Veronique Van Speybroeck

Full professor (EA17) - Head of CMM
+32 (0)9 264 65 58
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 9052 Zwijnaarde
Office n°033

Ab initio chemical kinetics, Reactivity, supramolecular systems, nanostructured materials, nanoporous materials.

Biography

Veronique Van Speybroeck is full professor at the Ghent University within the Faculty of Engineering and Architecture, since October 2012. She also holds a position as Research Professor at the Ghent University since October 2007.

She graduated as engineer in physics at the Ghent University in 1997 and obtained her Ph.D in 2001 on a subject dealing with theoretical simulations of chemical reactions with static and dynamical approaches under the supervision of Prof. M. Waroquier. She was co-founder in 1997 of the Center for Molecular Modeling (CMM), which is now composed of about 35 researchers. In this Center, she is leading the “Computational Molecular Modeling” division.

After her PhD she received a postdoctoral fellowship from the National Fund for Scientific Research Flanders and had the possibility to travel to various foreign institutes for short periods.
She built up a large expertise in first principle kinetics in nanoporous materials in the frame of an ERC starting grant, awarded in 2010 on a subject dealing with accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials. Her current research interests focus on first principle molecular dynamics simulations of complex chemical transformation in nanoporous materials, for which she received an ERC Consolidator grant in 2015.

She is also an elected member of the Royal (Flemish) Academy for Science and the Arts of Belgium (KVAB, www.kvab.be). Furthermore she participates in various activities to enhance the impact of science on society. She is member of the STEM-platform which was installed by the Flemish government to promote Science, Technology, Engineering and Mathematics training and careers.

Teaching

Lecturer or co-lecturer of following Master Courses belonging to the study programs of the Faculty of Engineering and Architecture :
Atomic and Molecular Physics
Molecular Modeling of industrial processes
Chemistry of Industrial Processes

Lecturer or co-lecturer of following Bachelor Courses belonging to the study programs of the Faculty of Engineering and Architectur :
Statistische Fysica en Moleculaire Structuur
Natuurkunde III
Kwantummechanica II

A1 publications

Submitted / In revision / In press

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification , C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck , Journal of Catalysis , Submitted , 2017 , IF: 7.354 , 4/135 [Q1]
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane , J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , Journal of Catalysis , In press , 2017 , IF: 7.354 , 4/135 [Q1]

Published online

Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , Chemistry of Materials , Published online , 2017 , IF: 9.407 , 15/271 [Q1]
Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions , H.A. Houck, K. De Bruycker, S. Billiet, B. Dhanis, H. Goossens, S. Catak, V. Van Speybroeck, J.M. Winne, F. Du Prez , Chemical Science , Published online , 2017 , IF: 9.144 , 14/163 [Q1]
Metal-organic and covalent organic frameworks as single-site catalysts , S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon , Chemical Society Reviews , Published online , 2017 , IF: 34.090 , 2/163 [Q1]
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions. , J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck , ChemCatChem , Published online , 2017 , IF: 4.724 , 29/144 [Q1]

2017

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted-Acid Zeolites , J. Van der Mynsbrugge, A. Janda, S. Mallikarjun Sharada, L.-C. Lin, V. Van Speybroeck, M. Head-Gordon, A.T. Bell , ACS Catalysis , 7, 2685-2697 , 2017 , IF: 9.307 , 11/144 [Q1]
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions , S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Journal of Chemical Theory and Computation (JCTC) , 13 (1), 161–179 , 2017 , IF: 5.301 , 5/35 [Q1]
Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity , W. Debrouwer, D. Hertsen, T.S.A Heugebaert, E. Birsen Boydas, V. Van Speybroeck, S. Catak, C.V. Stevens , Journal of Organic Chemistry , 82 (1), 188–201 , 2017 , IF: 4.785 , 7/59 [A1]
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 345, 53-69 , 2017 , IF: 7.354 , 4/135 [Q1]

2016

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , Chemistry of Materials , 29 (3), pp 975–984 , 2016 , IF: 9.41
Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck , ChemPhysChem , 17 (21), 3447–3459 , 2016 , IF: 3.138 , 8/35 [Q1]
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach , T. Furuncuoğlu, B. Kura, S. Catak, H. Goossens, V. Van Speybroeck, M. Waroquier, V. Aviyente , European Polymer Journal , 83, 67–76 , 2016 , IF: 3.485 , 13/85 [Q1]
Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , I. Yarulina, S. Bailleul, A. Pustovarenko, J. Ruiz-Martinez, K. De Wispelaere, J. Hajek, B.M. Weckhuysen, K. Houben, M. Baldus, V. Van Speybroeck, F. Kapteijn, J. Gascon , ChemCatChem , 8 (19) 3057–3063 , 2016 , IF: 4.724 , 29/144 [Q1]
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support , S. Clerick, E. De Canck, K. Hendrickx, V. Van Speybroeck, P. Van der Voort , Green Chemistry , 18, 6035–6045 , 2016 , IF: 8.506 , 16/163 [Q1]
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Chemistry of Materials , 28 (16), 5721-5732 , 2016 , IF: 9.407 , 15/271 [Q1]
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 120 (27), 14934-14947 , 2016 , IF: 4.509 , 38/271 [Q1]
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks , M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck , CrystEngComm , 18 (37), 7056-7069 , 2016 , IF: 3.849 , 4/26 [Q1]
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection , L. Stassen, B. Bueken, H. Reinsch, J.F.M. Oudenhoven, D. Wouters, J. Hajek, V. Van Speybroeck, N. Stock, P.M. Vereecken, R. Van Schajik, D. De Vos, R. Ameloot , Chemical Science , 7, 5827-5832 , 2016 , IF: 9.144 , [Q1]
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes , S. Wouters, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 145 (5), 054120 , 2016 , IF: 2.894 , 9/35 [Q2]
Is the error on first-principles volume predictions absolute or relative? , K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier , Computational Materials Science , 117, 390-396 , 2016 , IF: 2.086 , 100/271 [Q2]
Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica , J. Ouwehand, J. Lauwaert, D. Esquivel, K. Hendrickx, V. Van Speybroeck, J.W. Thybaut, P. Van der Voort , European Journal of Inorganic Chemistry , 2016, 13-14, 2144-2151 , 2016 , IF: 2.942 , 13/65 [Q1]
A systematic study of the chemical and hydrothermal stability of some “stable” Metal Organic Frameworks , K. Leus, T. Bogaerts, J. De Decker, H. Depauw, K. Hendrickx, H. Vrielinck, V. Van Speybroeck, P. Van der Voort , Microporous and Mesoporous Materials , 226, 110-116 , 2016 , IF: 3.349 , 10/71 [Q1]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 340, 227 - 235 , 2016 , IF: 7.354 , 4/135 [Q1]
Reproducibility in density functional theory calculations of solids , K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier , Science , 351 (6280), 1415-aad3000-7 , 2016 , IF: 34.661 , 2/63 [Q1]
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 , IF: 5.287 , 28/144 [Q1]
Ab initio study of the trapping of polonium on noble metals , K. Rijpstra, A. Van Yperen-De Deyne, E. A. Maugeri, J. Neuhausen, M. Waroquier, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 472, 35-42 , 2016 , IF: 2.199 , 2/32 [Q1]
Cutting the cost of carbon capture: a case for carbon capture and utilization , L. Joos, J. Huck, V. Van Speybroeck, B. Smit , Faraday Discussions , 192, 391-414 , 2016 , IF: 3.544 , 43/144 [Q2]
Vibrational fingerprint of the absorption properties of UiO-type MOF materials , A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 , IF: 1.806 , 92/144 [Q3]
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation , B. Bueken, F. Vermoortele, M.J. Cliffe, M.T. Wharmby, D. Foucher, J. Wieme, L. Vanduyfhuys, C. Martineau, N. Stock, F. Taulelle, V. Van Speybroeck, A.L. Goodwin, D. De Vos , Chemistry - A European Journal , 2016, 22, 1-5 , 2016 , IF: 5.771 , 24/163 [Q1]
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy , K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez , ACS Catalysis , 6, 1991-2002 , 2016 , IF: 9.307 , 11/144 [Q1]
Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia , S.L. Moors, B. Brigou, D. Hertsen, P. Balazs, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft , Journal of Organic Chemistry , 81 (4), 1635-1644 , 2016 , IF: 4.785 , 7/59 [Q1]
Mechanical energy storage performance of an aluminum fumarate metal-organic framework , P.G. Yot, L. Vanduyfhuys, E. Alvarez, J. Rodriguez, J.-P. Itié, P. Fabry, N. Guillou, T. Devic, P.L. Llewellyn, V. Van Speybroeck, C. Serre, G. Maurin , Chemical Science , 7, 446-450 , 2016 , IF: 9.144 , 14/163 [Q1]
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents , T. De Meyer, I. Steyaert, K. Hemelsoet, R. Hoogenboom, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 124 (2016), 249-257 , 2016 , IF: 4.055 , 1/23 [Q1]
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , M. Sluydts, K. De Nolf, V. Van Speybroeck, S. Cottenier, Z. Hens , ACS Nano , 10 (1), 1462-1474 , 2016 , IF: 13.334 , 9/271 [Q1]

2015

PPV Polymerization via the Gilch Route: Diradical Character of Monomers , J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak , Chemistry - A European Journal , 21, 19176-19185 , 2015 , IF: 5.771 , 24/163 [Q1]
A comparison of barostats for the mechanical characterization of metal-organic frameworks , S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 11 (12), 5583-5597 , 2015 , IF: 5.301 , 5/35 [Q1]
Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework , D.E.P. Vanpoucke, K. Lejaeghere, V. Van Speybroeck, M. Waroquier, A. Ghysels , Journal of Physical Chemistry C , 119, 23752-23766 , 2015 , IF: 4.509 , 38/271 [Q1]
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks , J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 331, 1-12 , 2015 , IF: 7.354 , 4/135 [Q1]
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster , B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos , Angewandte Chemie int. Ed. , 127, 14118 –14123 , 2015 , IF: 11.709 , 11/163 [Q1]
Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 , IF: 4.509 , 38/271 [Q1]
Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 , I. Lezcano-Gonzalez, D. Wragg, W. A. Slawinski, K. Hemelsoet, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, A. Beale , Journal of Physical Chemistry C , 119 (43), 24393-24403 , 2015 , IF: 4.509 , 38/271 [Q1]
Advances in theory and their application within the field of zeolite chemistry , V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow , Chemical Society Reviews , Vol. 44 , 7044-7111 , 2015 , IF: 34.090 , 2/163 [Q1]
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Energy & Environmental Science , 8, 2480-2491 , 2015 , IF: 25.427 , 1/225 [Q1]
Beyond the diketopiperazine family with alternatively bridged brevianamide F analogues , I. Wauters, H. Goossens, E. Delbeke, K. Muylaert, B.I. Roman, K. Van Hecke, V. Van Speybroeck, C.V. Stevens , Chemistry - A European Journal , 80 (16), 8046-8054 , 2015 , IF: 5.771 , 24/163 [Q1]
Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 , IF: 1.678 , 99/144 [Q3]
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction , T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck , CrystEngComm , 17, 8612–8622 , 2015 , IF: 3.849 , 4/26 [Q1]
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye , Journal of Catalysis , 328, 186-196 , 2015 , IF: 7.354 , 4/135 [Q1]
Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines , P. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, S. Catak, J. van Hest, V. Van Speybroeck, R. Hoogenboom , Polymer Chemistry , 7 (17), 2711-2719 , 2015 , IF: 5.687 , 4/85 [Q1]
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , Chemistry - A European Journal , 21 (26), 9385-9396 , 2015 , IF: 5.771 , 24/163 [Q1]
The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , Journal of Molecular Catalysis A: Chemical , Vol. 406, 106-113 , 2015 , IF: 3.958 , 37/144 [Q2]
Mechanistic investigation on the oxygen transfer with the manganese-salen complex , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , ChemCatChem , 7 (17), 2711–2719 , 2015 , IF: 4.724 , 29/144 [Q1]
Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature , A. Van Yperen-De Deyne, K. Rijpstra, M. Waroquier, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 458, 288-295 , 2015 , IF: 2.199 , 2/32 [Q1]
Au@UiO-66: a base free oxidation catalyst , K. Leus, P. Concepcion, M. Vandichel, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort , RSC Advances , 5 (29), 22334–22342 , 2015 , IF: 3.289 , 48/163 [Q1]
On the convergence of atomic charges with the size of the enzymatic environment , D.E.P. Vanpoucke, J. Olah, F. De Proft, V. Van Speybroeck, G. Roos , Journal of Chemical Information and Modeling (JCIM) , Volume 55 Issue 3 page 564–571 , 2015 , IF: 3.657 , 6/143 [Q1]
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 , H. Goossens, T.S.A Heugebaert, B. Dereli, M. Van Overtveldt, O. Karahan, I. Doğan, M. Waroquier, V. Van Speybroeck, V. Aviyente, S. Catak, C.V. Stevens , European Journal of Organic Chemistry , 2015 (6), 1211–1217 , 2015 , IF: 3.068 , 17/59 [Q2]
QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input , L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck , Journal of Computational Chemistry , 36, 13, 1015–1027 , 2015 , IF: 3.648 , 40/163 [Q1]
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J.M. Winne, S. Wouters, L. Hermosilla, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , Journal of Organic Chemistry , 80 (5) 2609-2620 , 2015 , IF: 4.785 , 7/59 [Q1]
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer , P.J.M. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, M.A. Boerman, H. Goossens, S. Catak, J.C.M. van Hest, V. Van Speybroeck, R. Hoogenboom , Polymer Chemistry , 6, 514-518 , 2015 , IF: 5.687 , 4/85 [Q1]
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , CrystEngComm , 17 (2), 395-406 , 2015 , IF: 3.849 , 4/26 [Q1]

2014

Critical analysis of the accuracy of models predicting or extracting liquid structure information , M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry B , 118 (9), 2451–2470 , 2014 , IF: 3.302 , 44/139 [Q2]
Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 , IF: 2.670 , 52/259 [Q1]
First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach , M. Vandichel, S. Biswas, K. Leus, J. Paier, J. Sauer, T. Verstraelen, P. Van der Voort, M. Waroquier, V. Van Speybroeck , ChemPlusChem , 79 (8), 1183–1197 , 2014 , IF: 2.997 , 43/157 [Q2]
Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study , E. Verheyen, L. Joos, C. Martineau, C.J. Dawson, C. Weidenthaler, W. Schmidt, R. Yuan, E. Breynaerts, V. Van Speybroeck, M. Waroquier, F. Taulelle, M.M.J. Treacy, J.A. Martens, C. Kirschhock , Materials Horizons , Vol. 1 , 582 - 587 , 2014 , IF: --.--- , New journal
Generation of base catalytic activity in alkaline earth 1,3,5-benzenetricarboxylate MOFs via controlled selective decomposition of structural nitrate anions , P. Valvekens, D. Jonckheere, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, E. Smolders, D. Depla, D. Roeffaers, D. De Vos , Chemical Science , 5 (11), 4517-4524 , 2014 , IF: 9.211 , 14/157 [Q1]
Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites , P. Valvekens, M. Vandichel, M. Waroquier, V. Van Speybroeck, D. De Vos , Journal of Catalysis , 317, 1–10 , 2014 , IF: 6.921 , 5/134 [Q1]
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 140, 241103 , 2014 , IF: 2.952 , 8/34 [Q1]
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 , IF: 7.443 , 5/88 [Q1]
Triazolinediones enabling ultrafast and reversible click chemistry for facile design of healable and reshapable polymers , S. Billiet, K. De Bruycker, F. Driessen, H. Goossens, V. Van Speybroeck, J. Winne, F. Du Prez , Nature Chemistry , 6 (9), 815-821 , 2014 , IF: 25.325 , 3/157 [Q1]
Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , Physical Chemistry Chemical Physics (PCCP) , 16 (32), 17196-17205 , 2014 , IF: 4.493 , 6/34 [Q1]
Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic , K. Rijpstra, A. Van Yperen-De Deyne, J. Neuhausen, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 450 (1–3), 287–291 , 2014 , IF: 1.865 , 2/34 [Q1]
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , ChemCatChem , 6 (7), 1906-1918 , 2014 , IF: 4.556 , 31/139 [Q1]
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al) , P.G. Yot, Z. Boudene, J. Macia, D. Granier, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, T. Devic, C. Serre, G. Ferey, N. Stock, G. Maurin , Chemical Communications , 50, 9462-9464 , 2014 , IF: 6.834 , 20/157 [Q1]
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 102, 241-250 , 2014 , IF: 3.966 , 1/22 [Q1]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 2.952 , 8/34 [Q1]
Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis , L. Joos, I. Filot, S. Cottenier, E. Hensen, M. Waroquier, V. Van Speybroeck, R.A. van Santen , Journal of Physical Chemistry C , 118 (10), 5317–5327 , 2014 , IF: 4.772 , 32/259 [Q1]
Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate , Mi-Kyung Ji, D. Hertsen, D.-H. Yoon, H. Eum, H. Goossens, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, H.-J. Ha , Chemistry - An Asian Journal , 2014 (9), 1060-1067 , 2014 , IF: 4.587 , 26/157 [Q1]
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , Critical Reviews in Solid State and Materials Sciences , 39 (1), 1-24 , 2014 , IF: 6.450 , 24/259 [Q1]
Ab initio based thermal property predictions at a low cost: An error analysis , K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier , Physical Review B , 89, 014304 , 2014 , IF: 3.736 , 14/67, Q1
Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, I. Van Driessche, P. Bultinck , Journal of the American Ceramic Society , 97 (1), 258-266 , 2014 , IF: 2.610 , 3/26 [Q1]
Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems , I. Lezcano-Gonzalez, U. Deka, A. Van Yperen-De Deyne, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, B.M. Weckhuysen, A.M. Beale , Physical Chemistry Chemical Physics (PCCP) , 16, 1639-1650 , 2014 , IF: 4.493 , 6/34 [Q1]
Vanadium Metal-Organic Frameworks: Structures and Applications , P. Van der Voort, K. Leus, Y-Y Liu, M. Vandichel, V. Van Speybroeck, M. Waroquier, S. Biswas , New Journal of Chemistry , 38, 1853-1867 , 2014 , IF: 3.086 , 41/157 [Q2]

2013

Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6 , K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck , CrystEngComm , 2013 (15), 10440-10444 , 2013 , IF: 3.858 , 4/23 [Q1]
New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties , S. Biswas, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Journal of Physical Chemistry C , 117 (44), 22784–22796 , 2013 , IF: 4.835 , 29/251 [Q1]
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Catalysis , 2013 (3), 2556–2567 , 2013 , IF: 7.572 , 15/136 [Q1]
Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene , Y-Y Liu, K. Leus, T. Bogaerts, K. Hemelsoet, E. Bruneel, V. Van Speybroeck, P. Van der Voort , ChemCatChem , 5 (12), 3657–3664 , 2013 , IF: 5.044 , 26/136 [Q1]
Ranking the stars: A refined Pareto approach to computational materials design , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , Physical Review Letters , 111 (7), 075501 , 2013 , IF: 7.728 , 6/77 [Q1]
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B. De Sterck, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 , IF: 5.696 , 22/148 [Q1]
Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation , B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 15 (40), 17354-17365 , 2013 , IF: 4.198 , 5/33 [Q1]
Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, F. Lynen, V. Van Speybroeck, P. Van der Voort , Chemical Communications , 2013 (49), 8021-8023 , 2013 , IF: 6.718 , 20/148 [Q1]
Synthesis modulation as a tool to increase the catalytic activity of MOFs: the unique case of UiO-66(Zr) , F. Vermoortele, B. Bueken, G. Le Bars, B. Van de Voorde, M. Vandichel, K. Houthoofd, A. Vimont, M. Daturi, M. Waroquier, V. Van Speybroeck, C. Kirschhock, D. De Vos , JACS (Journal of the American Chemical Society) , 135 (31), 11465–11468 , 2013 , IF: 11.444 , 10/148 [Q1]
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization , M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 305, 118-129 , 2013 , IF: 6.073 , 4/133 [Q1]
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling , H. Goossens, S. Catak, M. Glassner, V. De La Rosa, B. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom , ACS Macro Letters , 2, 651-654 , 2013 , IF: 5.242 , 6/82 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 , IF: 5.696 , 22/148 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 14 (8),1526-1545 , 2013 , IF: 3.360 , 7/33 [Q1]
Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst , K. Leus, G. Vanhaelewyn, T. Bogaerts, Y-Y Liu, F. Esquivel, F. Callens, G.B. Marin, V. Van Speybroeck, H. Vrielinck, P. Van der Voort , Catalysis Today , 208, 97-105 , 2013 , IF: 3.309 , 15/133 [Q1]
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study , Y-Y Liu, R. Decadt, T. Bogaerts, K. Hemelsoet, A.M. Kaczmarek, D. Poelman, M. Waroquier, V. Van Speybroeck, R. Van Deun, P. Van der Voort , Journal of Physical Chemistry C , 117 (21), 11302–11310 , 2013 , IF: 4.835 , 29/251 [Q1]
Origins of the Solvent Effect on the Propagation Kinetics of Acrylic Acid and Methacrylic Acid , I. Değirmenci, T. Furuncuoğlu, O. Karahan, V. Van Speybroeck, M. Waroquier, V. Aviyente , Journal of Polymer Science Part A: Polymer Chemistry , 51 (9), 2024–2034 , 2013 , IF: 3.245 , 14/84 [Q1]
Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: a highly enantioselective and stable asymmetric epoxidation catalyst , J. De Decker, T. Bogaerts, I. Muylaert, S. Delahaye, F. Lynen, V. Van Speybroeck, A. Verberckmoes, P. Van der Voort , Materials Chemistry and Physics , 141 (2013), 967-972 , 2013 , IF: 2.129 , 70/251 [Q2]
On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 , A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit , Journal of Physical Chemistry C , 117, 11540-11554 , 2013 , IF: 4.835 , 29/251 [Q1]
New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity , Y-Y Liu, S. Couck, M. Vandichel, M. Grzywa, K. Leus, S. Biswas, D. Volkmer, J. Gascon, F. Kapteijn, J.F.M. Denayer, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Inorganic Chemistry , 52 (1), 113-120 , 2013 , IF: 4.794 , 4/44 [Q1]
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 9 (5), 2221–2225 , 2013 , IF: 5.310 , 3/33 [Q1]
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 305, 76-80 , 2013 , IF: 6.073 , 4/133 [Q1]
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Physics , 138 (7), 07408 , 2013 , IF: 3.122 , 8/33 [Q1]
Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA , E. Pauwels, D.D. Claeys, J. Martins, M. Waroquier, G. Bifulco, V. Van Speybroeck, A. Madder , RSC Advances , 2013 (3), 3925-3938 , 2013 , IF: 3.708 , 35/148 [Q2]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, M. Waroquier , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols , M. Ide, M. El-Roz, E. De Canck, A. Vicente, T. Planckaert, T. Bogaerts, I. Van Driessche, F. Lynen, V. Van Speybroeck, F. Thibault-Starzyk, P. Van der Voort , Physical Chemistry Chemical Physics (PCCP) , 15, 642-650 , 2013 , IF: 4.198 , 5/33 [Q1]
Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity , K. Mollet, H. Goossens, N. Piens, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , Chemistry - A European Journal , 19 (10), 3383-3396 , 2013 , IF: 5.696 , 22/148 [Q1]
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow , L. Van der Schueren, T. De Meyer, I. Steyaert, O. Ceylan, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Carbohydrate Polymers , 91 (1), 284-293 , 2013 , IF: 3.916 , 4/71 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1]

2012

Design of zeolite by inverse sigma transformation , E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens , Nature Materials , 11 (12), 1059-1064 , 2012 , IF: 35.749 , 1/239 [Q1]
Tuning of CeO2 buffer layers for coated superconductors through doping , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , Applied Surface Science , 260, 32-35 , 2012 , IF: 2.112 , 2/17 [Q1]
Synthesis, characterization and sorption properties of NH2-MIL-47 , K. Leus, S. Couck, M. Vandichel, G. Vanhaelewyn, Y-Y Liu, G.B. Marin, I. Van Driessche, D. Depla, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Physical Chemistry Chemical Physics (PCCP) , 14, 15562–15570 , 2012 , IF: 3.829 , 6/34 [Q1]
Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds , A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente , Chemistry - A European Journal , 18 (40), 12725-12732 , 2012 , IF: 5.831 , 21/152 [Q1]
Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide , M. Vandichel, K. Leus, P. Van der Voort, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 294, 1-18 , 2012 , IF: 5.787 , 5/133 [Q1]
Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid , S. Heylen, L. Joos, V. Van Speybroeck, C. Kirschhock, J.A. Martens , Angewandte Chemie int. Ed. , 51 (44), 11010-11013 , 2012 , IF: 13.734 , 7/152 [Q1]
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol , M. Van Houteghem, T. Verstraelen, A. Ghysels, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Chemical Physics , 137 (10), 104506 , 2012 , IF: 3.164 , 8/34 [Q1]
The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 545, 138-143 , 2012 , IF: 2.145 , 13/34 [Q2]
Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts , J. Van der Mynsbrugge, M. Visur, U. Olsbye, P. Beato, M. Bjørgen, V. Van Speybroeck, S. Svelle , Journal of Catalysis , 292, 201-212 , 2012 , IF: 5.787 , 5/133 [Q1]
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al) , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 8 (9), 3217-3231 , 2012 , IF: 5.309 , 3/34 [Q1]
Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Chemistry - A European Journal , 18 (26), 8120-8129 , 2012 , IF: 5.831 , 21/152 [Q1]
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system , A. Ghysels, M. Vandichel, T. Verstraelen, M. van der Veen, D. De Vos, M. Waroquier, V. Van Speybroeck , Theoretical Chemistry Accounts , 131 (7) 1234-1246 , 2012 , IF: 2.233 , 62/134 [Q2]
Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks , F. Vermoortele, M. Vandichel, B. Van de Voorde, R. Ameloot, M. Waroquier, V. Van Speybroeck, D. De Vos , Angewandte Chemie int. Ed. , 51(20), 4887-4890 , 2012 , IF: 13.734 , 7/152 [Q1]
Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3) , Y-Y Liu, K. Leus, M. Grzywa, D. Weinberger, K. Strubbe, H. Vrielinck, R. Van Deun, D. Volkmer, V. Van Speybroeck, P. Van der Voort , European Journal of Inorganic Chemistry , (16) 2819 - 2827 , 2012 , IF: 3.344 , 11/55 [Q2]
Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems , A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 14 (30), 10690 - 10704 , 2012 , IF: 3.829 , 6/34 [Q1]
Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines , S. Mangelinckx, B. De Sterck, F. Colpaert, S. Catak, J. Jacobs, S. Rooryck, M. Waroquier, V. Van Speybroeck, N. De Kimpe , Journal of Organic Chemistry , 77 (7), 3415–3425 , 2012 , IF: 4.564 , 9/55 [Q1]
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics , B. Dogan, S. Catak, V. Van Speybroeck, M. Waroquier, V. Aviyente , Polymer , 53 (15), 3211-3219 , 2012 , IF: 3.379 , 15/83 [Q1]
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 116 (9), 5499-5508 , 2012 , IF: 4.814 , 26/239 [Q1]
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines , S. Stankovic, H. Goossens, S. Catak, M. Tezcan, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , Journal of Organic Chemistry , 77, 3181-3190 , 2012 , IF: 4.564 , 9/55 [Q1]
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow , L. Van der Schueren, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 94 (3), 443-451 , 2012 , IF: 3.532 , 1/22 [Q1]
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene , K. Leus, M. Vandichel, Y-Y Liu, I. Muylaert, J. Musschoot, H. Vrielinck, F. Callens, G.B. Marin, C. Detavernier, Y.Z. Khimyak, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Journal of Catalysis , 285 (1) 196-207 , 2012 , IF: 5.787 , 5/133 [Q1]
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models , T. Verstraelen, S.V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K. Smirnov , Journal of Physical Chemistry C , 116 (1), 490–504 , 2012 , IF: 4.814 , 26/239 [Q1]
Assessment of atomic charge models for gas-phase computations on polypeptides , T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 , IF: 5.309 , 3/34 [Q1]
Regioselectivity in the ring opening of non-activated aziridines , S. Stankovic, M. D'Hooghe, S. Catak, M. Waroquier, V. Van Speybroeck, N. De Kimpe, H-J. Ha , Chemical Society Reviews , 41, 643-665 , 2012 , IF: 24.892 , 2/152 [Q1]

2011

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations , J.M. Winne, S. Catak, M. Waroquier, V. Van Speybroeck , Angewandte Chemie int. Ed. , 50 (50) 11990–11993 , 2011 , IF: 13.455 , 7/152 [Q1]
Crystal structure prediction for iron as inner core material in heavy terrestrial planets , S. Cottenier, M.I.J. Probert, T. Van Hoolst, V. Van Speybroeck, M. Waroquier , Earth and Planetary Science Letters , 312, 237–242 , 2011 , IF: 4.180 , 4/76 [Q1]
Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study , T. Furuncuoğlu, I. Değirmenci, V. Aviyente, C. Atilgan, B. De Sterck, V. Van Speybroeck, M. Waroquier , Polymer , 52 (24), 5503 - 5512 , 2011 , IF: 3.438 , 14/78 [Q1]
Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study , H. Goossens, K. Vervisch, S. Catak, S. Stankovic, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Journal of Organic Chemistry , 76 (21), 8698-8709 , 2011 , IF: 4.450 , 9/56 [Q1]
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , Catalysis Today , 177 (1), 12-24 , 2011 , IF: 3.407 , 12/133 [Q1]
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , K. Mollet, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , Journal of Organic Chemistry , 76 (20), 8364–8375 , 2011 , IF: 4.450 , 9/56 [Q1]
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , S. Catak, K. Hemelsoet, L. Hermosilla, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 , IF: 5.925 , 18/152 [Q1]
Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Physical Review B , 84, 054110 , 2011 , IF: 3.691 , 13/69 [Q1]
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , Chemistry - A European Journal , 17(3) 9083–9093 , 2011 , IF: 5.925 , 18/152 [Q1]
Catalytic and molecular separation properties of Zeogrids and Zeotiles , J.A. Martens, J.W. Thybaut, J.F.M. Denayer, S. Pulinthanathu Sree, A. Aerts, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, A. Buekenhoudt, I. Vankelecom, W. Buijs, J. Persoons, G.V. Baron, S. Bals, G. Van Tendeloo, G.B. Marin, P.A. Jacobs, C. Kirschhock , Catalysis Today , 168, 17-27 , 2011 , IF: 3.407 , 12/133 [Q1]
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 , H. Dixit, N. Tandon, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens, V. Van Speybroeck, M. Waroquier , New Journal of Physics , 13, 063002 , 2011 , IF: 4.177 , 8/84 [Q1]
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system , K. Lejaeghere, S. Cottenier, S. Claessens, M. Waroquier, V. Van Speybroeck , Physical Review B , 83, 184201 , 2011 , IF: 3.691 , 13/69 [Q1]
Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone , K. Stevens, D.D. Claeys, S. Catak, S. Figaroli, M. Hocek, J.M. Tromp, S. Schürch, V. Van Speybroeck, A. Madder , Chemistry - A European Journal , 17 (25), 6940-6953 , 2011 , IF: 5.925 , 18/152 [Q1]
The significance of parameters in charge equilibration models , T. Verstraelen, P. Bultinck, V. Van Speybroeck, P.W. Ayers, D. Van Neck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 7 (6), 1750-1764 , 2011 , IF: 5.215 , 2/32 [Q1]
Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics , K. Hemelsoet, F. De Vleeschouwer, V. Van Speybroeck, F. De Proft, P. Geerlings, M. Waroquier , ChemPhysChem , 12(6), 1100-1108 , 2011 , IF: 3.412 , 6/32 [Q1]
Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism , S. Stankovic, S. Catak, M. D'Hooghe, H. Goossens, K. Abbaspour Tehrani, P. Bogaert, M. Waroquier, V. Van Speybroeck, N. De Kimpe , Journal of Organic Chemistry , 76 (7), 2157-2167 , 2011 , IF: 4.450 , 9/56 [Q1]
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth , M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 7, 1045-1061 , 2011 , IF: 5.215 , 2/32 [Q1]
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies , B. De Moor, A. Ghysels, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , Journal of Chemical Theory and Computation (JCTC) , 7(4), 1090-1101 , 2011 , IF: 5.215 , 2/32 [Q1]
Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study , N. Sakhabutdinova, A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, H. Vrielinck, F. Callens, M. Waroquier , Journal of Physical Chemistry A , 115(9), 1721-1733 , 2011 , IF: 2.946 , 8/32 [Q2]
UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate , A. Depla, E. Verheyen, A. Verfeyken, M. Van Houteghem, K. Houthoofd, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens , Journal of Physical Chemistry C , 115(22), 11077-11088 , 2011 , IF: 4.805 , 23/231 [Q1]
29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry , A. Depla, D. Lesthaeghe, T.S. van Erp, A. Aerts, K. Houthoofd, F. Fan, C. Li, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens , Journal of Physical Chemistry C , 115 (9), 3562–3571 , 2011 , IF: 4.805 , 23/231 [Q1]
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian , A. Ghysels, H. Lee Woodcock III, J.D. Larkin, B.T. Miller, Y. Shao, J. Kong, D. Van Neck, V. Van Speybroeck, M. Waroquier, B.R. Brooks , Journal of Chemical Theory and Computation (JCTC) , 7 (2), 496–514 , 2011 , IF: 5.215 , 2/32 [Q1]
First principle kinetic studies of zeolite-catalyzed methylation reactions , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, V. Van Speybroeck , ChemCatChem , 3 (1), 208-212 , 2011 , IF: 5.207 , 24/134 [Q2]

2010

Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization , S. Catak, M. D'Hooghe, T. Verstraelen, K. Hemelsoet, A. Van Nieuwenhove, H-J. Ha, M. Waroquier, N. De Kimpe, V. Van Speybroeck , Journal of Organic Chemistry , 75 (13), 4530–4541 , 2010 , IF: 4.002 , 8/56 [Q1]
The calculation of thermodynamic properties of molecules , V. Van Speybroeck, R. Gani, R.J. Meier , Chemical Society Reviews , 39, 1764-1779 , 2010 , IF: 26.585 , 2/147 [Q1]
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) , L. Hermosilla, S. Catak, V. Van Speybroeck, M. Waroquier, J. Vandenbergh, F. Motmans, P. Adriaensens, L. Lutsen, T. Cleij, D. Vanderzande , Macromolecules , 43 (18), 7424–7433 , 2010 , IF: 4.838 , 5/79 [Q1]
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation , K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Chemical Communications , 46, 5085-5087 , 2010 , IF: 5.787 , 17/147 [Q1]
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate , I. Değirmenci, S. Eren, V. Aviyente, B. De Sterck, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Macromolecules , 43 (13), 5602–5610 , 2010 , IF: 4.838 , 5/79 [Q1]
Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm , D.D. Claeys, T. Verstraelen, E. Pauwels, C.V. Stevens, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry A , 114 (25), 6879–6887 , 2010 , IF: 2.732 , 9/33 [Q2]
Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide , B. De Sterck, R. Vaneerdeweg, F. Du Prez, M. Waroquier, V. Van Speybroeck , Macromolecules , 43 (2), 827–836 , 2010 , IF: 4.838 , 5/79 [Q1]
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Journal of Chemical Information and Modeling (JCIM) , 50 (9), 1736–1750 , 2010 , IF: 3.822 , 2/97 [Q1]
Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures , K. Hemelsoet, F. Van Durme, V. Van Speybroeck, M-F. Reyniers, M. Waroquier , Journal of Physical Chemistry A , 114 (8), 2864–2873 , 2010 , IF: 2.732 , 9/33 [Q2]
Comparative study of various normal mode analysis techniques based on partial Hessians , A. Ghysels, V. Van Speybroeck, E. Pauwels, S. Catak, B.R. Brooks, D. Van Neck, M. Waroquier , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1]
Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways , M. D'Hooghe, S. Catak, S. Stankovic, M. Waroquier, Y. Kim, H-J. Ha, V. Van Speybroeck, N. De Kimpe , European Journal of Organic Chemistry , 25, 4920-4931 , 2010 , IF: 3.206 , 13/56 [Q1]
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study , E. Pauwels, R. Declerck, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]
Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions , S. Catak, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Journal of Organic Chemistry , 75 (3), 885–896 , 2010 , IF: 4.002 , 8/56 [Q1]
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion , M. Vandichel, D. Lesthaeghe, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 271 (1), 67-78 , 2010 , IF: 5.415 , 4/135 [Q1]
Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates , D.D. Claeys, C.V. Stevens, B.I. Roman, P. Van De Caveye, M. Waroquier, V. Van Speybroeck , Organic & Biomolecular Chemistry , 8, 3644-3654 , 2010 , IF: 3.451 , 12/56 [Q1]

2009

Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation , B. De Witte, H. Van Langenhove, K. Hemelsoet, K. Demeestere, P. De Wispelaere, V. Van Speybroeck, J. Dewulf , Chemosphere , 76 (5), 683-689 , 2009 , IF: 3.253 , 22/178 [Q1]
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 11 (26), 5222-5226 , 2009 , IF: 4.116 , 3/33 [Q1]
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach , A. Ghysels, D. Van Neck, B.R. Brooks, V. Van Speybroeck, M. Waroquier , Journal of Chemical Physics , 130 (8), 084107 , 2009 , IF: 3.093 , 6/33 [Q1]
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride , S. Young Yun, S. Catak, W. Koo Lee, M. D'Hooghe, N. De Kimpe, V. Van Speybroeck, M. Waroquier, Y. Kim, H-J. Ha , Chemical Communications , (18), 2508-2510 , 2009 , IF: 5.504 , 15/137 [Q1]
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments , R. Declerck, B. De Sterck, T. Verstraelen, G. Verniest, S. Mangelinckx, J. Jacobs, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 15 (3), 580 - 584 , 2009 , IF: 5.382 , 16/137 [Q1]
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis , T. Verstraelen, B.M. Szyja, D. Lesthaeghe, R. Declerck, V. Van Speybroeck, M. Waroquier, A.P.J. Jansen, A. Aerts, L.R.A Follens, J.A. Martens, C. Kirschhock, R.A. van Santen , Topics in Catalysis , 52 (9), 1261-1271 , 2009 , IF: 2.379 , 14/64 [Q1]
Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) , F. De Vleeschouwer, A. Toro-Labbe, S. Gutierrez-Oliva, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , Journal of Physical Chemistry A , 113 (27), 7899-7908 , 2009 , IF: 2.899 , 8/33 [Q1]
A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions , B. De Sterck, V. Van Speybroeck, S. Mangelinckx, G. Verniest, N. De Kimpe, M. Waroquier , Journal of Physical Chemistry A , 113 (22), 6375-6380 , 2009 , IF: 2.899 , 8/33 [Q1]
DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates , I. Değirmenci, V. Aviyente, V. Van Speybroeck, M. Waroquier , Macromolecules , 42 (8), 3033–3041 , 2009 , IF: 4.539 , 5/76 [Q1]
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , A. Ghysels, V. Van Speybroeck, E. Pauwels, D. Van Neck, B.R. Brooks, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 5 (5), 1203-1215 , 2009 , IF: 4.804 , 2/33 [Q1]
The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study , K. Hemelsoet, A. Nollet, M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , ChemCatChem , 1 (3), 373-378 , 2009 , IF: 3.345
Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion , D. Lesthaeghe, A. Horré, M. Waroquier, G.B. Marin, V. Van Speybroeck , Chemistry - A European Journal , 15 (41), 10803–10808 , 2009 , IF: 5.302 , 16/137 [Q1]
The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison , T. Verstraelen, V. Van Speybroeck, M. Waroquier , Journal of Chemical Physics , 131 (4), 044127 , 2009 , IF: 3.093 , 6/33 [Q1]

2008

MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth , D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, A. Ghysels, C. Kirschhock, J.A. Martens, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry C , 112 (25), 9186-9191 , 2008 , IF: 3.396 , [Q1]
olecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 112 (5), 1508 -1514 , 2008 , IF: 4.189
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks , K. Hemelsoet, V. Van Speybroeck, K.M. Van Geem, G.B. Marin, M. Waroquier , Molecular Simulation , 34 (2) ,193-199 , 2008 , IF: 1.325
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations , T. Verstraelen, M. Van Houteghem, V. Van Speybroeck, M. Waroquier , Journal of Chemical Information and Modeling (JCIM) , 48 (12), 2414–2424 , 2008 , IF: 3.643 , [Q1]
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , ChemPhysChem , 9 (16), 2349-2358 , 2008 , IF: 3.636
Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines , S. Mangelinckx, V. Van Speybroeck, P. Vansteenkiste, M. Waroquier, N. De Kimpe , Journal of Organic Chemistry , 73 (14) 5481-5488 , 2008 , IF: 3.952
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments , E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry B , 112 (25), 7618-7630 , 2008 , IF: 4.189 , [Q1]
Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations , E. Pauwels, R. Declerck, V. Van Speybroeck, M. Waroquier , Radiation Research , 169 (1), 8-18 , 2008 , IF: 3.043
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors , M. Sabbe, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , ChemPhysChem , 9 (1), 124-140 , 2008 , IF: 3.636
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach , A. Ghysels, V. Van Speybroeck, T. Verstraelen, D. Van Neck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 4 (4) 614-625 , 2008 , IF: 4.274 , [Q1]
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 112 (51), 13566-13573 , 2008 , IF: 2.871
An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities , F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , Journal of Organic Chemistry , 73 (22) 9109-9120 , 2008 , IF: 3.952
A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment , D.M. McCann, D. Lesthaeghe, P.W. Kletnieks, D.R. Guenther, M.J. Hayman, V. Van Speybroeck, M. Waroquier, J.F. Haw , Angewandte Chemie int. Ed. , 47 (28), 5179-5182 , 2008 , IF: 10.879
Synthesis of Tricyclic Phosphonopyrrolidines via IMDAF: Experimental and Theoretical Investigation of the Observed Stereoselectivity , D.D. Claeys, K. Moonen, B.I. Roman, V.N. Nemykin, V.V. Zhdankin, M. Waroquier, V. Van Speybroeck, C.V. Stevens , Journal of Organic Chemistry , 73 (20), 7921-7927 , 2008 , IF: 3.952
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks , T. Verstraelen, V. Van Speybroeck, M. Waroquier , Journal of Chemical Information and Modeling (JCIM) , 48 ( 7), 1530-1541 , 2008 , IF: 3.643 , [Q1]

2007

Global DFT-Based Reactivity Indicators:  An Assessment of Theoretical Procedures in Zeolite Catalysis , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry C , 111 (7), 3028-3037 , 2007 , IF: -.----
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals , B. Pinter, F. De Proft, V. Van Speybroeck, K. Hemelsoet, M. Waroquier, E. Chamorro, T. Veszpremi, P. Geerlings , Journal of Organic Chemistry , 72 (2), 348-356 , 2007 , IF: 3.959
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis:  An Overview of Theoretical Contributions , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Industrial & Engineering Chemistry Research , 46 (26), 8832-8838 , 2007 , IF: 1.749
Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons , A.G. Vandeputte, M. Sabbe, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , Journal of Physical Chemistry A , 111 (46), 11771–11786 , 2007 , IF: 2.918
arbon-Centered Radical Addition and β-Scission Reactions: Modeling of Activation Energies and Pre-exponential Factors , M. Sabbe, A.G. Vandeputte, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , Journal of Physical Chemistry A , 111 (34), 8416-8428 , 2007 , IF: 2.918
Electrophilicity and nucleophilicity index for radicals , F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , Organic Letters , 9 (14), 2721-2724 , 2007 , IF: 4.802
Vibrational Modes in partially optimized molecular systems , A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier , Journal of Chemical Physics , 126 (22), 224102 , 2007 , IF: 3.044
Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , Angewandte Chemie int. Ed. , 46 (8), 1311-1314 , 2007 , IF: 10.031
Ab Initio Study of Free-Radical Polymerization:  Defect Structures in Poly(vinyl chloride) , K. Van Cauter, B. Van den Bossche, V. Van Speybroeck, M. Waroquier , Macromolecules , 40 (4), 1321-1331 , 2007 , IF: 4.802
Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position:  Puckering Potential and Thermodynamic Properties , P. Vansteenkiste, V. Van Speybroeck, G. Verniest, N. De Kimpe, M. Waroquier , Journal of Physical Chemistry A , 111 (14), 2797-2803 , 2007 , IF: 2.918
Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates:  Structure−Reactivity Relationship , I. Değirmenci, D. Avci, V. Aviyente, K. Van Cauter, V. Van Speybroeck, G.B. Marin, M. Waroquier , Macromolecules , 40 (26), 9590–9602 , 2007 , IF: 4.802
Modeling elementary reactions in coke formation from first principles , V. Van Speybroeck, K. Hemelsoet, B. Minner, G.B. Marin, M. Waroquier , Molecular Simulation , 33 (9), 879-887 , 2007 , IF: 1.133
The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 3 (4), 1420–1434 , 2007 , IF: 4.308
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons? , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 444 (1-3), 17-22 , 2007 , IF: 2.207
Novel Synthesis of 3,4-Diaminobutanenitriles and 4-Amino-2-butenenitriles from 2-(Cyanomethyl)aziridines through Intermediate Aziridinium Salts:  An Experimental and Theoretical Approach , M. D'Hooghe, V. Van Speybroeck, A. Van Nieuwenhove, M. Waroquier, N. De Kimpe , Journal of Organic Chemistry , 72 (13), 4733-4740 , 2007 , IF: 3.959

2006

Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments , E. Pauwels, V. Van Speybroeck, M. Waroquier , Spectrochimica Acta Part A (Mol. & biomol.) , 63 (4), 795-801 , 2006 , IF: 1.270
Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings , P. Vansteenkiste, V. Van Speybroeck, G. Verniest, N. De Kimpe, M. Waroquier , Journal of Physical Chemistry A , 110 (10), 3838-3844 , 2006 , IF: 3.047
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 419 (1-3), 10-15 , 2006 , IF: 2.462
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier , Physical Review B , 74 (24), 245103 , 2006 , IF: 3.107
The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules , F. Stevens, V. Van Speybroeck, I. Carmichael, F. Callens, M. Waroquier , Chemical Physics Letters , 421 (1-3), 281-286 , 2006 , IF: 2.462
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization , D. Lesthaeghe, G. Delcour, V. Van Speybroeck, G.B. Marin, M. Waroquier , Microporous and Mesoporous Materials , 96 (1-3), 350-356 , 2006 , IF: 2.796
Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions , M. Saeys, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , ChemPhysChem , 7 (1), 188-199 , 2006 , IF: 3.449
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols , P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier , Chemical Physics , 328 (1-3), 251-258 , 2006 , IF: 1.984
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Chemical Physics Letters , 417(4-6), 309-315 , 2006 , IF: 2.462
Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach , E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 110 (14) , 6504-6513 , 2006 , IF: 3.047
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , Journal of Physical Chemistry B , 110 (16), 8204–8212 , 2006 , IF: 4.115
First-principles calculation of the EPR g tensor in extended periodic systems , R. Declerck, V. Van Speybroeck, M. Waroquier , Physical Review B , 73 (11), 115113 , 2006 , IF: 3.107
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Angewandte Chemie int. Ed. , 45 (11), 1714-1719 , 2006 , IF: 10.232
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities , P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier , Journal of Chemical Physics , 124 (4), 044314 , 2006 , IF: 3.166
X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models , V. Van Speybroeck, F. Stevens, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Journal of Physical Chemistry B , 110 (16), 8213-8218 , 2006 , IF: 4.115
Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, D. Moran, G.B. Marin, L. Radom, M. Waroquier , Journal of Physical Chemistry A , 110 (50), 13624-13631 , 2006 , IF: 3.047
Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation , S. Mangelinckx, D. Courtheyn, R. Verhe, V. Van Speybroeck, M. Waroquier, N. De Kimpe , Synthesis-Stuttgart , (13), 2260-2264 , 2006 , IF: 2.333
Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics , V. Van Speybroeck, G.B. Marin, M. Waroquier , ChemPhysChem , 7 (10), 2205-2214 , 2006 , IF: 3.449
Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics , K. Van Cauter, V. Van Speybroeck, P. Vansteenkiste, M-F. Reyniers, M. Waroquier , ChemPhysChem , 7 (1), 131-140 , 2006 , IF: 3.449
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene , K. Hemelsoet, D. Moran, V. Van Speybroeck, M. Waroquier, L. Radom , Journal of Physical Chemistry A , 110 (28), 8942-8951 , 2006 , IF: 3.047
Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation , V. Van Speybroeck, K. Moonen, K. Hemelsoet, C.V. Stevens, M. Waroquier , JACS (Journal of the American Chemical Society) , 128 (26), 8468-8478 , 2006 , IF: 7.696
Regio- and stereospecific ring opening of 1,1-dialkyl-2- (aryloxymethyl)aziridinium salts by bromide , M. D'Hooghe, V. Van Speybroeck, M. Waroquier, N. De Kimpe , Chemical Communications , 14, 1554 -1556 , 2006 , IF: 4.521

2005

DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Journal of Physical Chemistry B , 109 (16), 7952–7960 , 2005 , IF: 4.033
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? , V. Van Speybroeck, P. Vansteenkiste, D. Van Neck, M. Waroquier , Chemical Physics Letters , 402 (4-6), 479 - 484 , 2005 , IF: 2.438
Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates , V. Van Speybroeck, K. Van Cauter, B. Coussens, M. Waroquier , ChemPhysChem , 6 (1), 180-189 , 2005 , IF: 2.519
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals , M. Sabbe, M. Saeys, M-F. Reyniers, G.B. Marin, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 109 (33), 7466-7480 , 2005 , IF: 2.898
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? , P. Vansteenkiste, V. Van Speybroeck, E. Pauwels, M. Waroquier , Chemical Physics , 314 (1-3), 109-117 , 2005 , IF: 1.934
Comparative study of kinetics and reactivity indices of free radical polymerization reactions , K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , International Journal of Quantum Chemistry , 102 (4), 454-460 , 2005 , IF: 1.192
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations , V. Van Speybroeck, E. Pauwels, F. Stevens, F. Callens, M. Waroquier , International Journal of Quantum Chemistry , 101 (6), 761-769 , 2005 , IF: 1.192
Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides , F. Stevens, V. Van Speybroeck, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 7 (2), 240-249 , 2005 , IF: 2.519
Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S:  Ethers and Alcohols, or Sulfides and Thiols , P. Vansteenkiste, E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 109 (42), 9617–9626 , 2005 , IF: 2.898
N-Alkenyl-2-aziridinylmethyl Radicals and N-Alkenylaminyl Radicals in Cascade Cyclizations to Pyrrolizidines and Indolizidines , V. Van Speybroeck, N. De Kimpe, M. Waroquier , Journal of Organic Chemistry , 70 (9), 3674-3681 , 2005 , IF: 3.675
Ab initio EPR study of S and Se defects in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , International Journal of Quantum Chemistry , 102 (4), 409-414 , 2005 , IF: 1.192

2004

Density functional theory as a tool for the structure determination of radiation-induced bioradicals , F. De Proft, E. Pauwels, P. Lahorte, V. Van Speybroeck, M. Waroquier, P. Geerlings , Magnetic Resonance in Chemistry , 42 (Sp. Iss. S1), S3-S19 , 2004 , IF: 1.489
Efficient Use of Bifunctional Acid−Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , JACS (Journal of the American Chemical Society) , 126 (30), 9162–9163 , 2004 , IF: 6.903
Ab initio group contribution method for activation energies for radical additions , M. Saeys, M-F. Reyniers, G.B. Marin, V. Van Speybroeck, M. Waroquier , AIChE Journal , 50 (2), 426-444 , 2004 , IF: 1.761
Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine , E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 108 (51), 11321-11332 , 2004 , IF: 2.639
Reactivity Indices for Radical Reactions Involving Polyaromatics , K. Hemelsoet, V. Van Speybroeck, G.B. Marin, F. De Proft, P. Geerlings, M. Waroquier , Journal of Physical Chemistry A , 108 (35) , 7281-7290 , 2004 , IF: 2.639
DFT-EPR study of radiation-induced radicals in α-D-glucose , E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier , International Journal of Quantum Chemistry , 99 (2), 102-108 , 2004 , IF: 1.392
Reactivity and aromaticity of polyaromatics in radical cyclization reactions , V. Van Speybroeck, K. Hemelsoet, M. Waroquier, G.B. Marin , International Journal of Quantum Chemistry , 96(6), 568-576 , 2004 , IF: 1.392

2003

Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity , V. Van Speybroeck, M. Waroquier, Y. Martele, E. Schacht , International Journal of Quantum Chemistry , 91(3), 363-368 , 2003 , IF: 1.171
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state , E. Pauwels, V. Van Speybroeck, M. Waroquier , International Journal of Quantum Chemistry , 91(3), 511-516 , 2003 , IF: 1.171
A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations , V. Van Speybroeck, R.J. Meier , Chemical Society Reviews , 32 (3), 151-157 , 2003 , IF: 9.569
Ab Initio Calculations for Hydrocarbons:  Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions , M. Saeys, M-F. Reyniers, G.B. Marin, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 107 (43), 9147-9159 , 2003 , IF: 2.792
Ab initio study on elementary radical reactions in coke formation , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , International Journal of Quantum Chemistry , 91(3), 384-388 , 2003 , IF: 1.171
Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations , P. Vansteenkiste, V. Van Speybroeck, G.B. Marin, M. Waroquier , Journal of Physical Chemistry A , 107(17), 3139-3145 , 2003 , IF: 2.792

2002

Ab Initio Studies of Thermal Syn-Elimination Reactions in Carbonates:  Effect of Structure on Reactivity , V. Van Speybroeck, Y. Martele, E. Schacht, M. Waroquier , Journal of Physical Chemistry A , 106 (51), 12370–12375 , 2002 , IF: 2.765
Micropatterning of polyurethanes with lasers , Y. Martele, K. Callewaert, I. Swennen, K. Naessens, R. Baets, V. Van Speybroeck, M. Waroquier, H. Van Aert, P. Dierickx, E. Schacht , Polymer International , 51(11), 1172–1177 , 2002 , IF: 1.026
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature , Y. Martele, V. Van Speybroeck, M. Waroquier, E. Schacht , E-Polymers , 049 , 2002 , IF: --.---
The Kinetics of Cyclization Reactions on Polyaromatics from First Principles , V. Van Speybroeck, M-F. Reyniers, G.B. Marin, M. Waroquier , ChemPhysChem , 3 (10), 863–870 , 2002 , IF: 3.862
Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) , V. Van Speybroeck, D. Van Neck, M. Waroquier , Journal of Physical Chemistry A , 106 (38), 8945-8950 , 2002 , IF: 2.765

2001

Ab Initio Study of Radical Reactions: Cyclization Pathways for the Butylbenzene Radical (II) , V. Van Speybroeck, Y. Borremans, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Journal of Physical Chemistry A , 105 (32), 7713–7723 , 2001 , IF: 2.630
Ab Initio and Experimental Study on Thermally Degradable Polycarbonates:  The Effect of Substituents on the Reaction Rates , V. Van Speybroeck, M. Waroquier, Y. Martele, E. Schacht , JACS (Journal of the American Chemical Society) , 123 (43), 10650–10657 , 2001 , IF: 6.079
Density Functional Calculations on Alanine-Derived Radicals:  Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , Journal of Physical Chemistry A , 105 (38), 8794–8804 , 2001 , IF: 2.630
v-representability of one-body density matrices , D. Van Neck, M. Waroquier, K. Peirs, V. Van Speybroeck , Physical Review A , 64 (4), 042512 , 2001 , IF: 2.810

2000

Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I) , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Journal of Physical Chemistry A , 104 (46), 10939–10950 , 2000 , IF: 2.754

A2 publications

2002

Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , V. Van Speybroeck, K. Hemelsoet, M. Waroquier, G.B. Marin , Journal of Computational Methods in Sciences and Engineering , 2, 315 - 318 (from The Fourth European Conference on Computational Chemistry (EUCO-CC4)) , 2002

B publications

2017

Theoretical tool box for a better catalytic understanding , M. Waroquier, K. De Wispelaere, J. Hajek, S.M.J. Rogge, J. Van der Mynsbrugge, V. Van Speybroeck , Wiley-VCH , ISBN 978-3-527-339 , 2017

2014

Reactivity of Aziridinium Saits in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach , H. Goossens, D. Hertsen, S. Catak, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Springer [De Proft, Frank, Geerlings, Paul (Eds.)] , ISBN 9783642451485 , 2014

P1 publications

2015

Normal mode analysis of macromolecular systems with the mobile block Hessian method , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , AIP Conference Proceedings , 1642 (2015), 559 , 2015

2010

A coordinative saturated vanadium containing metal organic framework that shows a remarkable catalytic activity , K. Leus, I. Muylaert, V. Van Speybroeck, G.B. Marin, P. Van der Voort , Studies in Surface Science and Catalysis , 175, 329-332 , 2010

2008

Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Studies in Surface Science and Catalysis , 174, Part A, 741-744 , 2008

2007

Refinement of the supramolecular concept in methanol-to-olefin catalysis , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Studies in Surface Science and Catalysis , 170, 1668-1676 , 2007

2006

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES , Volume: 7A-B, pp. 576-579 , 2006

Invited talks

2016

First priniciples simulations of complex catalytic transformations in nanoporous materials , V. Van Speybroeck , UK Catalysis Hub Winter Cofernence , Harwell Campus, United Kingdom ,
Tue, 06/12/2016 to Wed, 07/12/2016
First principle modeling of catalysis and materials at the nanoscale , V. Van Speybroeck , Chemical Research in Flanders Symposium , Blankenberge ,
Mon, 24/10/2016 to Wed, 26/10/2016
Orthogonal band gap engineering of UiO-66 frameworks through active control of defects , K. Lejaeghere, A. De Vos, K. Hendrickx, S.M.J. Rogge, P. Van der Voort, V. Van Speybroeck , EMN Meeting 2016 on Active Matter , Las Vegas, NV, USA ,
Mon, 10/10/2016 to Fri, 14/10/2016
Density-functional theory and experiment: a match made in heaven or in hell? , K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, the Delta collaboration, S. Cottenier , EMN Meeting 2016 on Computation and Theory , Las Vegas, NV, USA ,
Mon, 10/10/2016 to Fri, 14/10/2016
First principle modeling of complex chemical transformations in zeolites and metal-organic frameworks , V. Van Speybroeck , French Conference on Catalysis (FCCat1) , Frejus, France ,
Mon, 23/05/2016 to Fri, 27/05/2016
Quality Control: Has Your DFT Code Been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , 2016 TMS Annual Meeting & Exhibition , Nashville, TN, USA ,
Sun, 14/02/2016 to Thu, 18/02/2016

2015

First-Principle Modeling of Chemical and Physical Transformations in Complex Molecular Environments , V. Van Speybroeck , 3rd meeting on Challenges in Computational Homogeneous Catalysis , Stockholm, Sweden ,
Thu, 03/09/2015 to Fri, 04/09/2015
First-Principle Modeling of Chemical and Physical Transformations in Complex Molecular Environments , V. Van Speybroeck , Challenges in Computational Homogeneous Catalysis , Stockholm, Sweden ,
Thu, 03/09/2015 to Fri, 04/09/2015
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Visit group of Prof. Geoffroy Hautier , Louvain-la-Neuve , Tue, 23/06/2015
Can catalysts be designed using theory? , V. Van Speybroeck , Satellite Meeting “Catalysis making the world a better place” , Chicheley Hall, Buckinghamshire ,
Wed, 10/06/2015 to Thu, 11/06/2015
DFT and experiment: a match made in heaven or in hell? , K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier , Abidev2015 , Liège, Belgium ,
Tue, 28/04/2015 to Thu, 30/04/2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials , V. Van Speybroeck , UC Berkeley , Berkeley, USA , Thu, 26/02/2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials , V. Van Speybroeck , Machine Learning for Many-Particle Systems , Los Angeles, CA, USA ,
Mon, 23/02/2015 to Fri, 27/02/2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials , V. Van Speybroeck , Machine Learning for Many-Particle Systems (http://www.ipam.ucla.edu/programs/workshops/machine-learning-for-many-particle-systems/?tab=overview) , IPAM, UCLA, USA ,
Mon, 23/02/2015 to Fri, 27/02/2015

2014

Towards simulations of complex chemical conversions in zeolites , V. Van Speybroeck, K. De Wispelaere , Dutch Zeolite Association “On Hybrids and Zeolites” , Gent , Tue, 07/10/2014
Critical analysis of liquid structure models , M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile ,
Sun, 05/10/2014 to Fri, 10/10/2014
Three years of computer experiments about Po and LBE: what did we learn? , K. Rijpstra, A. Van Yperen-De Deyne, V. Van Speybroeck, S. Cottenier , SEARCH/MAXIMA 2014 International Workshop , Karlsruhe, Germany , Fri, 03/10/2014
Ab initio modeling for the design of TCO’s: structural properties , K. Rijpstra, K. Lejaeghere, M. Waroquier, V. Van Speybroeck, S. Cottenier , The future of transparent conducting oxides , Hasselt, Belgium , Tue, 26/08/2014
Model guided design of nanomaterials for catalysis and adsorption , V. Van Speybroeck , 5th International conference on advanced nanomaterials , Aveiro, Portugal ,
Wed, 02/07/2014 to Fri, 04/07/2014
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, S. Cottenier , PSI-seminar , Villigen (Switzerland) , Fri, 09/05/2014
Towards applications of Metal-organic Frameworks through model-guided design , V. Van Speybroeck , , Ruhr-Universität Bochum, Germany , Fri, 21/02/2014
How to validate pseudopotentials? Methods of comparison , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?' , Paris, France ,
Tue, 28/01/2014 to Wed, 29/01/2014
The Delta parameter: which precision has a meaning on physical results? , S. Cottenier, K. Lejaeghere, V. Van Speybroeck , (presenting author: S. Cottenier), Pseudopotentials and PAW atomic data: beyond a "black art"? , Paris, France ,
Tue, 28/01/2014 to Wed, 29/01/2014
The value of HPC for Molecular Modeling applications , V. Van Speybroeck , VSC Users Day , Brussels, Internationaal Auditorium , Thu, 16/01/2014
DFT vs. reality: the error budget , S. Cottenier, K. Lejaeghere, J. Jaeken, V. Van Speybroeck , International workshop on computational physics and materials science ("Total energy and force methods") , Lausanne, Switzerland ,
Thu, 09/01/2014 to Sat, 11/01/2014

2013

ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Visit Guillaume Maurin , Montpellier, France ,
Tue, 01/10/2013 to Sun, 03/11/2013
Extended Hirshfeld: robust charges & accurate ESPs , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Visit Guillaume Maurin , Montpellier, France ,
Tue, 01/10/2013 to Thu, 03/10/2013
First principle chemical kinetics of reactions in gas phase, solution and nanoporous materials , V. Van Speybroeck , School on Atomistic Simulation Techniques , University of Antwerp ,
Mon, 23/09/2013 to Tue, 24/09/2013
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs , Gaithersburg, MD, USA ,
Tue, 13/08/2013 to Wed, 14/08/2013
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China ,
Sat, 29/06/2013 to Mon, 01/07/2013
Inverse Materials Design for Tungsten Alloys , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author S. Cottenier) International Workshop on High-throughput Materials Development , Ghent, Belgium ,
Tue, 11/06/2013 to Wed, 12/06/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Visit Konstantin Smirnov , Lille, France , Fri, 18/01/2013

2012

Finding candidate materials for the first wall of fusion reactors by an inverse strategy , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , (presenting author S. Cottenier) MRS Fall Meeting , Boston, USA ,
Sun, 25/11/2012 to Fri, 30/11/2012
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Visit Martin Müser , Jülich, Germany ,
Mon, 29/10/2012 to Tue, 30/10/2012
Error bars for solid-state density-functional theory predictions , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal ,
Mon, 01/10/2012 to Fri, 05/10/2012
Model-guided design of Metal-organic Frameworks , V. Van Speybroeck , Universiteit van Amsterdam , Amsterdam , Wed, 26/09/2012
Model-guided design of Metal-Organic Framework , V. Van Speybroeck , Invited seminar at van 't Hoff Institute for Molecular Sciences - University of Amsterdam , Amsterdam , Wed, 26/09/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives , Lausanne, Switzerland ,
Wed, 05/09/2012 to Fri, 07/09/2012
Error bars on DFT predictions: sense or nonsense? , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier), 19th WIEN2k Workshop , Waseda University, Tokyo, Japan ,
Mon, 03/09/2012 to Fri, 07/09/2012
First principle chemical kinetics in zeolites: The MTO process as a case study , V. Van Speybroeck , Technische Universität Munchen (J. Lercher group) , München, Germany , Tue, 10/01/2012

2011

Computational materials design for electricity generation in the 22nd century , S. Cottenier,K. Lejaeghere,V. Van Speybroeck , (presenting author S. Cottenier) 4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials , La Plata (Argentina) ,
Wed, 02/11/2011 to Fri, 04/11/2011
First principle kinetic studies of zeolite catalyzed reactions , V. Van Speybroeck , Department of Chemistry, University of Oslo , Oslo, Norway ,
Mon, 14/02/2011 to Wed, 16/02/2011

2010

First principle modeling of conjugated polymer formation , V. Van Speybroeck , Boğaziçi University, Bebek, Istanbul, Turkey , Wed, 22/09/2010

2008

The methanol to olefin process from theoretical perspective , V. Van Speybroeck , ESEP European Symposium 2008, Advanced Materials , Exxon Mobil, Belgium , Wed, 17/12/2008
Research activities CMM , V. Van Speybroeck , Jülich Forschungszentrum, Jülich, Germany , Fri, 29/08/2008
Ab initio reaction kinetics : Use of internal hindered rotors , V. Van Speybroeck , Combustion Chemistry Centre, National University of Galway , Galway, Ireland ,
Mon, 11/02/2008 to Tue, 12/02/2008

2007

Simulating reactions in organic solvents , V. Van Speybroeck , IInvited stay in the group of Prof. Aviyente , Bogazici University, Bebek, Istanbul, Turkey , Thu, 26/04/2007

2006

Reactivity of Cationic Rhodium/MonoPhos Lewis-acid catalysts for hydrogenation of olefins , V. Van Speybroeck , Workshop , Center for Surface Chemistry and Catalysis, Leuven ,
Thu, 07/12/2006 to Fri, 08/12/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck , DSM, Geleen, The Netherlands , Tue, 17/10/2006

2005

Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , E. Pauwels, V. Van Speybroeck, M. Waroquier , Invited stay in the group of Prof. G. Grampp, ESR and Photochemistry group, Technische Universität Graz, Austria ,
Tue, 13/12/2005 to Wed, 14/12/2005

2004

Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models , T. Verstraelen, V. Van Speybroeck, M. Waroquier , Friday lecture at EMAT, Antwerp, Belgium , Thu, 30/09/2004

2001

Thermal degradable polycarbonates , V. Van Speybroeck , Agfa Gevaert, Belgium , Thu, 29/11/2001

Talks

2017

On the Formation and Special Role of Formaldehyde in the Conversion of Methanol into Hydrocarbons , K. De Wispelaere, J. S. Martínez-Espín, S. Svelle, P. Beato, U. Olsbye, V. Van Speybroeck , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA ,
Sun, 04/06/2017 to Fri, 09/06/2017
Entropy sampling for zeolite-catalyzed reactions at operating conditions , K. De Wispelaere, T. Bligaard, J. K. Nørskov, V. Van Speybroeck , 253rd American Chemical Society Meeting , San Francisco, CA, USA ,
Sun, 02/04/2017 to Fri, 07/04/2017
Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands ,
Mon, 06/03/2017 to Wed, 08/03/2017

2016

A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, J. Hajek, M. Waroquier, V. Van Speybroeck , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium ,
Mon, 24/10/2016 to Wed, 26/10/2016
Abstract title: Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification. , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge ,
Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations , J. Hajek, K. De Wispelaere, A. De Vos, M. Waroquier, D. De Vos, V. Van Speybroeck , Annual IAP Meeting IAP-PAI P7/05 , Liège, Belgium , Mon, 12/09/2016
Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , K. Hendrickx, A. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, USA ,
Sun, 11/09/2016 to Thu, 15/09/2016
Density-functional theory and experiment: a match made in heaven or in hell? , K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier , ICAMM 2016 , Rennes, France ,
Mon, 05/09/2016 to Wed, 07/09/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials , R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck , From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands ,
Mon, 29/08/2016 to Fri, 02/09/2016
Exploring the nature of active sites for catalysis in UiO-66 , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA ,
Sun, 21/08/2016 to Thu, 25/08/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 , J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, M. Waroquier, V. Van Speybroeck , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA ,
Sun, 21/08/2016 to Thu, 25/08/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , DAMP , Montpellier, France , Mon, 18/07/2016
The CROP reaction of 2-oxazolines in silico , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck, S. Catak , Macro 2016 , Istanbul, Turkey ,
Sun, 17/07/2016 to Thu, 21/07/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride (CO), US ,
Tue, 12/07/2016 to Sat, 16/07/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations , P. Cnudde, K. De Wispelaere, J. Hajek, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 18th International Zeolite Conference (IZC18) , Rio de Janeiro, Brazil ,
Sun, 19/06/2016 to Fri, 24/06/2016
Orthogonal band gap engineering in Zr based MOFs , A. De Vos, K. Hendrickx, S.M.J. Rogge, K. Lejaeghere, V. Van Speybroeck , IAP-WP2 meeting , Zwijnaarde, Belgium , Fri, 17/06/2016
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , M. Sluydts, K. De Nolf, V. Van Speybroeck, S. Cottenier, Z. Hens , EMRS Spring Meeting 2016 , Lille, France ,
Mon, 02/05/2016 to Fri, 06/05/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future , Brussels, Belgium ,
Tue, 05/04/2016 to Fri, 08/04/2016
Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , 251st American Chemical Society (ACS) National Meeting , San Diego, CA, USA ,
Sun, 13/03/2016 to Thu, 17/03/2016
Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands ,
Mon, 07/03/2016 to Wed, 09/03/2016
Advanced molecular simulations of elementary steps in zeolite catalysis , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands ,
Mon, 07/03/2016 to Wed, 09/03/2016
Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , IAP 7 - PL3 meeting , Ghent, Belgium , Tue, 01/03/2016
Force fields derived from electronic structure computations , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design” , Ghent, Belgium , Tue, 01/03/2016
Metal-organic frameworks under pressure: A thermodynamic exploration , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulations , Amsterdam, The Netherlands , Fri, 08/01/2016

2015

Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , IWMCG-8 , Spa, Belgium ,
Sun, 15/11/2015 to Wed, 18/11/2015
Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , Chemical Physics Symposium , Waterloo, ON, Canada ,
Fri, 06/11/2015 to Sun, 08/11/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMAT2015 , Warsaw, Poland ,
Sun, 20/09/2015 to Thu, 24/09/2015
Recent Developments in Hirshfeld Density Partitioning Methods , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , FEMS EUROMAT 2015 , Warsaw, Poland ,
Sun, 20/09/2015 to Thu, 24/09/2015
Accelerated living cationic ring-opening polymerization of methyl ester functionalized 2-oxazoline monomers , D. Hertsen, M. Vergaelen, R. Hoogenboom, V. Van Speybroeck , IAP annual meeting , Hasselt, Belgium , Fri, 11/09/2015
'Bringing DFT codes back to the test bench: what did we learn? , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , Psi-k 2015 , Donostia-San Sebastián, Spain ,
Mon, 07/09/2015 to Thu, 10/09/2015
The effects of methanol or dimethyl ether as methylating agent during zeolite catalysed benzene methylation , J. S. Martínez-Espín, M. Westgård Erichsen, K. De Wispelaere, S. Svelle, P. Beato, V. Van Speybroeck, U. Olsbye , 12th European Congress on Catalysis (Europacat XII) , Kazan, Russia ,
Sun, 30/08/2015 to Fri, 04/09/2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides , J. Van der Mynsbrugge, S.L. Moors, V. Van Speybroeck, S. Catak , 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP) , Boston, MA, USA , COMP 393 ,
Sun, 16/08/2015 to Thu, 20/08/2015
Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations , J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , CATL 322 ,
Sun, 16/08/2015 to Thu, 20/08/2015
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck , CHITEL2015 , Torino, Italy ,
Sun, 26/07/2015 to Fri, 31/07/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , ZMPC2015 , Sapporo, Japan ,
Sun, 28/06/2015 to Thu, 02/07/2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , 24th North American Catalysis Society Meeting (NAM24) , Pittsburgh, PA, USA , O-Th-408-13 ,
Sun, 14/06/2015 to Fri, 19/06/2015
High-throughput screening of extrinsic point defect properties in Si and Ge DFT , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck , Annual Scientific Meeting of the Belgian Physical Society 2015 , Liège, Belgium ,
Wed, 13/05/2015 to Mon, 13/06/2016
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, V. Van Speybroeck , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 , J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66 , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , Modeling Photoactive Molecules , Nantes - France ,
Tue, 21/04/2015 to Fri, 24/04/2015
Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization , M. Vandichel, J. Hajek, D. De Vos, M. Waroquier, V. Van Speybroeck , Hybrid Materials 2015 , Sitges, Spain ,
Mon, 09/03/2015 to Fri, 13/03/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2015 to Wed, 04/03/2015
Insight in the activity of UiO-66-NH2 for the aldol condensation , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2015 to Wed, 04/03/2015
Engineering light-absorption in functionalized UiO-66 frameworks , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , N3C , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2015 to Wed, 04/03/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck , IAP PL3 meeting , Mons, Belgium , Thu, 05/02/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015
High-throughput screening of extrinsic point defect properties in Si and Ge , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , Euro-TMCS I , Granada, Spain , 19 ,
Wed, 28/01/2015 to Fri, 30/01/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, M. Waroquier, E.J. Meijer, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France ,
Sun, 25/01/2015 to Wed, 28/01/2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties , D.E.P. Vanpoucke, S. Cottenier, P. Bultinck, V. Van Speybroeck, I. Van Driessche , 39th International Conference and Exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , 63 ,
Sun, 25/01/2015 to Fri, 30/01/2015

2014

Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J. Winne, S. Wouters, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , MOLCHEM2014 , Istanbul, Turkey , Fri, 19/12/2014
Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2 , J. Hajek, M. Vandichel, D. De Vos, M. Waroquier, V. Van Speybroeck , Winter School for Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium ,
Mon, 08/12/2014 to Fri, 12/12/2014
Modeling Electrostatic Penetration Effects with Atoms in Molecules , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier , Symposium on Molecular Electrostatic Potentials , Brussels, Belgium , Wed, 22/10/2014
An efficient protocol to derive reliable additive nonbonding force fields , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili ,
Mon, 13/10/2014 to Tue, 14/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili ,
Mon, 13/10/2014 to Tue, 14/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , L. Joos, E. Verheyen, C. Martineau, C.J. Dawson, C. Weidenthaler, W. Schmidt, R. Yuan, E. Breynaerts, M. Waroquier, F. Taulelle, M.M.J. Treacy, J.A. Martens, C. Kirschhock, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili ,
Mon, 13/10/2014 to Tue, 14/10/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. De Clerck, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili ,
Mon, 13/10/2014 to Tue, 14/10/2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach , T. Bogaerts, V. Van Speybroeck, P. Van der Voort , The meeting of the Dutch Zeolite Association , Ghent Belgium , Tue, 07/10/2014
Au@UiO-66: a base free oxidation catalyst , K. Leus, P. Concepcion, M. Meledina, M. Vandichel, A. Grirrane, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort , DZA2014 , Ghent, Belgium , O4 ,
Tue, 07/10/2014 to Fri, 07/11/2014
Triazolinediones enabling click and transclick reactions , H. Goossens, S. Billiet, K. De Bruycker, F. Driessen, J.M. Winne, F. Du Prez, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile ,
Sun, 05/10/2014 to Fri, 10/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 ,
Mon, 08/09/2014 to Thu, 11/09/2014
Entropy-driven chemisorption of NOx on phosphotungstic acid , L. Joos, S. Heylen, T. Parac-Vogt, V. Van Speybroeck, C. Kirschhock, J.A. Martens , ACS Fall 2014 , San Francisco, USA ,
Sun, 10/08/2014 to Thu, 14/08/2014
Computational study of the reversible opening-closing of the COK-14 zeolite , L. Joos, E. Verheyen, E. Breynaerts, C. Kirschhock, J.A. Martens, C. Martineau, F. Taulelle, C.J. Dawson, M.M.J. Treacy, C. Weidenthaler, W. Schmidt, M. Waroquier, V. Van Speybroeck , ACS Fall 2014 , San Francisco, USA ,
Sun, 10/08/2014 to Thu, 14/08/2014
A mechanistic investigation of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom ,
Mon, 30/06/2014 to Fri, 04/07/2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom ,
Mon, 30/06/2014 to Fri, 04/07/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, S.L. Moors, B. Ensing, K. Hemelsoet, E.J. Meijer, M. Waroquier, V. Van Speybroeck , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom ,
Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis , M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye , 16th Nordic Symposium on Catalysis (NSC2014) , Oslo, Norway ,
Sun, 15/06/2014 to Tue, 17/06/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input , L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride, Colorado, United States ,
Sun, 15/06/2014 to Thu, 19/06/2014
Radiation induced damage in biomolecules. An ab initio molecular dynamics study on crystalline α-L-rhamnose , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , FemEx-Oslo conference , Oslo, Norway ,
Fri, 13/06/2014 to Mon, 16/06/2014
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France ,
Mon, 26/05/2014 to Fri, 30/05/2014
Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge , M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , EMRS Spring Meeting 2014 , Lille, France , X-16 ,
Mon, 26/05/2014 to Fri, 30/05/2014
Tailoring Metal-organic frameworks for adsorption applications , D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France ,
Mon, 26/05/2014 to Fri, 30/05/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions , K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier , E-MRS 2014 Spring Meeting , Lille, France ,
Mon, 26/05/2014 to Fri, 30/05/2014
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 247th ACS National Meeting & Exposition , Dallas, USA , COMP43 ,
Sun, 16/03/2014 to Thu, 20/03/2014
Molecular dynamics study of diffusion in 8-ring zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , NCCC XV , Noordwijkerhout , 1 ,
Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the mechanism of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions , K. De Wispelaere, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
A method for investigating radiation damage , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , Semi-Annual Norwegian Biophysics meeting , Oslo, Norway ,
Thu, 06/03/2014 to Fri, 07/03/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , ChemCys , Blankenberge, Belgium ,
Thu, 27/02/2014 to Fri, 28/02/2014
Towards better drug delivery systems: Theoretical calculations on the cationic ring-opening polymerization of poly(2-oxazoline)s , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck , ChemCys , Blankenberge, Belgium ,
Thu, 27/02/2014 to Fri, 28/02/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck , ChemCys , Blankenberge, Belgium ,
Thu, 27/02/2014 to Fri, 28/02/2014
COK-18, A chain-like POSiSil , S. Smet, S. Vandenbrande, P. Verlooy, L. Joos, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, J.A. Martens , Annual IAP - WP2 Meeting (P7/05) , Gent, Belgium , Wed, 05/02/2014
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 11th Quantum Chemistry in Belgium Meeting , Namur, Belgium , - , Thu, 23/01/2014

2013

Ligand engineering of colloidal nanocrystals , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , 14th UGent FEA PhD Symposium , Ghent Belgium , 83 , Fri, 06/12/2013
Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers , J. Durdevic, S. Catak, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XIth European Congress on Catalysis , Lyon - France ,
Sun, 01/09/2013 to Fri, 06/09/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck , Gordon Research Seminar Nanoporous Materials & Their Applications , Holderness, NH, USA ,
Sat, 10/08/2013 to Sun, 11/08/2013
Design of zeolite by inverse sigma transformation , E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens , IZC17 , Moscow, Russia , p. 70 ,
Sun, 07/07/2013 to Fri, 12/07/2013
The superacid that can keep our air superclean , L. Joos, S. Heylen, V. Van Speybroeck, C. Kirschhock, J.A. Martens , TEDxGhent , Gent , Sat, 22/06/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , T. Bogaerts, M. Vandichel, Y-Y Liu, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Congress on Catalysis Applied to. Fine Chemicals , Turku Finland ,
Sun, 16/06/2013 to Wed, 19/06/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck , MACADEMIA Annual Meeting , Brussels, Belgium ,
Mon, 10/06/2013 to Tue, 11/06/2013
Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Van Damme, S. Cottenier, P. Bultinck, I. Van Driessche, V. Van Speybroeck , Belgian Physical Society Meeting , Louvain-la-neuve, Belgium , CMN4 , Wed, 22/05/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck , Semi-annual SEARCH progress meeting , Pula, Sardinia, Italy ,
Mon, 06/05/2013 to Wed, 08/05/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics , K. Hemelsoet, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, Q. Qian, B.M. Weckhuysen , TD-DFT Conference , Nantes, France ,
Tue, 23/04/2013 to Fri, 26/04/2013
Modulating active sites in MOFs for improved Lewis acid or base catalysis , F. Vermoortele, P. Valvekens, A. Vimont, V. Van Speybroeck , 245th National Spring Meeting of the American-Chemical-Society (ACS) , New Orleans, USA , 1116-INOR ,
Sun, 07/04/2013 to Thu, 11/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, M. Waroquier, V. Van Speybroeck , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 ,
Mon, 11/03/2013 to Wed, 13/03/2013
An extended Pareto approach to computational materials design , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author K. Lejaeghere) DPG Spring Meeting , Regensburg, Germany , p. 390 ,
Mon, 11/03/2013 to Fri, 15/03/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials , L. Vanduyfhuys, A. Ghysels, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , IAP P7/05 Platform 3 meeting , Namur, Belgium , Thu, 10/01/2013

2012

Theorethical thermochemistry of Po interacting with LBE and filter materials , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck , 11th International Workshop on Spallation Materials Technology , Gent, Belgium ,
Mon, 05/11/2012 to Fri, 09/11/2012
Bond Dissociation & Electronegativity Equalization , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , CQCG - Discussion day on exchange-correlation and chemical bonding , Ghent, Belgium , http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen , Mon, 08/10/2012
Pragmatic band gap calculations as a 'sieve' for experimental tabulations , D.M. Tomecka, S. Cottenier, V. Van Speybroeck, M. Waroquier , 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal ,
Tue, 02/10/2012 to Fri, 05/10/2012
Model-guided design of Metal-organic Frameworks , V. Van Speybroeck , KICK-OFF MEETING IAP P7/05 , Leuven , Fri, 21/09/2012
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs , F. Vermoortele, B. Van de Voorde, B. Bueken, R. Ameloot, D. De Vos, M. Vandichel, M. Waroquier, V. Van Speybroeck , MOF2012 , Edinburgh, UK , p. 121 ,
Sun, 16/09/2012 to Wed, 19/09/2012
Modeling Lewis acid catalyzed reactions in MOFs: How to solve the challenges? , M. Vandichel, F. Vermoortele, B. Van de Voorde, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck , MOF2012 , Edinburgh, UK , p. 37 ,
Sun, 16/09/2012 to Wed, 19/09/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ZMPC2012 , Hiroshima, Japan , p. 74 ,
Sat, 28/07/2012 to Wed, 01/08/2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** ,
Sun, 01/07/2012 to Fri, 06/07/2012
Valence Force Fields for Microporous Materials , T. Verstraelen, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier , ICTAC-14 , Vlissingen, The Netherlands , p. 114-115 ,
Tue, 26/06/2012 to Sat, 30/06/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands , p. 44-45 ,
Tue, 26/06/2012 to Sat, 30/06/2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation , E. Pauwels, S.L. Moors, J. Felix, S.N. Savvides, M. Waroquier, V. Van Speybroeck, S. Catak , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 ,
Wed, 13/06/2012 to Fri, 15/06/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author S. Cottenier) ICAMM 2012 & VASP Workshop , Nantes, France , p. 34-35 ,
Mon, 11/06/2012 to Sat, 16/06/2012
pH-sensitivity of azo dyes , T. De Meyer, L. Van der Schueren, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Fiber Society Spring Conference 2012 , EMPA, Lausanne, Switzerland , p. 103-104 ,
Wed, 23/05/2012 to Fri, 25/05/2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier) Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012) , Ringberg Castle (Tegernsee, Germany) , p. 59 ,
Sun, 29/04/2012 to Fri, 04/05/2012
The role of Kohn-Sham response in polarizable force fields , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Current Status of Conceptual Density Functional Theory , Ghent, Belgium , Fri, 13/04/2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O11 ,
Sun, 01/04/2012 to Fri, 06/04/2012
Effect of the (n +1) residue on peptide deamidation , S. Catak, J. Felix, V. Van Speybroeck, M. Waroquier, E. Pauwels , ACS Spring 2012 National Meeting & Exposition , San Diego, USA ,
Sun, 25/03/2012 to Thu, 29/03/2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , p. 136 ,
Mon, 05/03/2012 to Wed, 07/03/2012

2011

Role of polyaromatics in coke growth processes , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , WOG meeting 'Fundamental and Applied Aspects of Density Functional Theory' , Ghent, Belgium , Fri, 28/10/2011
Constant load testing with in-situ hydrogen charging on martensitic ultra , L. Duprez, M. Arafin, F. Van den Abeele, N. Bernier, D.B. Rosado, J. De Mey, V. Van Speybroeck , Steely Hydrogen Conference , Ghent, Belgium , 133-146 ,
Wed, 28/09/2011 to Thu, 29/09/2011
Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , J. Van der Mynsbrugge, K. De Wispelaere, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Abstract OC 059 ,
Sun, 17/07/2011 to Fri, 22/07/2011
Structure prediction in the Zn-Al-O phase diagram , K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck , DN-NSM 2011 international workshop , Poitiers, France , p. 27 ,
Thu, 23/06/2011 to Sat, 25/06/2011
Interaction of W and Mo with vacancy defects in bcc Fe studied by ab initio methods , D. Terentyev, A. Bakaev, G. Bonny, V. Van Speybroeck , EMRS 2011 Spring Meeting , Nice, France ,
Mon, 09/05/2011 to Fri, 13/05/2011
First principle kinetic studies of zeolite-catalyzed reacions relevant for the MTO process , V. Van Speybroeck , ACS Spring 2011 National Meeting & Exposition - Division of Petroleum Chemistry, Acid, Base and Zeolite Catalysis , Anaheim, California, USA , 26-PETR ,
Sun, 27/03/2011 to Thu, 31/03/2011
Kinetic study of methylation reactions in zeolites , J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Spring 2011 National Meeting & Exposition - Division of Computers in Chemistry, Quantum Chemistry , Anaheim, California, USA ,
Sun, 27/03/2011 to Thu, 31/03/2011
Understanding framework flexibility by Monte Carlo simulation , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , 14-COMP ,
Sun, 27/03/2011 to Thu, 31/03/2011
Modeling Lewis catalyzed reactions in Metal Organic Frameworks , M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 120 ,
Mon, 28/02/2011 to Wed, 02/03/2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study , K. Hemelsoet, L. Aramburo, D. Mores, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 119 ,
Mon, 28/02/2011 to Wed, 02/03/2011

2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method , A. Ghysels, H. Lee Woodcock III, Y. Shao, J. Kong, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier , North American Meeting on Industrial and Applied Mathematics (NAMIAM) , Huatulco, Mexico ,
Mon, 06/12/2010 to Sat, 11/12/2010
QM Metadynamics Study on Peptide Deamidation , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Chemical Physics Congress-IX , Cesme, Izmir, Turkey ,
Thu, 14/10/2010 to Sat, 16/10/2010
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, M. Waroquier , 1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX) , Antwerp, Belgium ,
Mon, 04/10/2010 to Tue, 05/10/2010
Crystalline Fe under TPa pressures: simple or complex? , S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier , International Conference on Advanced Materials Modeling (ICAMM 2010) , Institut des Matériaux Jean Rouxel, Université de Nantes, France ,
Thu, 08/07/2010 to Sat, 10/07/2010
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , IZC-IMMS 2010 , Sorrento, Italy , 691-692 ,
Sun, 04/07/2010 to Fri, 09/07/2010
First principle kinetics in zeolitic materials , V. Van Speybroeck , 13th International Conference on Theoretical Aspects of Catalysis , Matsushima, Japan ,
Mon, 21/06/2010 to Fri, 25/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IZC-IMMS 2010 , Napoli, Italy , p. 699-700 ,
Fri, 04/06/2010 to Wed, 09/06/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA ,
Wed, 17/03/2010 to Thu, 25/03/2010
QM metadynamics study on asparagine deamidation in proteins , S. Catak, B. De Sterck, M. Waroquier, V. Van Speybroeck , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA ,
Wed, 17/03/2010 to Thu, 25/03/2010
DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins , S. Catak, B. De Sterck, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , Tue, 26/01/2010

2009

Insight into zeolite formation mechanisms from a molecular modeling viewpoint , V. Van Speybroeck , Annual IAP-PAI P6/27 Meeting , Leuven, Belgium ,
Mon, 14/12/2009 to Tue, 15/12/2009
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009) , Rhodos, Greece
4 pages
Tue, 29/09/2009 to Sun, 04/10/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , InGAP NANOCAT Summerschool , Trondheim, Norway ,
Sun, 21/06/2009 to Fri, 26/06/2009
First principle chemical kinetics in nanoporous materials , V. Van Speybroeck , ICMS/NRSC-C workshop Frontiers in Catalysis , Eindhoven, The Netherlands , Fri, 05/06/2009
Polymerization Mechanisms , V. Van Speybroeck , Molecular Physical Chemistry of polymers: A theoretical and experimental approach - FRS Lectures in Molecular Physical Chemistry , Louvain-la-Neuve, Belgium ,
Mon, 25/05/2009 to Fri, 29/05/2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2009 to Thu, 05/03/2009

2008

First principle chemical kinetics : From gas phase to supramolecular systems , V. Van Speybroeck , WATOC2008 , Sydney, Australia ,
Sun, 14/09/2008 to Fri, 19/09/2008
First principle chemical kinetics: From isolated molecules to supramolecular systems , V. Van Speybroeck , Eurokin’s 10th Anniversary meeting , Lyon, France ,
Mon, 19/05/2008 to Tue, 20/05/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008
Formation mechanisms for new zeolite materials from a molecular modeling perspective , V. Van Speybroeck, T. Verstraelen, P. Vansteenkiste, D. Lesthaeghe, A. Aerts, C. Kirschhock, J.A. Martens, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008

2007

Using Elementary Reactions to Model Growth Processes of Polyaromatic Hydrocarbons under Pyrolysis Conditions of Light Feedstocks , K. Hemelsoet, V. Van Speybroeck, K.M. Van Geem, G.B. Marin, M. Waroquier , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US ,
Sun, 04/11/2007 to Fri, 09/11/2007
First Principle Simulations Of Reactions In Organic Solvents , V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, M. Waroquier , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US ,
Sun, 04/11/2007 to Fri, 09/11/2007
New force-field models for biporous zeolites with guest molecules , T. Verstraelen, P.W. Ayers, D. Van Neck, V. Van Speybroeck, M. Waroquier , Advanced micro- and mesoporous materials , Varna, Bulgaria ,
Thu, 06/09/2007 to Sun, 09/09/2007
Nanoslab formation from MFI precursors with interacting TPAOH , P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier , Advanced micro- and mesoporous materials , Varna, Bulgaria ,
Thu, 06/09/2007 to Sun, 09/09/2007
Methanol-to-olefin conversion from first principles: unraveling the complex reaction network , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Europacat VIII , Turku/Abo, Finland ,
Sun, 26/08/2007 to Fri, 31/08/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , B. De Sterck, V. Van Speybroeck, M. Waroquier , ACS Fall Meeting , Boston, MA, US ,
Sun, 19/08/2007 to Thu, 23/08/2007
Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 15th International Zeolite Conference , Beijing, China ,
Sun, 12/08/2007 to Fri, 17/08/2007
Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks , B. De Sterck, R. Declerck, V. Van Speybroeck, M. Waroquier , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2007 to Wed, 07/03/2007
New methods in force-field development , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2007 to Wed, 07/03/2007
The methanol-to-olefin process from theoretical perspective , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2007 to Wed, 07/03/2007

2006

Modeling Elementary Reactions in Coke Formation from First Principles , V. Van Speybroeck, K. Hemelsoet, D. Moran, G.B. Marin, M. Waroquier , AIChE (American Institute of Chemical Engineering) , Industrial Applications of Computational Chemistry and Molecular Simulations , San Francisco (CA), US ,
Sun, 12/11/2006 to Fri, 17/11/2006
Theoretical study on elementary reaction steps in the methanol-to-olefin process , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass' , San Francisco, California, USA ,
Sun, 10/09/2006 to Thu, 14/09/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck, J.G. de Vries, R.J. Meier, M. Waroquier , 232nd ACS National Meeting, Division of Inorganic Chemistry, Section Organometallic: Catalysis , San Francisco, California, USA ,
Sun, 10/09/2006 to Thu, 14/09/2006
New developments in the parameterization of force fields based on ab initio training data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials , Lyon, France ,
Mon, 28/08/2006 to Thu, 31/08/2006
Elementary reactions in the MTO process: Are we finally on the right track? , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany ,
Sun, 11/06/2006 to Wed, 14/06/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck, M. Waroquier, J.G. de Vries, R.J. Meier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany ,
Sun, 11/06/2006 to Wed, 14/06/2006
Reactivity of Radical Reactions involving Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , Reactivity Symposium, Theoretical aspects of reactivity , Brussels (Belgium) ,
Wed, 05/04/2006 to Fri, 07/04/2006

2005

Chemical kinetics of organic and organometallic reactions through molecular modeling , V. Van Speybroeck , Invited stay in the group of Prof. Aviyente, Istanbul, Turkey ,
Tue, 22/11/2005 to Fri, 25/11/2005
Understanding the failure of direct mechanisms in the zeolite-catalysed MTO process through ab initio calculations , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , New trends in catalysis , Brussels (Belgium) ,
Tue, 11/10/2005 to Thu, 13/10/2005
Identification of radiation-induced radicals in crystalline sugars: confronting ab-initio calculations with magnetic resonance experiment , E. Pauwels, V. Van Speybroeck, M. Waroquier , 9th International workshop on Electron Magnetic Resonance of Disordered Systems (EMARDIS) , Sofia, Bulgaria ,
Wed, 08/06/2005 to Wed, 15/06/2005
Exploring the possibilities of organic-functionalized zeolites through ab initio calculations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , WOG Contactforum: The active site - from catalyst to reactor , Brussels (Belgium) ,
Thu, 19/05/2005 to Fri, 20/05/2005
Reactivity Indicators within Density Functional Theory , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , School of Chemistry , University of Sydney, Australia , Wed, 09/02/2005

2004

Calculation of hydrocarbon bond dissociation energies in a computationally efficient way , V. Van Speybroeck, G.B. Marin, M. Waroquier , ICCMSE 2004 , Attica, Greece ,
Fri, 19/11/2004 to Tue, 23/11/2004
Ab initio study on the chemical properties and possible applications of organic functionalized zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 3rd EFCATS School of Catalysis , Ustron, Poland ,
Tue, 21/09/2004 to Sun, 26/09/2004
Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models , T. Verstraelen, V. Van Speybroeck, M. Waroquier , 3rd EFCATS School of Catalysis , Ustron, Poland ,
Tue, 21/09/2004 to Sun, 26/09/2004

2003

The Car-Parrinello molecular dynamics method and its ability to discover new reaction pathways , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Graduate Course on Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium ,
Mon, 08/12/2003 to Fri, 12/12/2003
Study of radical defects in crystalline lattices from first principles molecular dynamics simulations , V. Van Speybroeck, E. Pauwels, F. Stevens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels (Belgium) ,
Sun, 07/09/2003 to Fri, 12/09/2003
Free radical polymerizations: kinetic parameters in terms of the length of the polymer chain (Invited) , V. Van Speybroeck , Symposium 'Simulation approaches for investigating the reaction mechanisms and properties of polymers' , Namur, Belgium , Mon, 16/06/2003

2002

Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles , V. Van Speybroeck, D. Van Neck, M. Waroquier , Eurokin meeting , Terneuzen, The Netherlands , Mon, 25/11/2002
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , V. Van Speybroeck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy ,
Sun, 01/09/2002 to Fri, 06/09/2002

2001

Ab-initio static and dynamic molecular simulations on elementary radical reactions in the coke formation , V. Van Speybroeck, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain ,
Mon, 10/09/2001 to Fri, 14/09/2001
Ab initio and experimental study on thermally degradable polycarbonates: the effect of substituents on the reaction rates , V. Van Speybroeck , POLYMER '01 The New Polymers: Design, Development and Applications , Bath, UK ,
Mon, 09/04/2001 to Wed, 11/04/2001
Ab initio study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , V. Van Speybroeck , Spectroscopie en Theorie , Lunteren, The Netherlands ,
Mon, 29/01/2001 to Tue, 30/01/2001
Ab initio study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , V. Van Speybroeck, M. Waroquier , DFT2001 , Vienna, Italy ,
Sun, 14/01/2001 to Wed, 17/01/2001

Posters

2017

Defect engineering of UiO-66 using 4-sulfobenzoic acid , X. Feng, K. Hendrickx, G. Wang, K. Leus, V. Van Speybroeck, P. Van der Voort , Netherlands Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands ,
Mon, 06/03/2017 to Wed, 08/03/2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck , FEARS2017 , Ghent, Belgium , Wed, 15/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals , S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels , MolSim 2017 , Amsterdam The Netherlands ,
Mon, 09/01/2017 to Fri, 20/01/2017

2016

The cationic ring opening of 2-oxazolines: a theoretical rationalisation , D. Hertsen, H. Goossens, R. Hoogenboom, S. Catak, V. Van Speybroeck , Chemical Research in Flanders , Blankenberge, Belgium ,
Mon, 24/10/2016 to Wed, 26/10/2016
Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , K. Hendrickx, A. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium ,
Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites in UiO-66 with their application in catalysis , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium ,
Mon, 24/10/2016 to Wed, 26/10/2016
Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, A. De Vos, K. Lejaeghere, P. Van der Voort, V. Van Speybroeck , Annual IAP meeting , Liège, Belgium , Mon, 12/09/2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Luik, Belgium , Mon, 12/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Quality control: Has your DFT code been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , IAP Annual Meeting , Liège, Belgium , Mon, 12/09/2016
Catalytic sites on UiO-66 for Fischer esterification , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , IAP meeting , Liege , Mon, 12/09/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , MOF2016 , Long Beach, CA, USA ,
Sun, 11/09/2016 to Thu, 15/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , Theory and Applications of Computational Chemistry 2016 , Seattle, WA, USA , Wed, 31/08/2016
Stereoselectivity in furfuryl cation (4+3) cycloadditions , B. Denoo, D. Hertsen, V. Van Speybroeck, S. Catak, J.M. Winne , ECHC 2016 XXVII European Colloquium on Heterocyclic Chemistry , Amsterdam, Netherlands ,
Sun, 03/07/2016 to Wed, 06/07/2016
Ab initio computed AIM densities as the basis for complete non-covalent force fields , S. Vandenbrande, M. Waroquier, L. Vanduyfhuys, V. Van Speybroeck, T. Verstraelen , Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids , Nancy, France ,
Mon, 20/06/2016 to Thu, 23/06/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck , CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application , Lausanne, Switzerland ,
Mon, 13/06/2016 to Fri, 17/06/2016
The High-Throughput approach to Computational Materials Design , M. Sluydts, T. Crepain, K. Dumon, V. Van Speybroeck, S. Cottenier , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016
Tuning vacancy trapping by impurities in Si and Ge through high-throughput selection , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , EMRS Spring Meeting 2016 , Lille, France ,
Mon, 02/05/2016 to Fri, 06/05/2016
Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water , S. Clerick, E. De Canck, K. Hendrickx, V. Van Speybroeck, P. Van der Voort , Doctoral Symposium, Faculty of Sciences , Ghent , Thu, 17/03/2016
Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , NCCC XVII , Noordwijkerhout, The Netherlands ,
Mon, 07/03/2016 to Wed, 09/03/2016
Impact of a mixed water methanol feed on olefin formation during the MTO process , Y. Pauwels, K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherland ,
Mon, 07/03/2016 to Wed, 09/03/2016
Extracting complete non-covalent force fields from ab initio computed electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , MolSim , Amsterdam, Netherlands ,
Mon, 04/01/2016 to Fri, 15/01/2016

2015

pKa calculations based on advanced MD simulations , T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer , CHAINS 2015 , Veldhoven, Amsterdam ,
Tue, 01/12/2015 to Wed, 02/12/2015
Predicting sound in planetary inner cores using quantum physics , J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier , VSC user day , Antwerp, Belgium , Mon, 30/11/2015
pKa calculations based on advanced MD simulations , T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer , Holland Research School of Molecular Chemistry Symposium 2015 , Vrije Universiteit, Amsterdam, The Netherlands , Thu, 05/11/2015
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexaned icarb oxylate linkers , B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, F. Taulelle, A. Goodwin, J. Mayer, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany ,
Sun, 11/10/2015 to Wed, 14/10/2015
Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization , M. Vandichel, J. Hajek, M. Waroquier, V. Van Speybroeck, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany ,
Sun, 11/10/2015 to Wed, 14/10/2015
Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks , J. Hajek, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Van de Voorde, B. Bueken, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany ,
Sun, 11/10/2015 to Wed, 14/10/2015
Extracting complete non-covalent force fields from ab initio computed electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Euromat2015 , Warschau, Poland ,
Mon, 21/09/2015 to Wed, 23/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks , D.E.P. Vanpoucke, K. Hendrickx, B. Beuken, D. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , IAP Annual meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio study on the nature of intermediates in zeolite catalyzed butene cracking , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density , T. Verstraelen, L. Vanduyfhuys, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Hasselt, Belgium , Fri, 11/09/2015
'Quality control: Has your DFT code been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , Psi-k 2015 , Donostia-San Sebastián, Spain ,
Mon, 07/09/2015 to Thu, 10/09/2015
Toward a more accurate computational description of adsorption in Brønsted acid zeolites , J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA ,
Sun, 09/08/2015 to Fri, 14/08/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany ,
Mon, 13/07/2015 to Fri, 17/07/2015
A comparison of barostats for the mechanical characterisation of MOFs , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany ,
Mon, 13/07/2015 to Thu, 23/07/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany ,
Mon, 13/07/2015 to Thu, 23/07/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany ,
Mon, 13/07/2015 to Thu, 23/07/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium ,
Sun, 28/06/2015 to Thu, 02/07/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights , L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck , Flexibility and disorder in Metal-Organic Frameworks , Paris, France ,
Wed, 03/06/2015 to Fri, 05/06/2015
Carbon Capture Turned Upside Down with HALD: High-temperature Adsorption & Low-temperature Desorption , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Gordon Research Conference , Easton, MA, USA ,
Sun, 31/05/2015 to Fri, 05/06/2015
Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47 , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Belgian Physical Society Meeting 2015 , Liège, Belgium , Wed, 13/05/2015
Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24 , M. Matton, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2015 to Wed, 04/03/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2015 to Wed, 04/03/2015
the Delta-benchmark: precision assessment of DFT solid state codes , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany ,
Sun, 01/02/2015 to Thu, 05/02/2015
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany ,
Sun, 01/02/2015 to Thu, 05/02/2015
Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , Euro-TMCS I , Granada, Spain ,
Wed, 28/01/2015 to Fri, 30/01/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference , Nice, France ,
Sun, 25/01/2015 to Wed, 28/01/2015
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , MolSim 2015: Understanding Molecular Simulations , Amsterdam, The Netherlands ,
Mon, 05/01/2015 to Fri, 16/01/2015

2014

From Accurate Models to Zero Emissions , L. Joos, B. Smit, V. Van Speybroeck , 15th FEA Research Symposium , Gent, Belgium , Fri, 05/12/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , FEA Research Symposium 2014 , Ghent, Belgium , Fri, 05/12/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30) , Tokyo, Japan ,
Mon, 10/11/2014 to Tue, 11/11/2014
Complete non-bonding force field derived from monomer electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany ,
Mon, 03/11/2014 to Wed, 05/11/2014
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input , L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany ,
Mon, 03/11/2014 to Wed, 05/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany ,
Mon, 03/11/2014 to Wed, 05/11/2014
Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core , J. Jaeken, M. Decock, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier , Ab Initio Description of Iron and Steel 2014 , Ringberg, Germany ,
Sun, 26/10/2014 to Fri, 31/10/2014
Theoretical Rationalization of the Propagation Rate Order of 2-Methyl-2-oxazoline and a Methyl Ester Functionalized 2-Oxazoline in Cationic Ring-opening Polymerizations , D. Hertsen, S. Catak, H. Goossens, P.J.M. Bouten, B. Monnery, V. Van Speybroeck, R. Hoogenboom , XIth Chemical Physics Congress (CPC-XI) , Istanbul, Turkey ,
Fri, 17/10/2014 to Sat, 18/10/2014
Enhanced base catalytic activity of M2(BTC)(NO3)(DMF) via controlled structure modification , D. Jonckheere, P. Valvekens, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, M. Roeffaers, D. De Vos , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Quasi-1D physics in breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, V. Van Speybroeck, K. Lejaeghere , DZA 2014 meeting , Ghent, Belgium , Tue, 07/10/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil , S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck , Meeting of the Dutch Zeolite Association: on Hybrids and zeolites , Ghent, Belgium , Tue, 07/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Gent, Belgium , Tue, 07/10/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia , A. Van Yperen-De Deyne, I. Lezcano-Gonzalez, B.M. Weckhuysen, A.M. Beale, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Dutch Zeolite Association 2014, Ghent, Belgium , Ghent, Belgium , Tue, 07/10/2014
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014) , Ghent, Belgium , Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , L. Joos, E. Verheyen, E. Breynaerts, C. Kirschhock, J.A. Martens, C. Martineau, F. Taulelle, C.J. Dawson, M.M.J. Treacy, C. Weidenthaler, W. Schmidt, M. Waroquier, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile ,
Sun, 05/10/2014 to Fri, 10/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile ,
Sun, 05/10/2014 to Fri, 10/10/2014
An efficient protocol to derive reliable additive nonbonding force fields , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile ,
Sun, 05/10/2014 to Fri, 10/10/2014
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , WATOC 2014 , Santiago de Chile, Chile ,
Sun, 05/10/2014 to Fri, 10/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , MOF2014 , Kobe, Japan ,
Sun, 28/09/2014 to Wed, 01/10/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014) , Canberra, Australia ,
Sun, 21/09/2014 to Fri, 26/09/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
An efficient protocol to derive reliable additive nonbonding force fields , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
The influence of immobilization on the selectivity of Jacobsen-salen complexes , T. Bogaerts, P. Van der Voort, V. Van Speybroeck , IAP meeting 2014 , Louvain la Neuve Belgium , Fri, 19/09/2014
Active site engineering of UiO-66 type metal-organic frameworks by intentional creation of defects: A theoretical rationalization , M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil , S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Computational Study of the Reversible Opening-Closing of the COK-14 zeolite. , L. Joos, E. Verheyen, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck , IAP meeting , Louvain-La-Neuve , Fri, 19/09/2014
Theoretical Rationalization of the Cationic Ring-opening Polymerization of a Methyl Ester Functionalized 2-Oxazoline Monomer , D. Hertsen, H. Goossens, S. Catak, P.J.M. Bouten, M. Vergaelen, B. Monnery, J.C.M. van Hest, R. Hoogenboom, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Interaction of pH-indicators with polymers: influence of substituents , T. De Meyer, K. Hemelsoet, R. Hoogenboom, K. De Clerck, V. Van Speybroeck , IAP P7/05 Annual Meeting , Louvain-la-Neuve, Belgium , Fri, 19/09/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, A. Ghysels, M. Waroquier, V. Van Speybroeck , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach , T. Bogaerts, V. Van Speybroeck, P. Van der Voort , FEZA2014 , Leipzig, Germany ,
Mon, 08/09/2014 to Thu, 11/09/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6th FEZA Conference 2014 , Leipzig, Germany ,
Mon, 08/09/2014 to Thu, 11/09/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, J. Ruiz-Martinez, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany ,
Mon, 08/09/2014 to Thu, 11/09/2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , J. Durdevic, S. Catak, S. Wouters, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway ,
Fri, 13/06/2014 to Mon, 16/06/2014
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA ,
Sun, 01/06/2014 to Thu, 05/06/2014
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 247th ACS National Meeting & Exposition , Dallas, USA ,
Sun, 16/03/2014 to Thu, 20/03/2014
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling , M. Vandichel, S.L. Moors, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , Long time dynamics from short time simulations , Lugano, Switzerland ,
Wed, 12/03/2014 to Fri, 14/03/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 , T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations , T. Van Den Heede, K. De Wispelaere, J. Van der Mynsbrugge, I. Lezcano-Gonzalez, A. Baele, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands ,
Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, V. Van Speybroeck, E.J. Meijer , Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences , Veldhoven, The Netherlands ,
Mon, 10/02/2014 to Tue, 11/02/2014
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche , Quantum Chemistry in Belgium , Namur, Belgium , Thu, 23/01/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , MolSim2014 , Amsterdam, The Netherlands ,
Mon, 06/01/2014 to Fri, 17/01/2014

2013

A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013 , Ghent, Belgium , Fri, 06/12/2013
Ligand engineering of colloidal nanocrystals , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , 14th UGent FEA PhD Symposium , Ghent Belgium , Fri, 06/12/2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , J. Durdevic, S. Catak, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Structure-property relationships of molecular precursors to organic electronics , Lausanne, Switzerland ,
Tue, 22/10/2013 to Fri, 25/10/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Triazolinediones for Irreversible and Reversible Linking in polymers: Theoretical Rationalization , H. Goossens, S. Billiet, K. De Bruycker, F. Driessen, J.M. Winne, F. Du Prez, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, V. Van Speybroeck, P. Van der Voort , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Halochromic properties of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties , D.E.P. Vanpoucke, S. Biswas, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input , L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Towards Better Drug Delivery Systems: Theoretical Calculations on the Cationic Ring-opening Polymerization of Poly(2-oxazoline)s , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Detail insight in the catalytic activity of UiO-66 type materials , M. Vandichel, J. Hajek, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Vibrational fingerprint of spectroscopic properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche , 15th International Conference on Density Functional Theory and its Applications , Durham, UK ,
Mon, 09/09/2013 to Fri, 13/09/2013
Atom-Condensed Kohn Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , DFT2013 , Durham, UK ,
Mon, 09/09/2013 to Wed, 13/11/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Molecular Kinetics 2013 , Berlin, Germany ,
Mon, 02/09/2013 to Thu, 05/09/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , (presenting author: S. Cottenier), 20th Wien2k Workshop , State College (PA), USA ,
Mon, 12/08/2013 to Thu, 15/08/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA ,
Sun, 11/08/2013 to Fri, 16/08/2013
Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams , H. Goossens, S. Catak, K. Mollet, N. Piens, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , 44th IUPAC World Chemistry Congress , Istanbul, Turkey ,
Sun, 11/08/2013 to Fri, 16/08/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , J. Van der Mynsbrugge, S. Schallmoser, M. Waroquier, J.A. Lercher, V. Van Speybroeck , IZC17 , Moscow, Russia ,
Sun, 07/07/2013 to Fri, 12/07/2013
Lithium as a Trojan Horse for Aluminum Incorporation in Zeolites , L. Joos, G. Van Tendeloo, K. Lauwers, Y. Lorgouilloux, V. Van Speybroeck, C. Kirschhock, J.A. Martens , IZC17 , Moscow, Russia ,
Sun, 07/07/2013 to Fri, 12/07/2013
Computational Approach of the Inverse Sigma Transformation of Zeolites , E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens , IZC17 , Moscow, Russia ,
Sun, 07/07/2013 to Fri, 12/07/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA ,
Sun, 02/06/2013 to Fri, 07/06/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , GRC Meeting on Electron Distribution & Chemical Bonding , Les Diablerets, Switzerland ,
Sun, 02/06/2013 to Fri, 07/06/2013
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , EMRS Spring Meeting 2013 , Strasbourg France ,
Mon, 27/05/2013 to Fri, 31/05/2013
pH-sensitive dyes in aqueous solution , T. De Meyer, K. Hemelsoet, A. Van Yperen-De Deyne, K. De Clerck, V. Van Speybroeck , Time Dependent - Density Functional Theory conference , Nantes, France ,
Tue, 23/04/2013 to Fri, 26/04/2013
Vibrational Fingerprint of Spectroscopic Properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , TD-DFT , Nantes ,
Tue, 23/04/2013 to Fri, 26/04/2013
Materials for Energy: The Role of Computational Materials Design , K. Lejaeghere, K. Rijpstra, M. Sluydts, J. Jaeken, M. Waroquier, V. Van Speybroeck, S. Cottenier , (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge , Brussels, Belgium , Sat, 20/04/2013
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach , T. Bogaerts, M. Vandichel, P. Van der Voort, V. Van Speybroeck , NCCC XIV , Noordwijkerhout, The Netherlands ,
Mon, 11/03/2013 to Wed, 13/03/2013
Immobilization of a homogeneous enantioselective catalysts on a large pore Metal-Organic Framework , Y. Aelbrecht, T. Bogaerts, M. Vandichel, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , NCCC XIV , Noordwijkerhout, The Netherlands ,
Mon, 11/03/2013 to Wed, 13/03/2013
Modelling the effect of linker substituents on reactions in MOFs , M. Vandichel, M. Waroquier, V. Van Speybroeck , Hybrid Materials , Sorrento, Italy ,
Sun, 03/03/2013 to Thu, 07/03/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , CUSO School - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland ,
Sun, 03/02/2013 to Fri, 08/02/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations , S.L. Moors, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland ,
Sun, 03/02/2013 to Fri, 08/02/2013
DFT calculations on Aziridines within the supermolecule approach , H. Goossens, S. Catak, S. Stankovic, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , MolSim-2013 , Amsterdam, The Netherlands ,
Mon, 07/01/2013 to Fri, 18/01/2013

2012

Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan , J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier , New insights on metals under extreme conditions , Paris, France ,
Thu, 13/12/2012 to Sat, 15/12/2012
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach , T. Bogaerts, M. Vandichel, V. Van Speybroeck, P. Van der Voort , MOF2012 , Edinburgh UK ,
Sun, 16/09/2012 to Wed, 19/09/2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, A. Ghysels, M. Waroquier, V. Van Speybroeck , MOF2012 , Edinburgh UK ,
Sun, 16/09/2012 to Wed, 19/09/2012
Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al) , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , MOF2012 , Edinburgh, United Kingdom ,
Sun, 16/09/2012 to Wed, 19/09/2012
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework: NH2-MIL-47 , K. Leus, S. Couck, T. Bogaerts, M. Vandichel, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , MOF2012 , Edinburgh UK ,
Sun, 16/09/2012 to Wed, 19/09/2012
A new approach towards basic metal-organic frameworks , P. Valvekens, M. Vandichel, M. Waroquier, V. Van Speybroeck, D. De Vos , MOF2012 , Edinburgh, UK ,
Sun, 16/09/2012 to Wed, 19/09/2012
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity , Y-Y Liu, S. Couck, M. Vandichel, M. Grzywa, K. Leus, S. Biswas, D. Volkmer, J. Gascon, F. Kapteijn, J.F.M. Denayer, M. Waroquier, V. Van Speybroeck, P. Van der Voort , MOF2012 , Edinburgh UK ,
Sun, 16/09/2012 to Wed, 19/09/2012
Mechanism of NOx Chemisorption on Solid Phosphotungstic Acid , S. Heylen, L. Joos, V. Van Speybroeck, C. Kirschhock, T. Parac-Vogt, J.A. Martens , (presenting author: L. Joos), SMARTER 3 Conference , Versailles, France ,
Mon, 10/09/2012 to Thu, 13/09/2012
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6 , K. Rijpstra, M. Waroquier, S. Cottenier, V. Van Speybroeck , 19th wien2k Workshop , Waseda University, Tokyo, Japan ,
Mon, 03/09/2012 to Fri, 07/09/2012
Pragmatic band gap calculations as a sieve for experimental tabulations , D.M. Tomecka, M. Waroquier, V. Van Speybroeck, S. Cottenier , 19th wien2k Workshop , Waseda University, Tokyo, Japan ,
Mon, 03/09/2012 to Fri, 07/09/2012
Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Theory and Applications of Computational Chemistry (TACC-2012) , Pavia, Italy ,
Sun, 02/09/2012 to Fri, 07/09/2012
DFT calculations on Aziridines within the supermolecule approach , H. Goossens, S. Catak, S. Stankovic, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Theory and Applications of Comoutational Chemistry (TACC-2012) , Pavia, Italy ,
Sun, 02/09/2012 to Fri, 07/09/2012
Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , S. Stankovic, M. D'Hooghe, S. Catak, H. Goossens, M. Waroquier, V. Van Speybroeck, K. Abbaspour Tehrani, N. De Kimpe , BOSS XIII - Belgian Organic Synthesis Symposium , KU Leuven Belgium ,
Sun, 15/07/2012 to Fri, 20/07/2012
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations , M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions , A. Ghysels, V. Van Speybroeck, M. Waroquier , ICTAC-14 , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Mechanistic investigation of the enantioselective titaniumtartrate catalyst , T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Trans effect: withdrawing electrons from the reactive region , B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , ICTAC-14 , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14) , Vlissingen, The Netherlands ,
Tue, 26/06/2012 to Sat, 30/06/2012
Selectivity prediction: making the comparison between extended cluster and periodic calculations , M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck , ICAMM 2012 & VASP Workshop , Nantes, France ,
Mon, 11/06/2012 to Fri, 15/06/2012
Structural trends and band gaps within the Al-Zn-O system , K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck , ICAMM 2012 & VASP Workshop , Nantes, France ,
Mon, 11/06/2012 to Sat, 16/06/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author: K. Lejaeghere), BPS 2012 , Brussels, Belgium , Wed, 30/05/2012
Using density functional theory for estimating force field parameters , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium ,
Sun, 01/04/2012 to Fri, 06/04/2012
The ground state elemental crystals as a benchmark set for solid state DFT properties , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , DFTM2012 , Ghent, Belgium ,
Sun, 01/04/2012 to Fri, 06/04/2012
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach , A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium ,
Sun, 01/04/2012 to Fri, 06/04/2012
Free energy profile of "breathing" flexible porous frameworks , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium ,
Sun, 01/04/2012 to Fri, 06/04/2012
Trans effect: withdrawing electrons from the reactive region , B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium ,
Sun, 01/04/2012 to Fri, 06/04/2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , DFTM2012 , Gent, Belgium ,
Sun, 01/04/2012 to Fri, 06/04/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2012 to Wed, 07/03/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2012 to Wed, 07/03/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst , T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2012 to Wed, 07/03/2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions , D. Hertsen, S. Catak, M. Waroquier, M. D'Hooghe, N. De Kimpe, V. Van Speybroeck , QCB10 , Brussels, Belgium , Fri, 10/02/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , QCB10 , Brussels, Belgium , Fri, 10/02/2012
The pH-sensitive properties of azo dyes in aqueous environment , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , QCB10 , Brussel , Fri, 10/02/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen , MolSim2012 , Amsterdam ,
Mon, 09/01/2012 to Fri, 20/01/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , MOLSIM 2012 - Understanding Molecular Simulations , Amsterdam, the Netherlands ,
Mon, 09/01/2012 to Fri, 20/01/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst , T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck , MolSim 2012 , Amsterdam, NL ,
Mon, 09/01/2012 to Fri, 20/01/2012
The pH-sensitive properties of azo dyes in aqueous environment , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Molsim2012 , Amsterdam ,
Mon, 09/01/2012 to Fri, 20/01/2012

2011

Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , K. Mollet, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium ,
Thu, 01/12/2011 to Fri, 02/12/2011
Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , S. Stankovic, M. D'Hooghe, S. Catak, H. Goossens, M. Waroquier, V. Van Speybroeck, K. Abbaspour Tehrani, N. De Kimpe , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium ,
Thu, 01/12/2011 to Fri, 02/12/2011
Selectivity prediction for the citronellal cyclization on various catalysts , M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Leuven, Belgium ,
Mon, 21/11/2011 to Tue, 22/11/2011
Electronic effects of ligand substitution on Lewis acid catalysis with metal-organic frameworks , M. Vandichel, F. Vermoortele, B. Van de Voorde, R. Ameloot, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Leuven, Belgium ,
Mon, 21/11/2011 to Tue, 22/11/2011
Introducing BSSE as an extra energy term in molecular dynamics , M. Van Houteghem, A. Ghysels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens , IAP Annual Meeting , Leuven, Belgium ,
Mon, 21/11/2011 to Tue, 22/11/2011
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , S. Catak, L. Hermosilla, B. Champagne, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) , Leuven, Belgium ,
Mon, 21/11/2011 to Tue, 22/11/2011
Peptide Deamidation: Effect of Neighboring Residues , S. Catak, J. Felix, S.N. Savvides, V. Van Speybroeck, M. Waroquier, E. Pauwels , Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa) , Konstanz, Germany ,
Wed, 28/09/2011 to Sat, 01/10/2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , CPMD 2011 , Barcelona, Spain ,
Mon, 05/09/2011 to Fri, 09/09/2011
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide , H. Goossens, S. Catak, F. De Proft, P. Geerlings, M. Waroquier, V. Van Speybroeck , 14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Athens, Greece ,
Mon, 29/08/2011 to Fri, 02/09/2011
Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain ,
Sun, 17/07/2011 to Fri, 22/07/2011
Competitive Pathways For Peptide Deamidation , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain ,
Sun, 17/07/2011 to Fri, 22/07/2011
Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives , A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain ,
Sun, 17/07/2011 to Fri, 22/07/2011
A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34 , K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , 5th Int. FEZA Conference , Valencia, Spain ,
Sun, 03/07/2011 to Thu, 07/07/2011
Molecular modeling of enantioselective catalysis in chiral MOFs , T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck , 5th Int. FEZA Conference , Valencia, Spain ,
Sun, 03/07/2011 to Thu, 07/07/2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 5th Int. FEZA Conference , Valencia, Spain ,
Sun, 03/07/2011 to Thu, 07/07/2011
Effect of linker substituents on the epoxidation performance of V-MIL-47 , M. Vandichel, K. Leus, Y-Y Liu, M. Waroquier, P. Van der Voort, V. Van Speybroeck , 5th Int. FEZA Conference , Valencia, Spain ,
Sun, 03/07/2011 to Thu, 07/07/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 , K. Leus, M. Vandichel, Y-Y Liu, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort , 5th Int. FEZA Conference , Valencia, Spain ,
Sun, 03/07/2011 to Thu, 07/07/2011
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study , E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , 5th symposium on Theoretical Biophysics (TheoBio 2011) , Madeira, Portugal ,
Wed, 08/06/2011 to Sun, 12/06/2011
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , Umicore Scientific Awards Ceremony , Brussels, Belgium , Thu, 31/03/2011
Modelling citronellal cyclization in Cu3(BTC)2 , S. Cottenie, M. Vandichel, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands ,
Mon, 28/02/2011 to Wed, 02/03/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands ,
Mon, 28/02/2011 to Wed, 02/03/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective , J. De Ridder, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands ,
Mon, 28/02/2011 to Wed, 02/03/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 , K. Leus, Y-Y Liu, M. Vandichel, I. Muylaert, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands ,
Mon, 28/02/2011 to Wed, 02/03/2011
Molecular modeling of enantioselective catalysis in chiral MOFs , T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands ,
Mon, 28/02/2011 to Wed, 02/03/2011
First principle study on the kinetics of zeolite-catalyzed methylation reactions , J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands ,
Mon, 28/02/2011 to Wed, 02/03/2011
Predicting breathing with MOFs with Monte Carlo simulations , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit , 2011 Mini Stat Mech Meeting , Berkeley, California, US ,
Fri, 14/01/2011 to Sun, 16/01/2011

2010

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Modeling citronellal cyclization in Cu3BTC2 and UiO-66 , M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP FS2 6/27 Annual Network Meeting , Brussels, Belgium ,
Mon, 29/11/2010 to Tue, 30/11/2010
Computationele zoektocht naar een waardig alternatief voor staal , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , ie-prijzen 2010 , Brussels, Belgium , Thu, 25/11/2010
Crystalline Fe under TPa pressures: simple or complex? , S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier , Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar , Ringberg Castle, Tegernsee, Germany ,
Sun, 24/10/2010 to Fri, 29/10/2010
Crystalline Fe under TPa pressures: simple or complex? , S. Cottenier, M.I.J. Probert, V. Van Speybroeck, M. Waroquier , Psi-k Conference , Berlin, Germany ,
Sun, 12/09/2010 to Thu, 16/09/2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , MOF2010 conference , Marseille, France ,
Sun, 05/09/2010 to Wed, 08/09/2010
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene , K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort , MOF2010 conference , Marseille, France ,
Sun, 05/09/2010 to Wed, 08/09/2010
How does alkene epoxidation with TBHP occur in MIL-47? , M. Vandichel, K. Leus, I. Muylaert, P. Van der Voort, M. Waroquier, V. Van Speybroeck , MOF2010 conference , Marseille, France ,
Sun, 05/09/2010 to Wed, 08/09/2010
A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene , K. Leus, I. Muylaert, A. Verberckmoes, G.B. Marin, Y-Y Liu, V. Van Speybroeck, P. Van der Voort , MOF2010 conference , Marseille, France ,
Sun, 05/09/2010 to Wed, 08/09/2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian , A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier , Gordon Research Conference - Computational Chemistry , Les Diablerets, Switzerland ,
Sun, 29/08/2010 to Fri, 03/09/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , CAMD Summer School 2010 , Lyngby, Denmark ,
Sat, 14/08/2010 to Fri, 20/08/2010
Ab initio calculations on the enthalpy of formation in the FeCr-system , K. Rijpstra, S. Cottenier, V. Van Speybroeck, D. Van Neck , CAMD Summer School 2010 , Lyngby, Denmark ,
Sat, 14/08/2010 to Fri, 20/08/2010
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , IZC16 & IMMS7 , Sorrento, Italy ,
Sun, 04/07/2010 to Fri, 09/07/2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study , E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland ,
Wed, 30/06/2010 to Sat, 03/07/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , B. De Sterck, S. Catak, V. Van Speybroeck, M. Waroquier , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland ,
Wed, 30/06/2010 to Sat, 03/07/2010
QM Metadynamics Study on Succinimide Hydrolysis , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland ,
Wed, 30/06/2010 to Sat, 03/07/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , OCAS PhD Day , Zelzate, Belgium , Thu, 10/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , D. Lesthaeghe, M. Waroquier, V. Van Speybroeck , Frontiers of Chemistry (P042) , Paris, France , Fri, 21/05/2010
Development of metal organic frameworks as heterogeneous catalysts , K. Leus, I. Muylaert, M. Vandichel, V. Van Speybroeck, G.B. Marin, P. Van der Voort , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands ,
Mon, 01/03/2010 to Wed, 03/03/2010
Theoretical study of adsorption complexes in H-ZSM-5 , J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands ,
Mon, 01/03/2010 to Wed, 03/03/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5 , J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5 , J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates , D.D. Claeys, C.V. Stevens, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010

2009

DFT insight into the mechanism towards the synthesis of the conjugated electroluminescent polymer PPV , L. Hermosilla, V. Van Speybroeck, M. Waroquier, D. Vanderzande , IAP-PAI P6/27 Annual Meeting , Leuven, Belgium ,
Mon, 14/12/2009 to Tue, 15/12/2009
Ab-initio study of Cr(CN)6 centers in NaCl crystals , A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier , Comp.Chemistry Summer School , Essen, Germany ,
Tue, 22/09/2009 to Fri, 25/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV , Stockholm, Sweden ,
Sun, 13/09/2009 to Fri, 18/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France ,
Mon, 31/08/2009 to Fri, 04/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France ,
Mon, 31/08/2009 to Fri, 04/09/2009
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , S. Catak, B. De Sterck, E. Pauwels, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France ,
Mon, 31/08/2009 to Fri, 04/09/2009
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier , 7th Canadian Computational Chemistry Conference , Halifax, Canada ,
Mon, 20/07/2009 to Fri, 24/07/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations , B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck , 13th ICQC congres , Helsinki, Finland ,
Mon, 22/06/2009 to Sat, 27/06/2009
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment , D.D. Claeys, K. Moonen, B.I. Roman, P. Van De Caveye, V. Van Speybroeck, M. Waroquier, C.V. Stevens , 13th ICQC congres , Helsinki, Finland ,
Mon, 22/06/2009 to Sat, 27/06/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway ,
Sun, 21/06/2009 to Fri, 26/06/2009
Adsorption behaviour of xylene isomers in MIL-47 from a theoretical perspective , M. Vandichel, V. Van Speybroeck, T. Verstraelen, L. Alaerts, D. De Vos, M. Waroquier , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway ,
Sun, 21/06/2009 to Fri, 26/06/2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke? , A. Nollet, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2009 to Wed, 04/03/2009
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5 , J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2009 to Wed, 04/03/2009
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2009 to Wed, 04/03/2009
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective , M. Vandichel, V. Van Speybroeck, L. Alaerts, D. De Vos, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands ,
Mon, 02/03/2009 to Wed, 04/03/2009
An efficient approach for the calculation of frequencies in macromolecules , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , MolSim 2009 course , Universiteit Amsterdam, The Netherlands ,
Mon, 05/01/2009 to Fri, 16/01/2009

2008

A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates , D.D. Claeys, K. Moonen, B.I. Roman, V. Van Speybroeck, M. Waroquier, C.V. Stevens , 12th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium ,
Thu, 04/12/2008 to Fri, 05/12/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 4th International FEZA Conference , Paris, France ,
Tue, 02/09/2008 to Sat, 06/09/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 4th International FEZA Conference , Paris, France ,
Tue, 02/09/2008 to Sat, 06/09/2008
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory , D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier , 11th Belgian Organic Synthesis Symposium (BOSS XI) , Ghent University, Ghent, Belgium ,
Sun, 13/07/2008 to Fri, 18/07/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Ring-Closing Metathesis , D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier , VJC Vlaams Jongerencongres voor de Chemie , UA, Antwerp, Belgium , Tue, 08/04/2008
Normal modes in partially optimized molecular systems , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , SimBioMa 2008 , Konstanz, Germany ,
Wed, 02/04/2008 to Sat, 05/04/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting , S. Malengreaux, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical investigation of silica nanoparticles in zeolite aggregation , E. Naziga, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks , B. De Sterck, V. Van Speybroeck, G. Verniest, S. Mangelinckx , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands ,
Mon, 03/03/2008 to Wed, 05/03/2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach , E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier , QCB8 , Hasselt, Belgium , Fri, 08/02/2008

2007

Normal modes in partially optimized molecular systems , A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
New Methods in Force-Field Development , T. Verstraelen, V. Van Speybroeck , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , B. De Sterck, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Molecular modeling in homogeneous and heterogeneous catalysis , D. Lesthaeghe, T. Verstraelen, V. Van Speybroeck, M. Waroquier , Umicore network event , Ghent, Belgium , Thu, 20/09/2007
Electrophilicity and Nucleophilicity Index for Radicals , F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , DFT2007 , Amsterdam, the Netherlands ,
Sun, 26/08/2007 to Thu, 30/08/2007
Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , DFT2007 , Amsterdam, the Netherlands ,
Sun, 26/08/2007 to Thu, 30/08/2007
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical , E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier , DFT2007 , Amsterdam, the Netherlands ,
Sun, 26/08/2007 to Thu, 30/08/2007
First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method , R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, V. Weber, J. Hutter, M. Iannuzzi , DFT2007 , Amsterdam, the Netherlands ,
Sun, 26/08/2007 to Thu, 30/08/2007
Normal modes in partially optimized molecular systems , A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier , Molecular Quantum Mechanics Conference , Budapest, Hungary ,
Tue, 29/05/2007 to Sun, 03/06/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , B. De Sterck, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical , E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier , Progress in ab initio modelling of biomolecules: towards computational spectroscopy , Rome, Italy ,
Mon, 02/04/2007 to Wed, 04/04/2007
From gem-methylation to olefin elimination in the MTO process , A. Horré, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII) , Noordwijkerhout, The Netherlands ,
Mon, 05/03/2007 to Wed, 07/03/2007

2006

Theoretical study on elementary reactions in the methanol-to-olefin process , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 2006 AIChE annual meeting , San Francisco, California, USA ,
Sun, 12/11/2006 to Fri, 17/11/2006
Formation of Structural Defects in Poly(Vinyl Chloride): a Microscopic Investigation , K. Van Cauter, B. Van den Bossche, V. Van Speybroeck, M. Waroquier , International Symposium on Radical Polymerization: Kinetics and Mechanism , Il Ciocco (Lucca) Tuscany, Italy ,
Sun, 03/09/2006 to Fri, 08/09/2006
Ab Initio Rate Coefficients for H-abstraction reactions , M. Sabbe, A.G. Vandeputte, M-F. Reyniers, G.B. Marin, V. Van Speybroeck, M. Waroquier , FOMMS (Foundations of Molecular Modeling and Simulation) , Semiahmoo Resort, US ,
Sun, 09/07/2006 to Fri, 14/07/2006
Theoretical study on the effect of methylene functionalization in zeolites , G. Delcour, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany ,
Sun, 11/06/2006 to Wed, 14/06/2006
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany ,
Sun, 11/06/2006 to Wed, 14/06/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany ,
Sun, 11/06/2006 to Wed, 14/06/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Chemical Reactivity , Brussels, Belgium ,
Wed, 05/04/2006 to Fri, 07/04/2006
Ab initio Study of Polymer Propagation Reactions , K. Van Cauter, V. Van Speybroeck, M. Waroquier , Chemical Reactivity , Brussels, Belgium ,
Wed, 05/04/2006 to Fri, 07/04/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands ,
Mon, 06/03/2006 to Wed, 08/03/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands ,
Mon, 06/03/2006 to Wed, 08/03/2006
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , E. Pauwels, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium VII , Mons, Belgium , Fri, 27/01/2006

2005

A new class of density functionals, based on the energy-dependence of the electronic self-energy , D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , R. Declerck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Level of Theory on DFT-based Reactivity Descriptors , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments , E. Pauwels, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
An extended hindered rotor model involving Coriolis and vibrational-rotational coupling , P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
Coupling of electrons to RPA excitations in atoms , S. Verdonck, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , R. Declerck, V. Van Speybroeck, M. Waroquier , DFT2005 / Physicalia Magazine 28, 165-181 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
Ab initio investigation of chalcogen doped alkali halides , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , DFT2005 , Geneva, Switzerland ,
Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Influence of the Level of Theory on DFT-based Reactivity Descriptors , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , Reactivity Symposium, Theoretical aspects of reactivity , Brussels, Belgium ,
Tue, 05/04/2005 to Thu, 07/04/2005
DFT inverstigation of alkoxide versus alkylammonium formation in amine-substituted zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands ,
Mon, 07/03/2005 to Wed, 09/03/2005
Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models , T. Verstraelen, V. Van Speybroeck, M. Waroquier , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands ,
Mon, 07/03/2005 to Wed, 09/03/2005

2004

Modeling elementary reactions in coke formation from first principles , V. Van Speybroeck, M-F. Reyniers, G.B. Marin, M. Waroquier , 228th Meeting of the American Chemical Society , Philadelphia, Pennsylvania, US ,
Sun, 22/08/2004 to Thu, 26/08/2004
Ab initio study on the chemical properties and possible applications of amine-functionalized zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Mu-TheoChem, Modelling and Understanding in Theoretical Chemistry , Lucca, Italy ,
Sun, 01/08/2004 to Wed, 04/08/2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Molecular Quantum Mechanics conference : The No Nonsense Path to Progress , Cambridge, UK ,
Sat, 24/07/2004 to Thu, 29/07/2004
A Closer Look at Chemical Reactivity and Reaction Mechanisms using DFT-based Reactivity Indices , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , 15th Canadian Symposium of Theoretical Chemistry (CSTC) , Quebec, Canada ,
Sat, 10/07/2004 to Wed, 14/07/2004

2003

DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Ab-initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Probing the structure of similar radicals in glucose, fructose and sorbose , E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium ,
Sun, 07/09/2003 to Fri, 12/09/2003
Influence of variable moments of inertia in internal rotations in butane, pentane and hexane , P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium ,
Sun, 07/09/2003 to Fri, 12/09/2003
Comparative study of reactivity indices and kinetics of free radical polymerisation reactions , K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium ,
Sun, 07/09/2003 to Fri, 12/09/2003
Ab initio kinetic parameters of free radical polymerisation reactions , K. Van Cauter, V. Van Speybroeck, B. Coussens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium ,
Sun, 07/09/2003 to Fri, 12/09/2003
Ab initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium ,
Sun, 07/09/2003 to Fri, 12/09/2003
Ab-initio investigation of chalcogen defects doped in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 30/04/2003

2002

Rate coefficients of radical addition reactions from ab initio static and dynamic molecular simulations , K. Van Cauter, V. Van Speybroeck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy ,
Sun, 01/09/2002 to Fri, 06/09/2002
Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes , P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy ,
Sun, 01/09/2002 to Fri, 06/09/2002

2001

Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates , V. Van Speybroeck, M. Waroquier, Y. Martele, E. Schacht , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain ,
Mon, 10/09/2001 to Fri, 14/09/2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain ,
Mon, 10/09/2001 to Fri, 14/09/2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , Spectroscopie en Theorie , Lunteren, The Netherlands ,