Michel Waroquier

Emeritus full professor (WE05)
+32 (0)9 264 65 59
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 9052 Zwijnaarde
Office n°035

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]

Published online

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

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]
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

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]
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]
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]
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]
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]
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]
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]

2015

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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Solved? The reductive radiation chemistry of alanine , E. Pauwels, H. De Cooman, M. Waroquier, E. Hole, E. Sagstuen , Physial Chemistry Chemical Physics , 16(6), 2475-2482 , 2014 , IF: 4.493 , 6/34 [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]
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]
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]
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]
Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum , H. De Cooman, J. Keysabyl, J. Kusakovskij, A. Van Yperen-De Deyne, M. Waroquier, F. Callens, H. Vrielinck , Journal of Physical Chemistry B , 117 (24), 7169–7178 , 2013 , IF: 3.377 , 39/136 [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]
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]
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]
Room Temperature Radiation Products in Trehalose Single Crystals: EMR and DFT analysis , H. De Cooman, M. Tarpan, H. Vrielinck, M. Waroquier, F. Callens , Radiation Research , 179 (3), 313-322 , 2013 , IF: 2.445 , 21/83 [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]
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]
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]
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]
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]
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]
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]

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]
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]
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]
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]
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]
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]
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]
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]
Radiation Products at 77 K in Trehalose Single Crystals: EMR and DFT Analysis , M. Tarpan, H. De Cooman, E. Hole, M. Waroquier, F. Callens , Journal of Physical Chemistry A , 116 (13), 3377-3387 , 2012 , IF: 2.771 , 10/34 [Q2]
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 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]
Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 136, 014107 , 2012 , IF: 3.164 , 8/34 [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]
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]

2011

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]
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density , D. Vanfleteren, D. Ghillemijn, D. Van Neck, P. Bultinck, M. Waroquier, P.W. Ayers , Journal of Computational Chemistry , 32 (16), 3485–3496 , 2011 , IF: 4.583 , 25/152 [Q1]
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]
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]
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]
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]
Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical , E. Pauwels, J. Asher, M. Kaupp, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 13 (41), 18638-18646 , 2011 , IF: 3.573 , 5/32 [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]
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]
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]
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]
Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K , M.A. Tarpan, H. De Cooman, E. Sagstuen, M. Waroquier, F. Callens , Physical Chemistry Chemical Physics (PCCP) , 13, 11294-11302 , 2011 , IF: 3.573 , 5/32 [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]
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]
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]
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]
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]
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]
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]

2010

On the identity of the radiation-induced stable alanine radical , E. Pauwels, H. De Cooman, M. Waroquier, E.O. Hole, E. Sagstuen , Physical Chemistry Chemical Physics (PCCP) , 12, 8733-8736 , 2010 , IF: 3.454 , 5/33 [Q1]
Oxidation and Reduction Products of X Irradiation at 10 K in Sucrose Single Crystals: Radical Identification by EPR, ENDOR, and DFT , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , Journal of Physical Chemistry B , 114 (1), 666–674 , 2010 , IF: 3.603 , 32/127 [Q2]
Partitioning of the molecular density matrix over atoms and bonds , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 132, 164111 , 2010 , IF: 2.921 , 7/33 [Q1]
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]
Hydrogen Radical Additions to Unsaturated Hydrocarbons and the Reverse β-Scission Reactions: Modeling of Activation Energies and Pre-Exponential Factors , M. Sabbe, M-F. Reyniers, M. Waroquier, G.B. Marin , ChemPhysChem , 11 (1), 195-210 , 2010 , IF: 3.340 , 6/33 [Q1]
Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals , M.A. Tarpan, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens , Journal of Physical Chemistry A , 114 (47), 12417–12426 , 2010 , IF: 2.732 , 9/33 [Q2]
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]
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]
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]
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]
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]
Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions , M. Sabbe, A.G. Vandeputte, M-F. Reyniers, M. Waroquier, G.B. Marin , Physical Chemistry Chemical Physics (PCCP) , 12, 1278-1298 , 2010 , IF: 3.454 , 5/33 [Q1]
Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo(Pip-Phe), cyclo(Pro-Phe) and their N-methyl derivatives , M. Budesinsky, I. Cisarova, J. Podlaha, F. Borremans, J.C. Martins, M. Waroquier, E. Pauwels , Acta Crystallographica Section B Structural Science , B66, 662-677 , 2010 , IF: 1.829 , 10/25 [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]
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]
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 133, 231103 , 2010 , IF: 2.920 , 7/33 [Q1]
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]
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]
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]

2009

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]
ENDOR and HYSCORE analysis and DFT-assisted identification of the third major stable radical in sucrose single crystals X-irradiated at room temperature , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, S. Van Doorslaer, F. Callens, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 11 (7), 1105-1114 , 2009 , IF: 4.116
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]
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method , V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, M. Waroquier , Journal of Chemical Physics , 131 (1), 014106 , 2009 , IF: 3.093
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]

2008

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]
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]
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study , E. Pauwels, T. Verstraelen, M. Waroquier , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1388-1394 , 2008 , IF: 1.51 , [Q3]
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
Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals , M.A. Tarpan, E. Sagstuen, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens , Journal of Physical Chemistry A , 112 (17) , 3898-3905 , 2008
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]
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
Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K , H. De Cooman, G. Vanhaelewyn, E. Pauwels, E. Sagstuen, M. Waroquier , Journal of Physical Chemistry B , 112 (47), 15045-15053 , 2008
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
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
First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals , M. Sabbe, F. De Vleeschouwer, M-F. Reyniers, M. Waroquier, G.B. Marin , Journal of Physical Chemistry A , 112 (47), 12235-12251 , 2008
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
Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, F. Callens, M. Waroquier , Journal of Physical Chemistry A , 112 (24), 7298-7307 , 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]
Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study , H. De Cooman, E. Pauwels, H. Vrielinck, A. Dimitrova, N.D. Yordanov, E. Sagstuen, M. Waroquier, F. Callens , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1372-1383 , 2008
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
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
Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice , H. Vrielinck, H. De Cooman, M.A. Tarpan, E. Sagstuen, M. Waroquier, F. Callens , Journal of Magnetic Resonance , 195 (2), 196-205 , 2008
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
Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms , E. Pauwels, H. De Cooman, G. Vanhaelewyn, E. Sagstuen, F. Callens, M. Waroquier , Journal of Physical Chemistry B , 112 (47), 15054-15063 , 2008
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]
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
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

2007

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
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
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
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
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
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: -.----
Surface segregation in CuPt alloys by means of an improved modified embedded atom method , M. Schurmans, J. Luyten, C. Creemers, R. Declerck, M. Waroquier , Physical Review B , 76 (17), 174208 , 2007
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
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems , A. Ghysels, D. Van Neck, M. Waroquier , Journal of Chemical Physics , 127 (16), 164108 , 2007 , IF: 3.044
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
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

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
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
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
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
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
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
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
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
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
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
Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules , F. Stevens, I. Carmichael, F. Callens, M. Waroquier , Journal of Physical Chemistry A , 110 (14), 4846-4853 , 2006
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
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
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
Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms , S. Verdonck, D. Van Neck, P.W. Ayers, M. Waroquier , Physical Review A , 74 (6), 062503 , 2006 , IF: 3.047
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
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
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
Quasiparticle properties in a density-functional framework , D. Van Neck, S. Verdonck, G. Bonny, P.W. Ayers, M. Waroquier , Physical Review A , 74 (4), 042501 , 2006 , IF: 3.047
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
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
Q-Band EPR and ENDOR of Low Temperature X-Irradiated β-d-Fructose Single Crystals , G. Vanhaelewyn, E. Pauwels, F. Callens, M. Waroquier, E. Sagstuen, P. Matthys , Journal of Physical Chemistry A , 110 (6), 2147–2156 , 2006
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
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

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
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
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
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
Discrete approach to self-consistent GW calculations in an electron gas , Y. Dewulf, D. Van Neck, M. Waroquier , Physical Review B , 71 (24),245122 , 2005 , IF: 3.185

2004

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
Density functional theory investigation of S2− in KCl: evidence for the existence of a di-vacancy site , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Solid State Communications , 132 (11), 787-790 , 2004
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
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
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
Article Experimental and Theoretical Electron Magnetic Resonance Study on Radiation-Induced Radicals in α-l-Sorbose Single Crystals , G. Vanhaelewyn, B. Jansen, E. Pauwels, E. Sagstuen, M. Waroquier, F. Callens , Journal of Physical Chemistry A , 108 (16), 3308-3314 , 2004

2003

Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , Physical Review B , 67 (10), 104429 , 2003
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
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems , K. Peirs, D. Van Neck, M. Waroquier , International Journal of Quantum Chemistry , 91 (2), 113-118 , 2003 , IF: 1.171
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
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms , K. Peirs, D. Van Neck, M. Waroquier , Physical Review A , 67 (1), 012505 , 2003 , IF: 2.589
Nuclear symmetry energy and the neutron skin in neutron-rich nuclei , A.E.L. Dieperink, Y. Dewulf, D. Van Neck, M. Waroquier, V. Rodin , Physical Review C , 68(6), 064307 , 2003 , IF: 2.708
Saturation of Nuclear Matter and Short-Range Correlations , Y. Dewulf, W.H. Dickhoff, D. Van Neck, E.R. Stoddard, M. Waroquier , Physical Review Letters , 90 (15), 152501 , 2003 , IF: 7.035
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 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
Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons , A.Y. Korchin, D. Van Neck, M. Waroquier , Physical Review C , 67 (1), 015207 , 2003 , IF: 2.708

2002

Compton Scattering on the Proton and Light Nuclei in the \Delta-Resonance Region , L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin , Acta Physica Polonica B , 33(3), 847-871 , 2002
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations , P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, M. Waroquier, J.P. Tollenaere , Journal of Physical Chemistry A , 106(34), 7887-7894 , 2002
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
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems , K. Peirs, D. Van Neck, M. Waroquier , Journal of Chemical Physics , 117(9), 4095-4105 , 2002
Density-functional study of S2- defects in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , Physical Review B , 66 (13), 134103 , 2002
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature , Y. Martele, V. Van Speybroeck, M. Waroquier, E. Schacht , E-Polymers , 049 , 2002 , IF: --.---
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
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
Effects of self-consistency in a Green’s function description of saturation in nuclear matter , Y. Dewulf, D. Van Neck, M. Waroquier , Physical Review C , 65(5), 054316 , 2002
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
Tentative Structures for the Radiation-Induced Radicals in Crystalline β-d-Fructose Using Density Functional Theory , E. Pauwels, P. Lahorte, G. Vanhaelewyn, F. Callens, F. De Proft, P. Geerlings, M. Waroquier , Journal of Physical Chemistry A , 106 (51), 12370-12375 , 2002

2001

Coherent Compton scattering on light nuclei in the Δ-resonance region , L. Van Daele, A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 65 (1), 014613 , 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 , 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
Improved lower bounds for the ground-state energy of many-body systems , D. Van Neck, Y. Dewulf, M. Waroquier , Physical Review A , 63, 062107 , 2001
Reply to "Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model" , A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 63 (1), 019802 , 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
Self-consistent solution of Dyson’s equation up to second order for atomic systems , D. Van Neck, K. Peirs, M. Waroquier , Journal of Chemical Physics , 115 (1), 15-25 , 2001
Short-range correlations in muclear matter using Green's functions within a discrete pole approximation , Y. Dewulf, D. Van Neck, M. Waroquier , Physics Letters B , 510 (1-4), 89-97 , 2001

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

Non CMM publications (A1)

Radiative proton-deuteron capture in a gauge invariant relativistic model , A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 59 (4), 1890-1905 , 1999
Single-particle properties in self-bound systems , D. Van Neck, M. Waroquier , Physical Review C , 58 (6), 3359-3367 , 1998
Center-of-mass effects on the quasihole spectroscopic factors in the 16O(e,e′p) reaction , D. Van Neck, M. Waroquier, A.E.L. Dieperink, S.C. Pieper, V.R. Pandharipande , Physical Review C , 57 (5), 2308-2315 , 1998
Production of e+ e− pairs in proton-deuteron capture to 3He , A.Y. Korchin, D. Van Neck, M. Waroquier, O. Scholten, A.E.L. Dieperink , Physics Letters B , 441 (1-4), 17-26 , 1998
Systematic study of Coulomb distortion effects in exclusive (e,e′p) reactions , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 55 (4), 1982-1997 , 1997
Nucleon-nucleon correlations and the Coulomb Displacement Energy , D. Van Neck, M. Waroquier, K. Heyde , Heavy Ion Physics , 6 (1-4), 29-36 , 1997
Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix , D. Van Neck, L. Van Daele, Y. Dewulf, M. Waroquier , Physical Review C , 56 (3), 1398-1409 , 1997
Long-range correlations in finite nuclei: comparison of two self-consistent treatments , Y. Dewulf, D. Van Neck, L. Van Daele, M. Waroquier , Physics Letters B , 396, 7-14 , 1997
Electroinduced two-nucleon knockout and correlations in nuclei , J. Ryckebusch, V. Van der Sluys, K. Heyde, H. Holvoet, W. Van Nespen, M. Waroquier, M. Vanderhaeghen , Nuclear Physics A , 624 (4), 581-622 , 1997
Exclusive (e,e′p) reaction at high missing momenta , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 54 (3), 1322-1328 , 1996
Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system , D. Van Neck, A.E.L. Dieperink, M. Waroquier , Physical Review C , 53 (5), 2231-2242 , 1996
Reply to ‘‘Comment on ‘Multinucleon mechanisms in (γ,N) and (γ,NN) reactions’ ’’ , J. Ryckebusch, L. Machenil, M. Vanderhaeghen, V. Van der Sluys, M. Waroquier , Physical Review C , 54 (6), 3313-3314 , 1996
Single-particle properties in an exactly solvable $A$-body system , D. Van Neck, A.E.L. Dieperink, M. Waroquier , Zeitschrift für Physik , 355 (2), 107-109 , 1996
Short-range correlations in (e,e′p) and (e,e′pp) reactions on complex nuclei , J. Ryckebusch, M. Vanderhaeghen, K. Heyde, M. Waroquier , Physics Letters B , 350 (1), 1-7 , 1995
Pion photoproduction through the Δ resonance region: relativistic versus non-relativistic unitary models , M. Vanderhaeghen, K. Heyde, J. Ryckebusch, M. Waroquier , Nuclear Physics A , 595 (2), 219-258 , 1995
Two-body currents in inclusive electron scattering , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 51 (5), 2664-2670 , 1995
On meson-exchange and Δ-isobar currents in the two-nucleon photoabsorption mechanism , M. Vanderhaeghen, L. Machenil, J. Ryckebusch, M. Waroquier , Nuclear Physics A , 580 (4), 551-576 , 1994
Effects of meson-exchange currents on the (e→,e’p) structure functions , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 49 (5), 2695-2703 , 1994
Effects of the final-state interaction in (γ, pn) and (γ, pp) processes , J. Ryckebusch, M. Vanderhaeghen, L. Machenil, M. Waroquier , Nuclear Physics A , 568 (4), 828-854 , 1994
Two-nucleon knockout contributions to the 12C(e, e′p) reaction in the dip and Δ (1232) regions , J. Ryckebusch, V. Van der Sluys, M. Waroquier, L.J.H.M. Kester, W.H.A. Hesselink, E. Jans, A. Zondervan , Physics Letters B , 333 (3-4), 310-315 , 1994
Multinucleon mechanisms in (γ,N) and (γ,NN) reactions , J. Ryckebusch, L. Machenil, M. Vanderhaeghen, V. Van der Sluys, M. Waroquier , Physical Review C , 49 (5), 2704–2715 , 1994
Proton hole states in 208Pb, studied by means of a self-consistent solution of the second-order Dyson equation for single-particle propagators , D. Van Neck, M. Waroquier, V. Van der Sluys, K. Heyde , Nuclear Physics A , 563 (1), 1-20 , 1993
Fragmentation of single-particle strength in spherical open-shell nuclei: Application to the spectral functions in 142Nd , V. Van der Sluys, D. Van Neck, M. Waroquier, J. Ryckebusch , Nuclear Physics A , 551 (2), 210-240 , 1993
Absorption mechanisms in photon induced two-body knockout , L. Machenil, M. Vanderhaeghen, J. Ryckebusch, M. Waroquier , Physics Letters B , 316 (1), 17-22 , 1993
Do proton-neutron pairs behave like quasideuterons in the photoabsorption process? , J. Ryckebusch, L. Machenil, M. Vanderhaeghen, M. Waroquier , Physics Letters B , 291 (3), 213-217 , 1992
Occupation numbers in a shell-model approach , D. Van Neck, M. Waroquier, V. Van der Sluys, J. Ryckebusch , Physics Letters B , 274 (2), 143-148 , 1992
Meson exchange currents and high-resolution (γ,p) reactions , J. Ryckebusch, K. Heyde, L. Machenil, D. Ryckbosch, M. Vanderhaeghen, M. Waroquier , Physical Review C , 46 (3), R829-R832 , 1992
Proton spectral functions for the hole states in 89Y using a self-consistent microscopic formalism , D. Van Neck, M. Waroquier, J. Ryckebusch , Physics Letters B , 249 (2), 157-162 , 1990
Study of 116sn via neutron pickup and proton stripping reactions , J.M. Schippers, J.M. Schreuder, S.Y. Van Der Werf, K. Allaart, N. Blasi, M. Waroquier , Nuclear Physics A , 510 (1), 70-92 , 1990
Coincidence 58Ni(e, e′pi) cross sections at moderate energy and momentum transfer , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Nuclear Physics A , 505 (3-4), 755-778 , 1989
(e, e' p) study of the continuum of 58Ni above the giant resonance re , K. Reiner, P. Grabmayr, G. Mauser, G. Mertens, G.J. Wagner, J. Friedrich, N. Voegler, K.T. Knöpfle, J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 228 (1), 31-36 , 1989
Equivalence of the spherical and deformed shell-model approach to intruder states , K. Heyde, C. De Coster, J. Ryckebusch, M. Waroquier , Physics Letters B , 218 (3), 287-290 , 1989
Aspects of the final-state interaction and long-range correlations in quasi-elastic (e, e′p) and (e, e′n) reactions , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Nuclear Physics A , 503 (3-4), 694-722 , 1989
On the separation between the longitudinal and transverse strength in quasi-elastic (e, e′p) reactions , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 222 (2), 183-187 , 1989
Quasi-elastic 16O(e, e′ p) cross sections in a self-consistent microscopic model , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 216 (3-4), 252-256 , 1989
Intruder states in odd-mass and odd-odd nuclei , K. Heyde, J. Ryckebusch, M. Waroquier, L.J. Wood , Nuclear Physics A , 484 (2), 275-294 , 1988
An RPA model for the description of one-nucleon emission processes and application to 16O(γ, N) reactions , J. Ryckebusch, M. Waroquier, K. Heyde, J. Moreau, D. Ryckbosch , Nuclear Physics A , 476 (2), 237-271 , 1988
Core polarization and quenching in stretched spin states: Case study of the 9- Ex=3.522 MeV state in 116Sn , S.Y. Van Der Werf, J.M. Schippers, N. Blasi, G.T. Emery, M.N. Harakeh, C.W. De Jager, M. Waroquier , Physical Review C , 36 (5), 1796-1806 , 1987
A shell-model description of 0+ intruder states in even-even nuclei , K. Heyde, J. Jolie, J. Moreau, J. Ryckebusch, M. Waroquier, P. Van Duppen, M. Huyse, L.J. Wood , Nuclear Physics A , 466 (2), 189-226 , 1987
Mixing Of The Ground Band And 2-Particle 4-Hole Intruder Band In Cd-110 , D. Kusnezov, A. Bruder, V. Ionescu, J. Kern, M. Rast, K. Heyde, P. Van Isacker, J. Moreau, M. Waroquier, R.A. Meyer , Helvetica Physica Acta , 60 (3), 456-463 , 1987
A mean-field description of (γ, pi) cross sections at medium energies , J. Ryckebusch, M. Waroquier, K. Heyde, D. Ryckbosch , Physics Letters B , 194 (4), 453-458 , 1987
Rearrangement effects in shell-model calculations using density-dependent interactions , M. Waroquier, J. Ryckebusch, J. Moreau, K. Heyde, N. Blasi, S.Y. Van Der Werf, G. Wenes , Physics Reports , 148 (5), 249-306 , 1987
High-spin 1p-1h configurations in 116Sn and their fragmentation as seen in the reactions , 116Sn(e, e′), 115In(3He, d) and 115In(α, t) , S.Y. Van Der Werf, N. Blasi, M.N. Harakeh, G. Wenes, A.D. Bacher, G.T. Emery, C.W. Glover, W.P. Jones, H.J. Karwowski, H. Nann, C. Olmer, P. Den Heijer, C.W. De Jager, H. De Vries, J. Ryckebusch, M. Waroquier , Physics Letters B , 166 (4), 372-378 , 1986
Charge density differences and the nulcear incompressibility , J. Bartel, G. Wenes, M. Waroquier, J. Ryckebusch , Modern Physics Letters A (MPLA) , 01, 509 , 1986
A new prescription for determining particle-hole interactions near closed shells , K. Heyde, J. Jolie, J. Moreau, J. Ryckebusch, M. Waroquier, L.J. Wood , Physics Letters B , 176 (3-4), 255-259 , 1986
Mixed-symmetry states in the neutron-proton interacting boson model , O. Scholten, K. Heyde, P. Van Isacker, J. Jolie, J. Moreau, M. Waroquier, J. Sau , Nuclear Physics A , 438 (1), 41-77 , 1985
Multilevel description of the Rh isotopes in the interacting boson-fermion model , J. Jolie, P. Van Isacker, K. Heyde, J. Moreau, G. van Landeghem, M. Waroquier , Nuclear Physics A , 438 (1), 15-28 , 1985
Interaction between neutron particle-hole and octupole core-coupled states in N = 83 nuclei , R.A. Meyer, K. Heyde, P. Van Isacker, M. Waroquier, J. Moreau, L.J. Wood , Physics Letters B , 140 (3-4), 159-162 , 1984
Triaxial shapes in the interacting boson model , K. Heyde, P. Van Isacker, M. Waroquier, J. Moreau , Physical Review C , 29 (4) 1420-1427 , 1984
Evidence for very large deformation in neutron deficient nuclei with Z≃40 , K. Heyde, J. Moreau, M. Waroquier , Physical Review C , 29 (5), 1859-1871 , 1984
M1 transition strengths in the neutron-proton interacting boson model , P. Van Isacker, K. Heyde, J. Jolie, M. Waroquier, J. Moreau, O. Scholten , Physics Letters B , 144 (1-2), 1-4 , 1984
The level structure of 114Cd from (n, γ) and (d, p) studies , A. Mheemeed, K. Schreckenbach, G. Barreau, H.R. Faust, H.G. Börner, R. Brissot, P. Hungerford, H.H. Schmidt, H.J. Scheerer, T. von Egidy, K. Heyde, L.J. Wood, P. Van Isacker, M. Waroquier, G. Wenes, M.L. Stelts , Nuclear Physics A , 412 (1-2), 113-140 , 1984
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei , K. Heyde, J. Jolie, P. Van Isacker, J. Moreau, M. Waroquier , Physical Review C , 29 (4), 1428-1443 , 1984
The U(5) → O(6) transition in the U(612) supersymmetry scheme and its application to the odd-A Rh isotopes , P. Van Isacker, J. Jolie, K. Heyde, M. Waroquier, J. Moreau, O. Scholten , Physics Letters B , 149 (1-3), 26-30 , 1984
An effective Skyrme-type interaction for nuclear structure calculations: (II). Excited-state properties , M. Waroquier, G. Wenes, K. Heyde , Nuclear Physics A , 404 (2), 298-332 , 1983
g-boson excitations in the interacting boson model , K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, Y. Gigase, J. Stachel , Nuclear Physics A , 398 (2), 235-252 , 1983
Influence of 2p-2h ground state correlations on charge distributions of doubly-closed shell nuclei , M. Waroquier, J. Bloch, G. Wenes, K. Heyde , Physical Review C , 28 (4), 1791-1797 , 1983
Coexistence in odd-mass nuclei , K. Heyde, P. Van Isacker, M. Waroquier, L.J. Wood, R.A. Meyer , Physics Reports , 102 (5-6), 291-393 , 1983
An effective Skyrme-type interaction for nuclear structure calculations: (I). Ground-state properties , M. Waroquier, K. Heyde, G. Wenes , Nuclear Physics A , 404 (2), 269-297 , 1983
Structure of the energy levels of 53, 55, 57Mn from the (d, 3He) reaction on iron isotopes at 80 MeV , N.G. Puttaswamy, W. Oelert, A. Djaloeis, C. Mayer-Böricke, P. Turek, P.W.M. Glaudemans, B.C. Metsch, K. Heyde, M. Waroquier, P. Van Isacker, G. Wenes, V. Lopac, V. Paar , Nuclear Physics A , 401 (2), 269-302 , 1983
Nuclear temperature effects in the scission-point model of nuclear fission , J. Moreau, K. Heyde, M. Waroquier , Physical Review C , 28 (4), 1640-1647 , 1983
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei , K. Heyde, J. Jolie, P. Van Isacker, J. Moreau, M. Waroquier , Physical Review C , 29 (4), 1428-1443 , 1983
Projected quasiparticles calculations in the heavy N=82 isotones , G. Wenes, K. Heyde, M. Waroquier, P. Van Isacker , Physical Review C , 26 (4), 1692-1700 , 1982
The importance of intruder states in 114Cd , K. Schreckenbach, A. Mheemeed, G. Barreau, T. von Egidy, H.R. Faust, H.G. Börner, R. Brissot, K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes , Physics Letters B , 110 (5), 364-368 , 1982
An extension of the interacting boson model and its application to the even-even Gd isotopes , P. Van Isacker, K. Heyde, M. Waroquier, G. Wenes , Nuclear Physics A , 380 (3), 383-409 , 1982
Description of the low-lying levels in 112,114Cd , K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, M. Sambataro , Physical Review C , 25 (6), 3160-3177 , 1982
The hexadecapole degree of freedom in rotational nuclei , P. Van Isacker, K. Heyde, M. Waroquier, G. Wenes , Physics Letters B , 104 (1), 5-10 , 1981
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties , G. Wenes, P. Van Isacker, M. Waroquier, K. Heyde, J. Van Maldeghem , Physical Review C , 23 (5), 2291-2304 , 1981
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties , G. Wenes, P. Van Isacker, M. Waroquier, K. Heyde, J. Van Maldeghem , Physical Review C , 23 (5), 2291-2304 , 1981
The decay of mass-separated 99g, mAg , M. Huyse, K. Cornelis, G. Lhersonneau, J. Verplancke, W.B. Walters, K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, H. Vincx , Nuclear Physics A , 352 (2), 247-266 , 1981
Transition probabilities between the first excited state and the ground state in the N = 81 nuclei 139Ce, 141Nd, 143Sm and 145Gd , M.C. Abreu, V. Berg, J. Qms, K. Heyde, M. Waroquier, P. Van Isacker, G. Wenes , Nuclear Physics A , 349 (3-4), 301-308 , 1980
Unified description of odd-mass In nuclei. III. Application to 119,121In , K. Heyde, M. Waroquier, P. Van Isacker , Physical Review C , 22 (3), 1267-1278 , 1980
Studies of single-neutron holes in the transitional nuclei N = 83–89: The 142Ce(d, t)141Ce and 142Ce(3He, α)141Ce pick-up reactions , J.R. Lien, G. Løvhøiden, K. Aareskjold, S. El Kazzaz, C. Ellegaard, K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx, J.R. Rekstad, P. Kleinheinz , Nuclear Physics A , 324 (1), 141-159 , 1979
Possible evidence for deformed 7-/2 states in N = 29 nuclei , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Nuclear Physics A , 318 (3), 381-389 , 1979
Extended-Skyrme-force calculation: Theoretical description and application to Ca and Sn isotopes , M. Waroquier, J. Sau, K. Heyde , Physical Review C , 19 (5), 1983-2001 , 1979
Collective bands in even mass Sn isotopes , J. Bron, W.H.A. Hesselink, A. Van Poelgeest, J.J.A. Zalmstra, M.J. Uitzinger, H. Verheul, K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Nuclear Physics A , 318 (3), 335-351 , 1979
Collective and noncollective excitations in odd-even N=83 nuclei , P. Van Isacker, K. Heyde, M. Waroquier, H. Vincx , Physical Review C , 19 (2), 498-505 , 1979
The extended Skyrme force versus realistic interactions: Application on 42Ca , M. Waroquier, K. Heyde, P. Van Isacker, H. Vincx , Physics Letters B , 83 (1), 9-14 , 1979
Study of isobaric analogue resonances in f-p shell nuclei: A unified-model description , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx, S. Galés, V. Paar , Nuclear Physics A , 303 (3), 313-332 , 1978
Unified description of odd-mass In nuclei. III. Application to 119,121In , K. Heyde, M. Waroquier, P. Van Isacker , Physical Review C , 22 (3), 1267-1278 , 1978
An orthonormalization method: Theory and application to the j-j coupling of fermions in a single j-shell , J. Sau, K. Heyde, M. Waroquier , Nuclear Physics A , 298 (1), 93-108 , 1978
Description of positive parity bands in odd-mass in isotopes , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Nuclear Physics A , 292 (1-2), 237-252 , 1977
Deformed 9/2+ proton-hole states in odd-A I nuclei , D.B. Fossan, M. Gai, A.K. Gaigalas, D.M. Gordon, R.E. Shroy, K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Physical Review C , 15 (5), 1732-1737 , 1977
The Jπ = 9/2+ bands in odd-mass Sb and I isotopes: Evidence for deformed states? , P. Van Isacker, M. Waroquier, H. Vincx, K. Heyde , Nuclear Physics A , 292 (1-2), 125-143 , 1977
Magnetic moment of the Jπ=6+ isomeric level in 134Te , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Physical Review C , 16 (1), 489-492 , 1977
Microscopic structure of nuclei from scattering through isobaric analogue resonances , K. Heyde, M. Waroquier, H. Vincx , Physics Reports , 26 (6), 227-291 , 1976
Coexistence of spherical and deformed states near closed shells , K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Physics Letters B , 64 (2), 135-139 , 1976
Equivalence of vibrational and rotational description of odd-mass In-isotopes , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Bulletin of the American Physical Society , 21 (8), 1003 , 1976
Antisymmetry in the three-nucleon-interaction matrix elements , M. Waroquier, K. Heyde, H. Vincx , Physical Review C , 13 (4), 1664-1673 , 1976
Unified description of odd-mass In-nuclei , K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Bulletin of the American Physical Society , 21 (8), 1002 , 1976
Coupling between collective and generalized neutron particle-hole excitations: Application to 142Nd , K. Heyde, M. Waroquier, H. Vincx , Nuclear Physics A , 241 (2), 219-228 , 1975
On the systematics of the li13/2 single-particle level in the N=83 isotones , K. Heyde, M. Waroquier, H. Vincx , Physics Letters B , 57 (5), 429-432 , 1975
Possible evidence for microsecond shape isomerism in Tl isotopes , J. Uyttenhove, K. Heyde, H. Vincx, M. Waroquier , Nuclear Physics A , 241 (1), 135-143 , 1975
A phase-consistent derivation of the electromagnetic multipole operators , M. Waroquier, K. Heyde, H. Vincx , Physica A , 80 (5), 465-489 , 1975
Correction , M. Waroquier , Physica A , 81 (4), 633-633 , 1975
Nuclear structure of the heavyN=82 isotones:144Sm and146Gd , M. Waroquier, K. Heyde , Zeitschrift für Physik , 268 (1), 11-18 , 1974
Generalized neutron particle-hole states in an extended unified model , K. Heyde, M. Waroquier, H. Vincx , Nuclear Physics A , 234 (1), 216-252 , 1974
On the perturbation approach to the particle-vibration coupling model , G. Vanden Berghe, M. Waroquier , Annals of Physics , 78 (2), 467-495 , 1973
Generalized neutron particle-hole states in an extended unified-model description , K. Heyde, G. Vanden Berghe, M. Waroquier , Physics Letters B , 43 (1), 1–5 , 1973
Core polarization corrections to magnetic dipole moments and transitions , G. Vanden Berghe, K. Heyde, M. Waroquier , Zeitschrift für Physik , 259 (1,) 37-44 , 1973
Isobaric analog resonance properties in a unified model calculation , G. Vanden Berghe, K. Heyde, M. Waroquier , Physics Letters B , 38 (7), 467-470 , 1972
On the coexistence of quadrupole and octupole vibrations in 145Sm , G. Vanden Berghe, M. Waroquier , Nuclear Physics A , 196 (2), 303–311 , 1972
The Jπ=11-/2(2) isomeric state in the odd-protonN = 82 nuclei , M. Waroquier, G. Vanden Berghe , Physics Letters B , 41 (3), 267-270 , 1972
Unified model calculations for the N = 83 nuclei , G. Vanden Berghe, K. Heyde, M. Waroquier , Nuclear Physics A , 165(3), 662–672 , 1971
Shell-model calculations on the N=82 odd-proton nuclei (II) , K. Heyde, M. Waroquier, A. Buekenhoudt , Nuclear Physics A , 167(3), 545–576 , 1971
On quasiparticle interactions in the spherical N = 82 doubly even nuclei , M. Waroquier, K. Heyde , Nuclear Physics A , 164 (1), 113–139 , 1971
On the nature of the isometric state in the doubly-even N = 82 nuclei , K. Heyde, M. Waroquier, G. Vanden Berghe , Physics Letters B , 35(3), 211–213 , 1971
Shell-model calculations on the N=82 odd-proton nuclei (I) , M. Waroquier, K. Heyde, A. Bronselaer , Nuclear Physics A , 144(3), 481–501 , 1970
A set of single-particle self-energies for the N=82 nuclei , K. Heyde, M. Waroquier , Physics Letters B , 29 (1969), 147-149 , 1969

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

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

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
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
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

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
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
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
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

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

Talks

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
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
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
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
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
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
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

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
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
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
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
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
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

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
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
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
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
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
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
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
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
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
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
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
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

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
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
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
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
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
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
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
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
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 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
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
Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme , E. Pauwels, J. Elegheert, M. Waroquier, S.N. Savvides , 2nd Belgian Biophysical Society Young Scientist Day , Ghent, Belgium , Tue, 31/05/2011
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
Advanced normal mode analysis for multi-scale modeling , A. Ghysels, B.T. Miller, M. Waroquier, B.R. Brooks , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , Abstract COMP309 , Sun, 27/03/2011 to Thu, 31/03/2011
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
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

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
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
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT (invited talk) , H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
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
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , M. Vandichel, J. Van der Mynsbrugge, T. Verstraelen, M. Maes, L. Alaerts, D. De Vos, M. Waroquier , The 11th Netherlands Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
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

Elucidation of radiation-induced processes using DFT calculations , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , RRS: 55th Annual Meeting of the Radiation Research Society , Savannah, Georgia, United States , Sat, 03/10/2009 to Wed, 07/10/2009
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
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study , H. De Cooman, H. Vrielinck, E. Pauwels, E. Sagstuen, M. Waroquier, F. Callens , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
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
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results (Invited talk) , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Thu, 18/06/2009
Elucidation of radiation-induced processes using DFT calculations , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Wed, 17/06/2009
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

Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods , H. De Cooman, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Symposium DFT in Chile and Flanders , VUB, Brussels , Fri, 28/11/2008
Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study (1st prize Young Investigator Award, ERR 2008) , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , ERR 2008 congres (The 36th annual meeting of the European Radiation Research) , Tours, France , Mon, 01/09/2008 to Thu, 04/09/2008
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
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

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
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
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
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
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
Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study , H. De Cooman, A. Dimitrova, E. Pauwels, H. Vrielinck, E. Sagstuen, N.D. Yordanov, M. Waroquier, F. Callens , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
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
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
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

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
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
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
Identifying radiation-induced radicals in sugars based on ab-initio calculations , E. Pauwels, G. Vanhaelewyn, M. Waroquier , IXth International Workshop on Radiation Damage to DNA , Tekirova, Antalya, Turkey , Sat, 13/05/2006 to Wed, 17/05/2006
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

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

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
Review and recent advances in electron magnetic resonance on saccharides , G. Vanhaelewyn, E. Pauwels, M. Waroquier, F. Callens , 10th Meeting of the Benelux EPR Society , Brussels (Belgium) , Wed, 15/05/2002
Microscopic Study of exchange-correlation functionals in DFT by using Green's function perturbation techniques , K. Peirs, D. Van Neck, M. Waroquier , 223rd ACS National Meeting , Orlando, Florida, US , Sun, 07/04/2002 to Thu, 11/04/2002

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 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

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

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
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
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
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
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
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
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
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
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

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
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
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
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
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
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
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
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

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
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 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Crystal structure prediction for iron as inner core material in the Earth and exoplanets , S. Cottenier, M.I.J. Probert, J. Jaeken, T. Van Hoolst, A. Rivoldini, M. Waroquier , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
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
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 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
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
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
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 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
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
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
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
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
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
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
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
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

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
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
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
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
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
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
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
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
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
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
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

Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates , M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
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
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
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
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
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
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
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
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT , H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
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
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
Which role do excited states play in radiation damage to organic solid-state compounds? , H. De Cooman, S.G. Aalbergsjø, E. Pauwels, E. Sagstuen, E.O. Hole, F. Callens, M. Waroquier , 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

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
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
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
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, F. Callens, M. Waroquier , 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
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
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals , M.A. Tarpan, H. De Cooman, H. Vrielinck, E. Pauwels, M. Waroquier, E. Sagstuen, F. Callens , European conference on the spectroscopy of biological molecules , Palermo, Italy , Fri, 28/08/2009 to Wed, 02/09/2009
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
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
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
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
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
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
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
Combined Electron Magnetic Resonance and Density Functional Theory Study of intermediate radicals in X-irradiated beta-D-Fructose single crystals , M.A. Tarpan, H. Vrielinck, E. Pauwels, M. Waroquier, F. Callens , Euromar 2008, Magnetic Resonance Conference , St.Petersburg, Russia , Sun, 06/07/2008 to Fri, 11/07/2008
Elucidation of radiation induced processes in alanine using DFT calculations , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Radicals induced in sucrose single crystals by X-irradiation: unravelling radical formation mechanisms using EMR experiments and DFT calculations , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Schonland ambiguity in the determination of A tensors from angular dependence of ENDOR spectra: application to the stable T1 radical in sucrose single crystals , H. De Cooman, H. Vrielinck, E. Pauwels, M. Waroquier, S. Van Doorslaer, F. Callens , Benelux EPR 2008 , Leuven (Heverlee), Belgium , Fri, 16/05/2008
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 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
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
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
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
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

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
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
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
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
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
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
How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units , H. De Cooman, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens , 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
Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , M.A. Tarpan, H. De Cooman, H. Vrielinck, E. Pauwels, F. Callens, M. Waroquier , Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , Oxford, UK , Sun, 25/03/2007 to Thu, 29/03/2007
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
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
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
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 , 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

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
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 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
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Twelfth Meeting Of the Benelux EPR Society , Antwerp, Belgium , Fri, 23/04/2004

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
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
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
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 , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
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 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

How to simulate defects in ionic lattices , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Europen Summerschool 'Ab initio Modeling in Solid State Chemistry' , Turin, Italy , Sun, 08/09/2002 to Fri, 13/09/2002
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
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
DFT calculation of EPR parameters of S2-, Se2- and SSe- defects in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , The Tenth Meeting of the Benelux EPR Society , Brussels, Belgium , Wed, 15/05/2002

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
Self-consistent solution of Dyson's equation up to second order: closed and open shell atoms , K. Peirs, D. Van Neck, 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, 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
Compton scattering on the proton and light nuclei in the delta-resonance region , O. Scholten, S. Kondratyuk, L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin , TAPS Workshop VI , Kryze, Poland , Sun, 09/09/2001 to Thu, 13/09/2001
Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation , Y. Dewulf, D. Van Neck, M. Waroquier , The International Conference in Many-Body Theories , Manchester, UK , Mon, 09/07/2001 to Fri, 13/07/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , L. Van Daele, S. Kondratyuk, A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Fifth Workshop on Electromagnetically Induced Two-Hadron Emission , Lund, Sweden , Wed, 13/06/2001 to Sat, 16/06/2001
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 , Mon, 29/01/2001 to Tue, 30/01/2001

2000

Study of elementary reactions in the thermal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 05/12/2000
Solution of the Dyson equatios in atomic systems , K. Peirs, D. Van Neck, M. Waroquier , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Wed, 14/06/2000
Study of elementary reactions in the termal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Sun, 11/06/2000 to Wed, 14/06/2000

Miscellaneous

Au@UiO-66: a base free oxidation catalyst (vol 5, pg 22334, 2015) , K. Leus, P. Concepcion, 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 Adv. , 2015 , Correction