A1 publications

Submitted / In revision / In press

Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5 , J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye , ACS Catalysis , Submitted , 2017 , IF: 9.307 , 11/144 [Q1]
Asymmetric synthesis of 3,4-disubstituted 2-(trifluoromethyl)pyrrolidines through rearrangement of chiral 2-(2,2,2-trifluoro-1-hydroxyethyl)azetidines , J. Dolfen, E. Birsen Boydas, V. Van Speybroeck, S. Catak, K. Van Hecke, M. D'Hooghe , Journal of Organic Chemistry , Submitted , 2017
Selectivity in stepwise (4+3) cycloadditions of furfuryl cations: stereocontrol by highly organized transition states in a nonstop cycloaddition mechanism , D. Hertsen, B. Denoo, O. N. Avci, V. Van Speybroeck, J. Winne, S. Catak , Chemistry - A European Journal , Submitted , 2017 , IF: 5.771 , 24/163 [Q1]
Precipitation in simultaneously nitrided and aged Mo-containing maraging steel , A. Verdiere, C. Hofer, S. De Waele, V. Bliznuk, S. Primig, S. Cottenier, M. D. Tran, B. Pennings, L. A. I. Kestens, R. H. Petrov , Materials Characterization , In press , 2017 , IF: 2.714
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 , In press , 2017 , IF: 7.354 , 4/135 [Q1]

Published online

Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer - PSS-1 , S. Smet, S. Vandenbrande, P. Verlooy, S. Kerkhofs, E. Breynaert, C. Kirschhock, C. Martineau, F. Taulelle, V. Van Speybroeck, J.A. Martens , Chemistry - A European Journal , Published online , 2017 , IF: 5.771 , 24/163 [Q1]
Mechanistic Insights in Seeded Growth Synthesis of Colloidal Core/Shell Quantum Dots , I. Nakonechnyi, M. Sluydts, Y. Justo, J. Jasieniak, Z. Hens , Chemistry of Materials , Published online , 2017 , IF: 9.41 , Q1
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions , J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck , ChemCatChem , Published online , 2017 , IF: 4.724 , 29/144 [Q1]

2017

Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration , P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin , Journal of Materials Chemistry A , 5 (22), 11047-11054 , 2017 , IF: 8.262 , 4/88 [Q1]
Metal-organic and covalent organic frameworks as single-site catalysts , S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon , Chemical Society Reviews , 46 (11), 3134-3184 , 2017 , IF: 38.618 , 2/163 [Q1]
Block product density matrix embedding theory for strongly correlated spin systems , K. Gunst, S. Wouters, S. De Baerdemacker, D. Van Neck , Physical Review B , 95, 195127 , 2017 , IF: 3.836 , 18/67 [Q2]
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane , J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , Journal of Catalysis , 349, 136-148 , 2017 , IF: 7.354 , 4/135 [Q1]
Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions , H.A. Houck, K. De Bruycker, S. Billiet, B. Dhanis, H. Goossens, S. Catak, V. Van Speybroeck, J.M. Winne, F. Du Prez , Chemical Science , 8 (4), 3098-3108 , 2017 , IF: 9.144 , 14/163 [Q1]
A robust molecular catalyst generated in-situ for photo- and electrochemical water oxidation , H.A. Younus, N. Ahmad, A.H. Chughtai, M. Vandichel, M. Busch, K. Van Hecke, M. Yusubov, S. Song, F. Verpoort , ChemSusChem , 10 (5), 862-875 , 2017 , IF: 7.116 , 20/163
Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy , J.J. Joos, K. Lejaeghere, K. Korthout, A. Feng, D. Poelman, P. F. Smet , Physical Chemistry Chemical Physics (PCCP) , 19 (13), 9075-9085 , 2017 , IF: 4.449 , 6/35 [Q1]
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , Chemistry of Materials , 29 (7), 3006–3019 , 2017 , IF: 9.407 , 15/271 [Q1]
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted-Acid Zeolites , J. Van der Mynsbrugge, A. Janda, S. Mallikarjun Sharada, L.-C. Lin, V. Van Speybroeck, M. Head-Gordon, A.T. Bell , ACS Catalysis , 7, 2685-2697 , 2017 , IF: 9.307 , 11/144 [Q1]
Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2 , Z.Y. Ni, X.D. Pi, S. Cottenier, D.R. Yang , Physical Review B , 95 (7), 075307 , 2017 , IF: 3.718 , 16/67 [Q1]
Adsorption of volatile polonium and bismuth species on metals in various gas atmospheres: Part I - Adsorption of volatile polonium and bismuth on gold , E. A. Maugeri, J. Neuhausen, R. Eichler, R. Dressler, K. Rijpstra, S. Cottenier, D. Piguet, A. Vogele, D. Schumann, A. Bronselaer , RADIOCHIMICA ACTA , 104 (11), 757-767 , 2017 , IF: 1.100 , 15/32 [Q2]
Inserting CO2 into Terminal Alkynes via Bis-(NHC)-Metal Complexes , H. Diaz-Velasquez, Z.-X. Wu, M. Vandichel, F. Verpoort , Catalysis Letters , 147 (2), 463-471 , 2017 , IF: 2.294 , 71/144 [Q2]
The local response of global descriptors , F. Heidar-Zadeh, S. Fias, E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers , Theoretical Chemistry Accounts , 136 (1), 19 , 2017 , IF: 1.806 , 92/144 [Q3]
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions , S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Journal of Chemical Theory and Computation (JCTC) , 13 (1), 161–179 , 2017 , IF: 5.301 , 5/35 [Q1]
Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity , W. Debrouwer, D. Hertsen, T.S.A Heugebaert, E. Birsen Boydas, V. Van Speybroeck, S. Catak, C.V. Stevens , Journal of Organic Chemistry , 82 (1), 188–201 , 2017 , IF: 4.785 , 7/59 [A1]
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 345, 53-69 , 2017 , IF: 7.354 , 4/135 [Q1]

2016

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach , O.B. Ona, O. De Clercq, D.R. Alcoba, A. Torre, L. Lain, D. Van Neck, P. Bultinck , ChemPhysChem , 17 (18), 2881–2889 , 2016 , IF: 3.138 , 8/35 [Q1]
When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory , F. Heidar-Zadeh, R.A. Miranda-Quintana, T. Verstraelen, P. Bultinck, P.W. Ayers, A. Buekenhoudt , Journal of Chemical Theory and Computation (JCTC) , 12 (12), 5777–5787 , 2016 , IF: 5.301 , 5/35 [Q1]
Error estimates for density-functional theory predictions of surface energy and work function , S. De Waele, K. Lejaeghere, M. Sluydts, S. Cottenier , Physical Review B , Vol. 94, Iss. 23 — 15 December 2016 , 2016 , IF: 3.718 , 16/67 [Q1]
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , Chemistry of Materials , 29 (3), pp 975–984 , 2016 , IF: 9.41
Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction , T. Stular, S. Lesnik, K. Rozman, J. Schink, M. Zdouc, A. Ghysels, F. Liu, C.C. Aldrich, V.J. Haupt, S. Salentin, S. Daminelli, M. Schroeder, T. Langer, S. Gobec, D. Janezic, J. Konc , Journal of Medicinal Chemistry , 59 (24), 11069-11078 , 2016 , IF: 5.589 , 3/59 [Q1]
The Birkhoff theorem for unitary matrices of arbitrary dimensions , S. De Baerdemacker, A. De Vos (Alexis), L. Chen, L. Yu , Linear Algebra and its Applications , 514,151–164 , 2016 , IF: 0.965 , 64/312 [Q1]
Model and simulation of a vacuum sieve tray for T extraction from liquid PbLi breeding blankets , M.A.J. Mertens, D. Demange, L. Frances , Fusion Design and Engineering , Volume 112, Pages 541-547 , 2016 , IF: 1.301
Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck , ChemPhysChem , 17 (21), 3447–3459 , 2016 , IF: 3.075 , 8/35 [Q1]
Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111Cd 245 keV 5/2+ Level , L.A. Errico, K. Lejaeghere, J. Runco, S.N. Mishra, M. Renteria, S. Cottenier , Journal of Physical Chemistry C , 120 (40), 23111-23120 , 2016 , IF: 4.509 , 40/271 [Q1]
Block-ZXZ synthesis of an arbitrary quantum circuit , A. De Vos (Alexis), S. De Baerdemacker , Physical Review A , 94, 052317 , 2016 , IF: 2.765 , 17/90 [Q1]
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach , T. Furuncuoğlu, B. Kura, S. Catak, H. Goossens, V. Van Speybroeck, M. Waroquier, V. Aviyente , European Polymer Journal , 83, 67–76 , 2016 , IF: 3.485 , 13/85 [Q1]
Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , I. Yarulina, S. Bailleul, A. Pustovarenko, J. Ruiz-Martinez, K. De Wispelaere, J. Hajek, B.M. Weckhuysen, K. Houben, M. Baldus, V. Van Speybroeck, F. Kapteijn, J. Gascon , ChemCatChem , 8 (19) 3057–3063 , 2016 , IF: 4.724 , 29/144 [Q1]
Solving the Christoffel equation: phase and group velocities , J. Jaeken, S. Cottenier , Computer Physics Communications , 207, 445–451 , 2016 , IF: 3.635 , 1/53 [Q1]
Read-Green resonances in a topological superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , Physical Review B , 93 (22), 220503 , 2016 , IF: 3.718 , 16/67 [Q1]
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support , S. Clerick, E. De Canck, K. Hendrickx, V. Van Speybroeck, P. Van der Voort , Green Chemistry , 18, 6035–6045 , 2016 , IF: 8.506 , 16/163 [Q1]
Cumulant Approximated Second-Order Perturbation Theory Based on Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study , Q. M. Phung, S. Wouters, K. Pierloot , Journal of Chemical Theory and Computation , 12 (9), 4352–4361 , 2016 , IF: 5.301 , 5/35 [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: 9.466 , 15/275 [Q1]
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods , D.R. Alcoba, A. Torre, L. Lain, G. Massaccesi, O.B. Ona, P.W. Ayers, M. Van Raemdonck, P. Bultinck, D. Van Neck , Theoretical Chemistry Accounts , 135 (6), 153 , 2016 , IF: 1.806 , 92/144 [Q3]
Biocompatible Zr-based nanoscale MOFs coated with modified poly (epsilon-caprolactone) as anticancer drug carriers , M. Filippousi, S. Turner, K. Leus, P.I. Siafaka, E.D. Tseligka, M. Vandichel, S.G. Nanaki, I.S. Vizirianakis, D.N. Bikiaris, P. Van der Voort, G. Van Tendeloo , International Journal of Pharmaceutics , 509, 1-2, 208-218 , 2016 , IF: 3.994 , 43/253 [Q1]
eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations , Md M. Islam, G. Kolesov, T. Verstraelen, E. Kaxiras, A.C.T. van Duin , Journal of Chemical Theory and Computation (JCTC) , 12 (8), 3463-3472 , 2016 , IF: 5.301 , 5/35 [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: 4.536 , 43/275 [Q1]
Biocompatible Zr-based nanoscale MOFs coated with modified poly (epsilon-caprolactone) as anticancer drug carriers , M. Filippousi, S. Turner, K. Leus, P.I. Siafaka, E.D. Tseligka, M. Vandichel, S.G. Nanaki, I.S. Vizirianakis, D.N. Bikiaris, P. Van der Voort, G. Van Tendeloo , International Journal of Pharmaceutics , 509 (1-2), 208-218 , 2016 , IF: 3.994 , 44/255 [Q1]
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection , L. Stassen, B. Bueken, H. Reinsch, J.F.M. Oudenhoven, D. Wouters, J. Hajek, V. Van Speybroeck, N. Stock, P.M. Vereecken, R. Van Schajik, D. De Vos, R. Ameloot , Chemical Science , 7, 5827-5832 , 2016 , IF: 9.144 , [Q1]
Read-Green resonances in a topological superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , Physical Review B , 93 (22) 220503(R) , 2016 , IF: 3.718 , 16/67 [Q1]
An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order , F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan, M. Franco-Perez, C. Gonzalez-Espinoza, T.D. Kim, C. Lanssens, A.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cárdenas, T. Verstraelen, P.W. Ayers , Chemical Physics Letters , 660, 307–312 , 2016 , IF: 1.860 , 19/35 [Q3]
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]
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes , S. Wouters, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 145 (5), 054120 , 2016 , IF: 2.894 , 9/35 [Q2]
Electronic structure and magnetic properties of dilute U impurities in metals , S.K. Mohanta, S. Cottenier, S.N. Mishra , Journal of Magnetism and Magnetic Materials , 405, 107-116 , 2016 , IF: 2.357 , 78/271 [Q2]
Is the error on first-principles volume predictions absolute or relative? , K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier , Computational Materials Science , 117, 390-396 , 2016 , IF: 2.086 , 100/271 [Q2]
Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica , J. Ouwehand, J. Lauwaert, D. Esquivel, K. Hendrickx, V. Van Speybroeck, J.W. Thybaut, P. Van der Voort , European Journal of Inorganic Chemistry , 2016, 13-14, 2144-2151 , 2016 , IF: 2.942 , 13/65 [Q1]
A systematic study of the chemical and hydrothermal stability of some “stable” Metal Organic Frameworks , K. Leus, T. Bogaerts, J. De Decker, H. Depauw, K. Hendrickx, H. Vrielinck, V. Van Speybroeck, P. Van der Voort , Microporous and Mesoporous Materials , 226, 110-116 , 2016 , IF: 3.349 , 10/71 [Q1]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]
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]
Reproducibility in density functional theory calculations of solids , K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier , Science , 351 (6280), 1415-aad3000-7 , 2016 , IF: 34.661 , 2/63 [Q1]
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 , IF: 5.287 , 28/144 [Q1]
Vibrational fingerprint of the absorption properties of UiO-type MOF materials , A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 , IF: 1.806 , 92/144 [Q3]
Cutting the cost of carbon capture: a case for carbon capture and utilization , L. Joos, J. Huck, V. Van Speybroeck, B. Smit , Faraday Discussions , 192, 391-414 , 2016 , IF: 3.544 , 43/144 [Q2]
Origin of highly active metal–organic framework catalysts: defects? Defects! , J. Canivet, M. Vandichel, D. Farrusseng , Dalton Transactions , 45, 4090-4099 , 2016 , IF: 4.177 , 10/46 [Q1]
Reconstructing the TIR side of the myddosome: a paradigm for TIR-TIR interactions , L. Vyncke, C. Bovijn, E. Pauwels, T. Van Acker, E. Ruyssinck, E. Burg, J. Tavernier, F. Peelman , Structure , 24, 1–11 , 2016 , IF: 5.237 , 9/72 [Q1]
The ReaxFF reactive force-field: development, applications and future directions , T.P. Sentfle, S. Hong, Md M. Islam, S.B. Kylasa, Y. Zheng, Y.K. Shin, C. Junkermeier, R. Engel-Herbert, M.J. Janik, H.M. Aktulga, T. Verstraelen, A. Grama, A.C.T. van Duin , npj Computational Materials , 2, 15011 , 2016 , IF: x.xxx , Qx [x/x]
Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia , S.L. Moors, B. Brigou, D. Hertsen, P. Balazs, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft , Journal of Organic Chemistry , 81 (4), 1635-1644 , 2016 , IF: 4.785 , 7/59 [Q1]
Glide of dislocations in < 1 1 1 >{321} slip system: an atomistic study , D. Terentyev, A. Bakaev, D. Van Neck, E. Zhurkin , Philosophical Magazine , 96 (1), 71-83 , 2016 , IF: 1.632 , 17/73 [Q1]
First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , Inorganic Chemistry , 55 (5), 2402–2412 , 2016 , IF: 4.820 , 4/46 [Q1]
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy , K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez , ACS Catalysis , 6, 1991-2002 , 2016 , IF: 9.307 , 11/144 [Q1]
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation , B. Bueken, F. Vermoortele, M.J. Cliffe, M.T. Wharmby, D. Foucher, J. Wieme, L. Vanduyfhuys, C. Martineau, N. Stock, F. Taulelle, V. Van Speybroeck, A.L. Goodwin, D. De Vos , Chemistry - A European Journal , 2016, 22, 1-5 , 2016 , IF: 5.771 , 24/163 [Q1]
Maximum probability domains for Hubbard models , G. Acke, S. De Baerdemacker, P. Claeys, M. Van Raemdonck, W. Poelmans, D. Van Neck, P. Bultinck , Molecular Physics , 114 (7-8), 1392-1405 , 2016 , IF: 1.837 , 20/35 [Q1]
Mechanical energy storage performance of an aluminum fumarate metal-organic framework , P.G. Yot, L. Vanduyfhuys, E. Alvarez, J. Rodriguez, J.-P. Itié, P. Fabry, N. Guillou, T. Devic, P.L. Llewellyn, V. Van Speybroeck, C. Serre, G. Maurin , Chemical Science , 7, 446-450 , 2016 , IF: 9.144 , 14/163 [Q1]
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents , T. De Meyer, I. Steyaert, K. Hemelsoet, R. Hoogenboom, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 124 (2016), 249-257 , 2016 , IF: 4.055 , 1/23 [Q1]
The Birkhoff theorem for unitary matrices of prime dimension , A. De Vos (Alexis), S. De Baerdemacker , Linear Algebra and its Applications , 493 (2016), 455-468 , 2016 , IF: By:C , 64/312 [Q1]
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , M. Sluydts, K. De Nolf, V. Van Speybroeck, S. Cottenier, Z. Hens , ACS Nano , 10 (1), 1462-1474 , 2016 , IF: 13.334 , 9/271 [Q1]

2015

Eigenvalue-based determinants for scalar products and form factors in Richardson–Gaudin integrable models coupled to a bosonic mode , P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck , Journal of Physics A: Mathematical and Theoretical , 48 (42), 425201 , 2015 , IF: 1.933 , 11/53 [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]
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]
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]
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster , B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos , Angewandte Chemie int. Ed. , 127, 14118 –14123 , 2015 , IF: 11.709 , 11/163 [Q1]
Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
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]
Variational optimization of the second order density matrix corresponding to a seniority-zero configuration interaction wave function , W. Poelmans, M. Van Raemdonck, B. Verstichel, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Alcoba, P. Bultinck, D. Van Neck , Journal of Chemical Theory and Computation (JCTC) , 11 (9), 4064–4076 , 2015 , IF: 5.301 , 5/35 [Q1]
Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 , IF: 1.678 , 99/144 [Q3]
Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions , M. Van Raemdonck, D. Alcoba, W. Poelmans, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Van Neck, P. Bultinck , Journal of Chemical Physics , 143 (10), 104106 , 2015 , IF: 2.894 , 9/35 [Q2]
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Energy & Environmental Science , 8, 2480-2491 , 2015 , IF: 25.427 , 1/225 [Q1]
Beyond the diketopiperazine family with alternatively bridged brevianamide F analogues , I. Wauters, H. Goossens, E. Delbeke, K. Muylaert, B.I. Roman, K. Van Hecke, V. Van Speybroeck, C.V. Stevens , Chemistry - A European Journal , 80 (16), 8046-8054 , 2015 , IF: 5.771 , 24/163 [Q1]
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]
The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , Journal of Molecular Catalysis A: Chemical , Vol. 406, 106-113 , 2015 , IF: 3.958 , 37/144 [Q2]
Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines , P. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, S. Catak, J. van Hest, V. Van Speybroeck, R. Hoogenboom , Journal of Polymer Science Part A: Polymer Chemistry , 7 (17), 2711-2719 , 2015 , IF: 3.113 , 4/85 [Q1]
Energetic stability of solute-carbon-vacancy complexes in bcc iron , A. Bakaev, D. Terentyev, E. Zhurkin, D. Van Neck , Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 352, 47-50 , 2015 , IF: 1.389 , 5/32 [Q1]
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , Chemistry - A European Journal , 21 (26), 9385-9396 , 2015 , IF: 5.771 , 24/163 [Q1]
Mechanistic investigation on the oxygen transfer with the manganese-salen complex , T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck , ChemCatChem , 7 (17), 2711–2719 , 2015 , IF: 4.724 , 29/144 [Q1]
Controlling the Size of Hot Injection Made Nanocrystals by Manipulating the Diffusion Coefficient of the Solute , K. De Nolf, R.K. Capek, S. Abé, M. Sluydts, Y. Jang, J.C. Martins, S. Cottenier, E. Lifshitz, Z. Hens , JACS (Journal of the American Chemical Society) , 137 (7), 2495–2505 , 2015 , IF: 13.038 , 10/163 [Q1]
Eigenvalue-based method and form-factor determinant representations for integrable XXZ Richardson-Gaudin models , P. Claeys, S. De Baerdemacker, M. Van Raemdonck, D. Van Neck , Physical Review B , 91 (15), 155102 , 2015 , IF: 3.718 , 16/67 [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]
CheMPS2: Improved DMRG-SCF routine and correlation functions , S. Wouters, W. Poelmans, S. De Baerdemacker, P.W. Ayers, D. Van Neck , Computer Physics Communications , 191, 235-237 , 2015 , IF: 3.635 , 1/53 [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]
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package , Y. Shao, et al., A. Ghysels , Molecular Physics , 113 (2), 184-215 , 2015 , IF: 1.837 , 20/35 [Q3]
On the convergence of atomic charges with the size of the enzymatic environment , D.E.P. Vanpoucke, J. Olah, F. De Proft, V. Van Speybroeck, G. Roos , Journal of Chemical Information and Modeling (JCIM) , Volume 55 Issue 3 page 564–571 , 2015 , IF: 3.657 , 6/143 [Q1]
Can The Electronegativity Equalization Method Predict Spectroscopic Properties? , T. Verstraelen, P. Bultinck , Spectrochimica Acta Part A (Mol. & biomol.) , 136 A, 76–80 , 2015 , IF: 2.653 , 13/43 [Q2]
Hardening due to dislocation loop damage in RPV model alloys: role of Mn segregation , D. Terentyev, X. He, G. Bonny, A. Bakaev, E. Zhurkin, L. Malerba , Journal of Nuclear Materials , 457, 173–181 , 2015 , IF: 2.199 , 2/32 [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]
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer , P.J.M. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, M.A. Boerman, H. Goossens, S. Catak, J.C.M. van Hest, V. Van Speybroeck, R. Hoogenboom , Polymer Chemistry , 6, 514-518 , 2015 , IF: 5.687 , 4/85 [Q1]
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , CrystEngComm , 17 (2), 395-406 , 2015 , IF: 3.849 , 4/26 [Q1]

2014

Scaling a Unitary Matrix , A. De Vos (Alexis), S. De Baerdemacker , Open Systems & Information Dynamics , 21 (4), 1450013 , 2014 , IF: 0.685 , 162/255 [Q3]
A hybrid configuration interaction treatment based on seniority number and excitation schemes , D.R. Alcoba, A. Torre, L. Lain, O.B. Ona, P. Capuzzi, M. Van Raemdonck, P. Bultinck, D. Van Neck , Journal of Chemical Physics , 141 (24), 244118 , 2014 , IF: 2.952 , 8/34 [Q1]
Matrix Calculus for Classical and Quantum Circuits , A. De Vos (Alexis), S. De Baerdemacker , ACM Journal on Emerging Technologies in Computing Systems (JETC) , 11 (2), 9 , 2014 , IF: 0.729 , 31/50 [Q3]
Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function , K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Journal of Chemical Theory and Computation (JCTC) , 10 (11), 4873-4882 , 2014 , IF: 5.498 , 5/34 [Q1]
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]
Direct Computation of Parameters for Accurate Polarizable Force Fields , T. Verstraelen, S. Vandenbrande, P.W. Ayers , Journal of Chemical Physics , 141, 194144 , 2014 , IF: 2.952 , 8/34 [Q1]
Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 , IF: 2.670 , 52/259 [Q1]
First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Water-soluble NHC-Cu catalysts: applications in click chemistry, bioconjugation and mechanistic analysis , H. Diaz-Velasquez, Y. Ruiz Garcia, M. Vandichel, A. Madder, F. Verpoort , Organic & Biomolecular Chemistry , 12, 9350-9356 , 2014 , IF: 3.562 , 11/57 [Q1]
The density matrix renormalization group for ab initio quantum chemistry , S. Wouters, D. Van Neck , European Physical Journal D , 68 (9), 272 , 2014 , IF: 1.228 , 52/86 [Q3]
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
Interaction of carbon-vacancy complex with minor alloying elements of ferritic steels , A. Bakaev, D. Terentyev, X. He, E. Zhurkin, D. Van Neck , Journal of Nuclear Materials , 451 (1-3), 82-87 , 2014 , IF: 1.865 , 2/34 [Q1]
Synergetic Effects of Mn and Si in the Interaction with Point Defects in bcc Fe , A. Bakaev, D. Terentyev, X. He, D. Van Neck , Journal of Nuclear Materials , 455 (1-3), 5-9 , 2014 , IF: 1.865 , 2/34 [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]
Dislocation mechanism of deuterium retention in tungsten under plasma implantation , V. Dubinko, D. Terentyev, P. Grigorev, A. Bakaev, G. Van Oost, F. Gao, D. Van Neck, E. Zhurkin , Journal of Physics: Condensed Matter , 26, 395001 , 2014 , IF: 2.346 , 20/67 [Q2]
Review of many-body central force potentials for tungsten , G. Bonny, D. Terentyev, A. Bakaev, P. Grigorev, D. Van Neck , Modelling and Simulation in Materials Science and Engineering , 22, 053001 , 2014 , IF: 2.167 , 77/259 [Q2]
Projector quantum Monte Carlo with matrix product states , S. Wouters, B. Verstichel, D. Van Neck, G. K.-L. Chan , Physical Review B , 90, 045104 , 2014 , IF: 3.736 , 14/67 [Q1]
Atomistic simulation of the interaction between mobile edge dislocations and radiation-induced defects in Fe-Ni-Cr austenitic alloys , A. Bakaev, D. Terentyev, P. Grigorev, E. Zhurkin , JOURNAL OF SURFACE INVESTIGATION-X-RAY SYNCHROTRON AND NEUTRON TECHNIQUES , 8 (2), 220-228 , 2014
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]
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]
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 , IF: 7.443 , 5/88 [Q1]
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Journal of Chemical Physics , 140, 241103 , 2014 , IF: 2.952 , 8/34 [Q1]
Carbon-vacancy interaction controls lattice damage recovery in Iron , D. Terentyev, K. Heinola, A. Bakaev, E. Zhurkin , Scripta Materialia , 86, 9-12 , 2014 , IF: 3.224 , 3/74 [Q1]
The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1 , E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers , Journal of Physical Chemistry B , 118 (33), 9871-9880 , 2014 , IF: 3.302 , 44/139 [Q2]
Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , Physical Chemistry Chemical Physics (PCCP) , 16 (32), 17196-17205 , 2014 , IF: 4.493 , 6/34 [Q1]
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , ChemCatChem , 6 (7), 1906-1918 , 2014 , IF: 4.556 , 31/139 [Q1]
Effect of carbon decoration on the absorption of < 100 > dislocation loops by dislocations in iron , D. Terentyev, A. Bakaev , Journal of Physics: Condensed Matter , 26 (16), 165402 , 2014 , IF: 2.346 , 20/67 [Q2]
Triazolinediones enabling ultrafast and reversible click chemistry for facile design of healable and reshapable polymers , S. Billiet, K. De Bruycker, F. Driessen, H. Goossens, V. Van Speybroeck, J. Winne, F. Du Prez , Nature Chemistry , 6 (9), 815-821 , 2014 , IF: 25.325 , 3/157 [Q1]
Dislocations mediate hydrogen retention in tungsten , D. Terentyev, V. Dubinko, A. Bakaev, Y. Zayachuk, W. Van Renterghem, P. Grigorev , Nuclear Fusion , 54 (4), 042004 , 2014 , IF: 3.062 , 4/31 [Q1]
Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic , K. Rijpstra, A. Van Yperen-De Deyne, J. Neuhausen, V. Van Speybroeck, S. Cottenier , Journal of Nuclear Materials , 450 (1–3), 287–291 , 2014 , IF: 1.865 , 2/34 [Q1]
Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal , K. Boguslawski, P. Tecmer, P.A. Limacher, P.A. Johnson, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Journal of Chemical Physics , 140 (21), 214114 , 2014 , IF: 2.952 , 8/34 [Q1]
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry , S. Wouters, W. Poelmans, P.W. Ayers, D. Van Neck , Computer Physics Communications , 185 (6), 1501-1514 , 2014 , IF: 3.112 , 1/54 [Q1]
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al) , P.G. Yot, Z. Boudene, J. Macia, D. Granier, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, T. Devic, C. Serre, G. Ferey, N. Stock, G. Maurin , Chemical Communications , 50, 9462-9464 , 2014 , IF: 6.834 , 20/157 [Q1]
Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals , P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck , Physical Chemistry Chemical Physics (PCCP) , 16 (11), 5061-5065 , 2014 , IF: 4.493 , 6/34 [Q1]
Efficient description of strongly correlated electrons with mean-field cost , K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Physical Review B , 89 (20), 201106 , 2014 , IF: 3.736 , 14/67 [Q1]
Assessing The Accuracy Of New Geminal-Based Approaches , P. Tecmer, K. Boguslawski, P.A. Johnson, P.A. Limacher, M. Chan, T. Verstraelen, P.W. Ayers , Journal of Physical Chemistry A , 118 (39), 9058–9068 , 2014 , IF: 2.693 , 10/34 [Q2]
Analytical characterization of NOTA-modified somatropins , N. Bracke, E. Wynendaele, M. D'Hondt, R. Haselberg, G.W. Somsen, E. Pauwels, C. Van de Wiele, B. De Spiegeleer , Journal of Pharmaceutical and Biomedical Analysis , 96, 1–9 , 2014 , IF: 2.979 , 16/74 [Q1]
Exact solution of the p(x) + ip(y) pairing Hamiltonian by deforming the pairing algebra , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , Physical Review B , 89, 155136 , 2014 , IF: 3.736 , 14/67 [Q1]
Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment , D.E.P. Vanpoucke , Journal of Physics: Condensed Matter , 26 (2014), 133001 , 2014 , IF: 2.346 , 20/67 [Q2]
Structural basis of the proinflammatory signaling complex mediated by TSLP , K. Verstraete, L. van Schie, L. Vyncke, Y. Bloch, J. Tavernier, E. Pauwels, F. Peelman, S.N. Savvides, A. Bronselaer , Nature Structural & Molecular Biology , 21 (2014), 375–382 , 2014 , IF: 13.309 , 7/289 [Q1]
The influence of orbital rotation on the energy of closed-shell wavefunctions , P.A. Limacher, T.D. Kim, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck , Molecular Physics , 112 (5-6), 853-862 , 2014 , IF: 1.720 , 18/34 [Q3]
Variational optimization of the 2DM: approaching three-index accuracy using extended cluster constraints , B. Verstichel, W. Poelmans, S. De Baerdemacker, S. Wouters, D. Van Neck , European Physical Journal B , 87(3), 59 , 2014 , IF: 1.345 , 44/67 [Q3]
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 102, 241-250 , 2014 , IF: 3.966 , 1/22 [Q1]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 2.952 , 8/34 [Q1]
Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis , L. Joos, I. Filot, S. Cottenier, E. Hensen, M. Waroquier, V. Van Speybroeck, R.A. van Santen , Journal of Physical Chemistry C , 118 (10), 5317–5327 , 2014 , IF: 4.772 , 32/259 [Q1]
Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate , Mi-Kyung Ji, D. Hertsen, D.-H. Yoon, H. Eum, H. Goossens, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, H.-J. Ha , Chemistry - An Asian Journal , 2014 (9), 1060-1067 , 2014 , IF: 4.587 , 26/157 [Q1]
Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states , N. Nakatani, S. Wouters, D. Van Neck, G. K.-L. Chan , Journal of Chemical Physics , 140 (2), 024108 , 2014 , IF: 2.952 , 8/34 [Q1]
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , Critical Reviews in Solid State and Materials Sciences , 39 (1), 1-24 , 2014 , IF: 6.450 , 24/259 [Q1]
Deuterium accumulation in tungsten under low-energy high-flux plasma exposure , P. Grigorev, V. Dubinko, D. Terentyev, A. Bakaev, E. Zhurkin , JOURNAL OF SURFACE INVESTIGATION-X-RAY SYNCHROTRON AND NEUTRON TECHNIQUES , 8 (2), 234–238 , 2014
Ab initio based thermal property predictions at a low cost: An error analysis , K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier , Physical Review B , 89, 014304 , 2014 , IF: 3.736 , 14/67, Q1
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]
Interaction of minor alloying elements of high-Cr ferritic steels with lattice defects: An ab initio study , A. Bakaev, D. Terentyev, G. Bonny, T.P.C. Klaver, P. Olsson, D. Van Neck , Journal of Nuclear Materials , 444 (1-3), 237-246 , 2014 , IF: 1.865 , 2/34 [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]
Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, I. Van Driessche, P. Bultinck , Journal of the American Ceramic Society , 97 (1), 258-266 , 2014 , IF: 2.610 , 3/26 [Q1]
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]
Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X , L. Joos, J.A. Swisher, B. Smit, A. Bruder , Langmuir , 29 (48), 14743-14747 , 2013 , IF: 4.384 , 31/251 [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]
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]
On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study , G. Bonny, D. Terentyev, A. Bakaev, E. Zhurkin, M. Hou, L. Malerba , Journal of Nuclear Materials , 442 (1-3), 282–291 , 2013 , IF: 2.016 , 2/33 [Q1]
Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene , Y-Y Liu, K. Leus, T. Bogaerts, K. Hemelsoet, E. Bruneel, V. Van Speybroeck, P. Van der Voort , ChemCatChem , 5 (12), 3657–3664 , 2013 , IF: 5.044 , 26/136 [Q1]
Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods , S. Wouters, N. Nakatani, D. Van Neck, G. K.-L. Chan , Physical Review B , 88, 075122 , 2013 , IF: 3.664 , 14/67 [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]
Molecular 7 dynamics simulation of the interaction of dislocations with radiation-induced defects in Fe-Ni-Cr austenitic alloys , A. Bakaev, D. Terentyev, E. Zhurkin, P. Grigorev , JOURNAL OF SURFACE INVESTIGATION-X-RAY SYNCHROTRON AND NEUTRON TECHNIQUES , 7 (2), 211-217 , 2013
Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation , B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 15 (40), 17354-17365 , 2013 , IF: 4.198 , 5/33 [Q1]
Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, F. Lynen, V. Van Speybroeck, P. Van der Voort , Chemical Communications , 2013 (49), 8021-8023 , 2013 , IF: 6.718 , 20/148 [Q1]
Ranking the stars: A refined Pareto approach to computational materials design , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , Physical Review Letters , 111 (7), 075501 , 2013 , IF: 7.728 , 6/77 [Q1]
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling , H. Goossens, S. Catak, M. Glassner, V. De La Rosa, B. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom , ACS Macro Letters , 2, 651-654 , 2013 , IF: 5.242 , 6/82 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 , IF: 5.696 , 22/148 [Q1]
First-principles study of possible shallow donors in ZnAl2 O4 spinel , H. Dixit, N. Tandon, S. Cottenier, R. Saniz, D. Lamoen, B. Partoens , Physical Review B , 87 (17), 174101 , 2013 , IF: 3.664 , 14/67 [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]
Interaction of a screw dislocation with Frank loops in Fe-10Ni-20Cr alloy , D. Terentyev, A. Bakaev , Journal of Nuclear Materials , 442 (1-3), 208-217 , 2013 , IF: 2.016 , 2/33 [Q1]
Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst , K. Leus, G. Vanhaelewyn, T. Bogaerts, Y-Y Liu, F. Esquivel, F. Callens, G.B. Marin, V. Van Speybroeck, H. Vrielinck, P. Van der Voort , Catalysis Today , 208, 97-105 , 2013 , IF: 3.309 , 15/133 [Q1]
Radiation-induced strengthening and absorption of dislocation loops in ferritic Fe-Cr alloys: the role of Cr segregation , D. Terentyev, A. Bakaev , Journal of Physics: Condensed Matter , 25 (26), 265702 , 2013 , IF: 2.223 , 22/67 [Q2]
On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy , G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.P.C. Klaver, D. Terentyev , Journal of Physics: Condensed Matter , 25 (31), 315401 , 2013 , IF: 2.223 , 22/67 [Q2]
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]
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study , Y-Y Liu, R. Decadt, T. Bogaerts, K. Hemelsoet, A.M. Kaczmarek, D. Poelman, M. Waroquier, V. Van Speybroeck, R. Van Deun, P. Van der Voort , Journal of Physical Chemistry C , 117 (21), 11302–11310 , 2013 , IF: 4.835 , 29/251 [Q1]
Origins of the Solvent Effect on the Propagation Kinetics of Acrylic Acid and Methacrylic Acid , I. Değirmenci, T. Furuncuoğlu, O. Karahan, V. Van Speybroeck, M. Waroquier, V. Aviyente , Journal of Polymer Science Part A: Polymer Chemistry , 51 (9), 2024–2034 , 2013 , IF: 3.245 , 14/84 [Q1]
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]
Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: a highly enantioselective and stable asymmetric epoxidation catalyst , J. De Decker, T. Bogaerts, I. Muylaert, S. Delahaye, F. Lynen, V. Van Speybroeck, A. Verberckmoes, P. Van der Voort , Materials Chemistry and Physics , 141 (2013), 967-972 , 2013 , IF: 2.129 , 70/251 [Q2]
On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 , A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit , Journal of Physical Chemistry C , 117, 11540-11554 , 2013 , IF: 4.835 , 29/251 [Q1]
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]
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]
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]
Human IL-34 and CSF-1 Establish Structurally Similar Extracellular Assemblies with Their Common Hematopoietic Receptor , J. Felix, J. Elegheert, I. Gutsche, A. Shkumatov, Y. Wen, N. Bracke, E. Pannecoucke, I. Vandenberghe, B. Devreese, D.I. Svergun, E. Pauwels, B. Vergauwen, S.N. Savvides , Structure , 21 (4), 528-539 , 2013 , IF: 6.794 , 31/291 [Q1]
The sharp-G N-representability condition , P.A. Johnson, P.W. Ayers, B. Verstichel, D. Van Neck, H. van Aggelen , Computational and Theoretical Chemistry , 1003 (2013), 32-36 , 2013 , IF: 1.368 , 96/136 [Q3]
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals , P.A. Limacher, P.W. Ayers, S. De Baerdemacker, D. Van Neck, P. Bultinck , Journal of Chemical Theory and Computation (JCTC) , 9 (3), 1394-1401 , 2013 , IF: 5.310 , 3/33 [Q1]
Structural specificity of alkoxy radical formation in crystalline carbohydrates , S.G. Aalbergsjø, E. Pauwels, H. De Cooman, E.O. Hole, E. Sagstuen , Physical Chemistry Chemical Physics (PCCP) , 15(24), 9615-9619 , 2013 , IF: 4.198 , 5/33 [Q1]
Perturbations on the superconducting state of metallic nanoparticles: influence of geometry and impurities , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , The European Physical Journal D , 67 (2013), 14 , 2013
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]
Interaction of dislocations with Frank loops in Fe–Ni alloys and pure Ni: An MD study , D. Terentyev, A. Bakaev, Y. Osetsky , Journal of Nuclear Materials , 442 (1–3), S628–S632 , 2013 , IF: 2.016 , 2/33 [Q1]
The NEGATOR as a Basic Building Block for Quantum Circuits , A. De Vos (Alexis), S. De Baerdemacker , Open Systems & Information Dynamics , 20 (1), 1350004 , 2013 , IF: 0.808 , 112/250 [Q2]
Energetics of radiation defects in Fe-based austenitic alloys: Atomic scale study , A. Bakaev, D. Terentyev, X. He, E. Zhurkin , Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 303, 33–36 , 2013 , IF: 1.186 , 12/33 [Q2]
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]
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols , M. Ide, M. El-Roz, E. De Canck, A. Vicente, T. Planckaert, T. Bogaerts, I. Van Driessche, F. Lynen, V. Van Speybroeck, F. Thibault-Starzyk, P. Van der Voort , Physical Chemistry Chemical Physics (PCCP) , 15, 642-650 , 2013 , IF: 4.198 , 5/33 [Q1]
Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices , H. van Aggelen, B. Verstichel, G. Acke, M. Degroote, P. Bultinck, P.W. Ayers, D. Van Neck , Computational and Theoretical Chemistry , 1003 (2013), 50-54 , 2013 , IF: 1.368 , 96/136 [Q4]
Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity , B. Verstichel, H. van Aggelen, W. Poelmans, S. Wouters, D. Van Neck , Computational and Theoretical Chemistry , 1003 (2013), 12-21 , 2013 , IF: 1.368 , 96/136 [Q3]
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]
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]
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow , L. Van der Schueren, T. De Meyer, I. Steyaert, O. Ceylan, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Carbohydrate Polymers , 91 (1), 284-293 , 2013 , IF: 3.916 , 4/71 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1]
A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals , P.A. Johnson, P.W. Ayers, P.A. Limacher, S. De Baerdemacker, D. Van Neck, P. Bultinck , Computational and Theoretical Chemistry , 1003 (2013), 101-113 , 2013 , IF: 1.368 , 96/136 [Q3]

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]
Direct observation of substitutional Ga after ion implantation in Ge by means of extended x-ray absorption fine structure , S. Decoster, B. Johannessen, C.J. Glover, S. Cottenier, T. Bierschenk, H. Salama, F. Kremer, K. Temst, A. Vantomme, M.C. Ridgway , Applied Physics Letters , 101 (26), 261904 , 2012 , IF: 3.794 , 19/127 [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]
Tuning of CeO2 buffer layers for coated superconductors through doping , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , Applied Surface Science , 260, 32-35 , 2012 , IF: 2.112 , 2/17 [Q1]
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]
On the thermal stability of vacancy–carbon complexes in alpha iron , D. Terentyev, G. Bonny, A. Bakaev, D. Van Neck , Journal of Physics: Condensed Matter , 24, 385401 , 2012 , IF: 2.355 , 20/68 [Q2]
Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid , S. Heylen, L. Joos, V. Van Speybroeck, C. Kirschhock, J.A. Martens , Angewandte Chemie int. Ed. , 51 (44), 11010-11013 , 2012 , IF: 13.734 , 7/152 [Q1]
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]
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining , A. Ghysels, B.T. Miller, F.C. Pickard III, B.R. Brooks , Journal of Computational Chemistry , 33(28), 2250–2275 , 2012 , IF: 3.835 , 34/152 [Q1]
Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts , J. Van der Mynsbrugge, M. Visur, U. Olsbye, P. Beato, M. Bjørgen, V. Van Speybroeck, S. Svelle , Journal of Catalysis , 292, 201-212 , 2012 , IF: 5.787 , 5/133 [Q1]
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]
Classical toy models for the monopole shift and the quadrupole shift , K. Rose, S. Cottenier , Physical Chemistry Chemical Physics (PCCP) , 2012 (14) 11308-11317 , 2012 , IF: 3.829 , 6/34 [Q1]
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method , A. Cedillo, D. Van Neck, P. Bultinck , Theoretical Chemistry Accounts , 131(6), 1227 , 2012 , IF: 2.233 , 62/134 [Q2]
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]
Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach , T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck , Chemistry - A European Journal , 18 (26), 8120-8129 , 2012 , IF: 5.831 , 21/152 [Q1]
Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions , B. Verstichel, H. van Aggelen, W. Poelmans, D. Van Neck , Physical Review Letters , 108 (21), 213001 , 2012 , IF: 7.943 , 5/83 [Q1]
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]
Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3) , Y-Y Liu, K. Leus, M. Grzywa, D. Weinberger, K. Strubbe, H. Vrielinck, R. Van Deun, D. Volkmer, V. Van Speybroeck, P. Van der Voort , European Journal of Inorganic Chemistry , (16) 2819 - 2827 , 2012 , IF: 3.344 , 11/55 [Q2]
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations , S. Wouters, P.A. Limacher, D. Van Neck, P.W. Ayers , Journal of Chemical Physics , 136, 134110 , 2012 , IF: 3.164 , 8/34 [Q1]
Is the 7/2− 1 isomeric state of 43S spherical? , R. Chevrier, J.M. Daugas, L. Gaudefroy, Y. Ichikawa, H. Ueno, M. Hass, H. Haas, S. Cottenier, N. Aoi, K. Asahi, D.L. Balabanski, N. Fukuda, T. Furukawa, G. Georgiev, H. Hayashi, H. Iijima, N. Inabe, T. Inoue, M. Ishihara, Y. Ishii, D. Kameda, T. Kubo, T. Nanao, G. Neyens, T. Ohnishi, M.M. Rajabali, K. Suzuki, H. Takeda, M. Tsuchiya, N. Vermeulen, H. Watanabe, A. Yoshimi , Physical Review Letters , 108 (16), 162501 , 2012 , IF: 7.943 , 5/83 [Q1]
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics , B. Dogan, S. Catak, V. Van Speybroeck, M. Waroquier, V. Aviyente , Polymer , 53 (15), 3211-3219 , 2012 , IF: 3.379 , 15/83 [Q1]
Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential , H. Dixit, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens , Journal of Physics: Condensed Matter , 24 (20), 205503 , 2012 , IF: 2.355 , 20/68 [Q2]
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]
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]
Lattice position and thermal stability of diluted As in Ge , S. Decoster, U. Wahl, S. Cottenier, J.G. Correia, T. Mendonça, L.M. Amorim, L.M.C. Pereira, A. Vantomme , Journal of Applied Physics , 111, 053528 , 2012 , IF: 2.210 , 31/127 [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]
In vitro metabolic stability of iodinated obestatin peptides , B. De Spiegeleer, S. Van Dorpe, V. Vergote, E. Wynendaele, E. Pauwels, C. Van de Wiele, J.E. Garcıa-Ramos, J.C. Solis-Sainz , Peptides , 33 (2), 272-278 , 2012 , IF: 2.522 , 110/206 [Q2]
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]
Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds , S.K. Burger, M. Lacasse, T. Verstraelen, J.A. Drewry, P.T. Gunning, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 554-562 , 2012 , IF: 5.309 , 3/34 [Q1]
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow , L. Van der Schueren, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Dyes and Pigments , 94 (3), 443-451 , 2012 , IF: 3.532 , 1/22 [Q1]
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]
Considerations on describing non-singlet spin states in variational second order density matrix methods , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers , Journal of Chemical Physics , 136, 014110 , 2012 , IF: 3.164 , 8/34 [Q1]
Accuracy of the Faddeev random phase approximation for light atoms , C. Barbieri, D. Van Neck, M. Degroote , Physical Review A , 85 (1) 012501 , 2012 , IF: 3.042 , 7/79 [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]
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]
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]
Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods , P. Bultinck, D. Van Neck, G. Acke, P.W. Ayers , Physical Chemistry Chemical Physics (PCCP) , 14, 2408-2416 , 2012 , IF: 3.829 , 6/34 [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]

2011

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations , J.M. Winne, S. Catak, M. Waroquier, V. Van Speybroeck , Angewandte Chemie int. Ed. , 50 (50) 11990–11993 , 2011 , IF: 13.455 , 7/152 [Q1]
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]
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]
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]
Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy , G. Bonny, D. Terentyev, R. C. Pasianot, S. Poncé, A. Bakaev , Modelling and Simulation in Materials Science and Engineering , 19 (8), 085008 , 2011 , IF: 2.298
Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study , T. Furuncuoğlu, I. Değirmenci, V. Aviyente, C. Atilgan, B. De Sterck, V. Van Speybroeck, M. Waroquier , Polymer , 52 (24), 5503 - 5512 , 2011 , IF: 3.438 , 14/78 [Q1]
Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study , H. Goossens, K. Vervisch, S. Catak, S. Stankovic, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Journal of Organic Chemistry , 76 (21), 8698-8709 , 2011 , IF: 4.450 , 9/56 [Q1]
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]
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]
Variational density matrix optimization using semidefinite programming , B. Verstichel, H. van Aggelen, D. Van Neck, P.W. Ayers, P. Bultinck , Computer Physics Communications , 182 (9), 2025-2028 , 2011 , IF: 3.268 , 2/55 [Q1]
Faddeev random phase approximation for molecules , M. Degroote, D. Van Neck, C. Barbieri , Computer Physics Communications , 182 (9) 1995-1998 , 2011 , IF: 3.268 , 2/55 [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]
Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Physical Review B , 84, 054110 , 2011 , IF: 3.691 , 13/69 [Q1]
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , Chemistry - A European Journal , 17(3) 9083–9093 , 2011 , IF: 5.925 , 18/152 [Q1]
Hyperfine field and hyperfine anomalies of copper impurities in iron , V.V. Golovko, F. Wauters, S. Cottenier, M. Breitenfeldt, V. De Leebeeck, S. Roccia, G. Soti, M. Tandecki, E. Traykov, S. Van Gorp, D. Zakoucky, N. Severijns , Physical Review C , 84, 014323 , 2011 , IF: 3.308 , 5/21 [Q1]
Catalytic and molecular separation properties of Zeogrids and Zeotiles , J.A. Martens, J.W. Thybaut, J.F.M. Denayer, S. Pulinthanathu Sree, A. Aerts, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, A. Buekenhoudt, I. Vankelecom, W. Buijs, J. Persoons, G.V. Baron, S. Bals, G. Van Tendeloo, G.B. Marin, P.A. Jacobs, C. Kirschhock , Catalysis Today , 168, 17-27 , 2011 , IF: 3.407 , 12/133 [Q1]
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 , H. Dixit, N. Tandon, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens, V. Van Speybroeck, M. Waroquier , New Journal of Physics , 13, 063002 , 2011 , IF: 4.177 , 8/84 [Q1]
A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix , B. Verstichel, H. van Aggelen, D. Van Neck, P. Bultinck, S. De Baerdemacker , Computer Physics Communications , 182 (6), 1235-1244 , 2011 , IF: 3.268 , 2/55 [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]
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]
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]
Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone , K. Stevens, D.D. Claeys, S. Catak, S. Figaroli, M. Hocek, J.M. Tromp, S. Schürch, V. Van Speybroeck, A. Madder , Chemistry - A European Journal , 17 (25), 6940-6953 , 2011 , IF: 5.925 , 18/152 [Q1]
Faddeev random-phase approximation for molecules , M. Degroote, D. Van Neck, C. Barbieri , Physical Review A , 83, 042517 , 2011 , IF: 2.878 , 8/77 [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]
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]
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]
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]
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss , D. Ghillemijn, P. Bultinck, D. Van Neck, P.W. Ayers , Journal of Computational Chemistry , 32, 1561-1567 , 2011 , IF: 4.583 , 25/152 [Q1]
Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers, D.L. Cooper , Journal of Chemical Physics , 134, 054115 , 2011 , IF: 3.333 , 7/32 [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]
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]
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]
First principle kinetic studies of zeolite-catalyzed methylation reactions , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, V. Van Speybroeck , ChemCatChem , 3 (1), 208-212 , 2011 , IF: 5.207 , 24/134 [Q2]
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]
Segregation of Cr at tilt grain boundaries in Fe-Cr alloys: A Metropolis Monte Carlo study , D. Terentyev, X. He, E. Zhurkin, A. Bakaev , Journal of Nuclear Materials , 408, 161–170 , 2011 , IF: 2.052

2010

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]
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]
Nonlocal extension of the dispersive optical model to describe data below the Fermi energy , W.H. Dickhoff, D. Van Neck, S.J. Waldecker, R.J. Charity, L.G. Sobotka , Physical Review C , 82, 054306 , 2010 , IF: 3.416 , 3/21 [Q1]
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]
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]
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]
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]
The calculation of thermodynamic properties of molecules , V. Van Speybroeck, R. Gani, R.J. Meier , Chemical Society Reviews , 39, 1764-1779 , 2010 , IF: 26.585 , 2/147 [Q1]
Lattice location study of ion implanted Sn and Sn-related defects in Ge , S. Decoster, S. Cottenier, U. Wahl, J.G. Correia, A. Vantomme , Physical Review B , 81, 155204 , 2010 , IF: 3.774 , 13/68 [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]
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]
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]
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]
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]
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]
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]
Dosimetric characteristics of different types of saccharides: An EPR and UV spectrometric study , Y. Karakirova, N.D. Yordanov, H. De Cooman, H. Vrielinck, F. Callens , Radiation Physics and Chemistry , 79 (5), 654-659 , 2010 , IF: 1.132 , 94/127 [Q3]
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]
Electron penetration into the nucleus and its effect on the quadrupole interaction , K. Koch, K. Koepernik, D. Van Neck, H. Rosner, S. Cottenier , Physical Review A , 81, 032507 , 2010 , IF: 2.861 , 9/78 [Q1]
Diluted manganese on the bond-centered site in germanium , S. Decoster, S. Cottenier, U. Wahl, J.G. Correia, L.M.C. Pereira, C. Lacasta, M.R. Da Silva, A. Vantomme , Applied Physics Letters , 97, 151914 , 2010 , IF: 3.820 , 15/118 [Q1]
Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior , B. Verstichel, H. van Aggelen, D. Van Neck, P.W. Ayers, P. Bultinck , Journal of Chemical Physics , 132, 114113 , 2010 , IF: 2.920 , 7/33 [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]
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]
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]
A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols , B. Dedeoglu, S. Catak, K.N. Houk, V. Aviyente , ChemCatChem , 2 (9), 1122-1129 , 2010 , IF: 3.345 , 36/127 [Q2]
Dynamic lattice distortions in Sr2RuO4: microscopic studies by perturbed angular correlation spectroscopy and ab initio calculations , S.N. Mishra, M. Rots, S. Cottenier , Journal of Physics: Condensed Matter , 22, 385602 , 2010 , IF: 2.332 , 18/68 [Q2]
Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers, D.L. Cooper , Journal of Chemical Physics , 132, 114112 , 2010 , IF: 2.920 , 7/33 [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]
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]

2009

Early-Stage Evolution of the EPR Spectrum of Crystalline Sucrose at Room Temperature after High-Dose X Irradiation , H. Vrielinck, H. De Cooman, Y. Karakirova, N.D. Yordanov, F. Callens , Radiation Research , 172 (2), 226-233 , 2009 , IF: 2.948
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]
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]
Ab-initio Green's Functions Calculations of Atoms , C. Barbieri, D. Van Neck , AIP Conference Proceedings , 1120, 104-108 , 2009
Determination of the g Tensors for the Dominant Stable Radicals in X-Irradiated β-d-Fructose Single Crystals , M.A. Tarpan, H. Vrielinck, H. De Cooman, F. Callens , Journal of Physical Chemistry A , 113 (28), 7994-8000 , 2009 , IF: 2.899
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]
Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms , H. van Aggelen, P. Bultinck, B. Verstichel, D. Van Neck, P.W. Ayers , Physical Chemistry Chemical Physics (PCCP) , 11 (27), 5558-5560 , 2009 , IF: 4.116
Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited , D. Vanfleteren, D. Van Neck, P.W. Ayers, R.C. Morrison, P. Bultinck , Journal of Chemical Physics , 130 (19), 194104 , 2009 , IF: 3.093
Spin-density wave in Cr: Nesting versus low-lying thermal excitations , V. Vanhoof, M. Rots, S. Cottenier , Physical Review B , 80 (18), 184420 , 2009 , IF: 3.475
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes , P. Bultinck, D.L. Cooper, D. Van Neck , Physical Chemistry Chemical Physics (PCCP) , 11 (18), 3424-3429 , 2009 , IF: 4.116
Molecular dynamics study of the silica–water–SDA interactions , B.M. Szyja, A.P.J. Jansen, T. Verstraelen, R.A. van Santen , Physical Chemistry Chemical Physics (PCCP) , 11 (35), 7605-7610 , 2009 , IF: 4.116 , [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]
Transition Metal Impurities on the Bond-Centered Site in Germanium , S. Decoster, S. Cottenier, B. De Vries, H. Emmerich, U. Wahl, J.G. Correia, A. Vantomme , Physical Review Letters , 102 (6), 065502 , 2009 , IF: 7.320
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]
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , A. Ghysels, V. Van Speybroeck, E. Pauwels, D. Van Neck, B.R. Brooks, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 5 (5), 1203-1215 , 2009 , IF: 4.804 , 2/33 [Q1]
The 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]
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
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
Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation , B. De Witte, H. Van Langenhove, K. Hemelsoet, K. Demeestere, P. De Wispelaere, V. Van Speybroeck, J. Dewulf , Chemosphere , 76 (5), 683-689 , 2009 , IF: 3.253 , 22/178 [Q1]
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Physical Chemistry Chemical Physics (PCCP) , 11 (26), 5222-5226 , 2009 , IF: 4.116 , 3/33 [Q1]
The magnetization of γ′-Fe4N: theory vs. experiment , E.L. Peltzery y Blanca, J. Desimoni, N.E. Christensen, H. Emmerich, S. Cottenier , Physica Status Solidi (b) - Basic Solid State Physics , 246 (5), 909-928 , 2009 , IF: 1.150
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]
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]
Early stages of α-α′ phase separation in Fe-Cr alloys: An atomistic study , G. Bonny, D. Terentyev, L. Malerba, D. Van Neck , Physical Review B , 79 (10), 104207 , 2009 , IF: 3.475
Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon , B. Verstichel, H. van Aggelen, D. Van Neck, P.W. Ayers, P. Bultinck , Physical Review A , 80 (3), 032508 , 2009 , IF: 2.866
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
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]

2008

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
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]
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
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]
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
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
Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit , H. Lee Woodcock III, W. Zheng, A. Ghysels, Y. Shao, J. Kong, B.R. Brooks , Journal of Chemical Physics , 129 (21), 214109 , 2008 , IF: 3.149
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
The Formation of trans-Fused Macrocycles from N3,N3′-Polymethylenebis(hydantoins) by Ring-Closing Metathesis , D.D. Claeys, C.V. Stevens, N. Dieltiens , European Journal of Organic Chemistry , (1), 171–179 , 2008
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
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
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

2007

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
Global DFT-Based Reactivity Indicators:  An Assessment of Theoretical Procedures in Zeolite Catalysis , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry C , 111 (7), 3028-3037 , 2007 , IF: -.----
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals , B. Pinter, F. De Proft, V. Van Speybroeck, K. Hemelsoet, M. Waroquier, E. Chamorro, T. Veszpremi, P. Geerlings , Journal of Organic Chemistry , 72 (2), 348-356 , 2007 , IF: 3.959
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis:  An Overview of Theoretical Contributions , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Industrial & Engineering Chemistry Research , 46 (26), 8832-8838 , 2007 , IF: 1.749
Exploiting the regioselectivity of pyroglutamate alkylations for the synthesis of 6-azabicyclo[3.2.1]octanes and 4-azabicyclo[3.3.0]octanes , K.G.R. Masschelein, C.V. Stevens, N. Dieltiens, D.D. Claeys , Tetrahedron , 63 (22), 4712–4724 , 2007
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
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
Ab Initio Study of Free-Radical Polymerization:  Defect Structures in Poly(vinyl chloride) , K. Van Cauter, B. Van den Bossche, V. Van Speybroeck, M. Waroquier , Macromolecules , 40 (4), 1321-1331 , 2007 , IF: 4.802
Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position:  Puckering Potential and Thermodynamic Properties , P. Vansteenkiste, V. Van Speybroeck, G. Verniest, N. De Kimpe, M. Waroquier , Journal of Physical Chemistry A , 111 (14), 2797-2803 , 2007 , IF: 2.918
Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates:  Structure−Reactivity Relationship , I. Değirmenci, D. Avci, V. Aviyente, K. Van Cauter, V. Van Speybroeck, G.B. Marin, M. Waroquier , Macromolecules , 40 (26), 9590–9602 , 2007 , IF: 4.802
EPR and ENDOR analysis of Fe3+ impurity centers in fluoroelpasolite lattices , F. Loncke, H. De Cooman, N.M. Khaidukov, H. Vrielinck, E. Goovaerts, P. Matthys, F. Callens , Physical Chemistry Chemical Physics (PCCP) , 9 (39), 5320-5329 , 2007
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

2006

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
Synthesis of N(3),N‘(3)-Polymethylene-bis-hydantoins and Their Macrocyclic Derivatives , N. Dieltiens, D.D. Claeys, C.V. Stevens , Journal of Organic Chemistry , 71(10), 3863–3868 , 2006
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization , D. Lesthaeghe, G. Delcour, V. Van Speybroeck, G.B. Marin, M. Waroquier , Microporous and Mesoporous Materials , 96 (1-3), 350-356 , 2006 , IF: 2.796
Ab initio 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
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene , K. Hemelsoet, D. Moran, V. Van Speybroeck, M. Waroquier, L. Radom , Journal of Physical Chemistry A , 110 (28), 8942-8951 , 2006 , IF: 3.047
Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation , V. Van Speybroeck, K. Moonen, K. Hemelsoet, C.V. Stevens, M. Waroquier , JACS (Journal of the American Chemical Society) , 128 (26), 8468-8478 , 2006 , IF: 7.696
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
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
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
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
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
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
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
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
The Pyroglutamate Hydantoin Rearrangement , N. Dieltiens, D.D. Claeys, V.V. Zhdankin, V.N. Nemykin, B. Allaert, F. Verpoort, C.V. Stevens , European Journal of Organic Chemistry , 2006 (11), 2649–2660 , 2006
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
Role of mean free path in spatial phase correlation and nodal screening , B. A. van Tiggelen, D. Anache, A. Ghysels , EPL (Europhysics letters) , 74 (6), 999-1005 , 2006
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
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
Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach , E. Pauwels, V. Van Speybroeck, M. Waroquier , Journal of Physical Chemistry A , 110 (14) , 6504-6513 , 2006 , IF: 3.047
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier , Journal of Physical Chemistry B , 110 (16), 8204–8212 , 2006 , IF: 4.115
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
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
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
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
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
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
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

2005

Synthesis of 1,3-dioxo-hexahydropyrido[1,2-c][1,3]diazepine carboxylates, a new bicyclic skeleton formed by ring expansion–RCM methodology , N. Dieltiens, D.D. Claeys, B. Allaert, F. Verpoort, C.V. Stevens , Chemical Communications , (35), 4477 , 2005
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
The nuclear symmetry energy , A.E.L. Dieperink, D. Van Neck , Journal of Physics: Conference series , 20(1),160-164 , 2005
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
Straightforward Ring Expansion of Pyroglutamates to Perhydro-1,3-diazepine-2,4-diones , C.V. Stevens, N. Dieltiens, D.D. Claeys , Organic Letters , 7 (6), 1117–1119 , 2005
Spectral functions in an exactly solvable self-bound A-body system , D. Van Neck, S. Rombouts, S. Verdonck , Physical Review C , 72 (5), 054318 , 2005 , IF: 3.610
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
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

2004

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
Reactivity and aromaticity of polyaromatics in radical cyclization reactions , V. Van Speybroeck, K. Hemelsoet, M. Waroquier, G.B. Marin , International Journal of Quantum Chemistry , 96(6), 568-576 , 2004 , IF: 1.392

2003

Ab Initio 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
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 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
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
A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations , V. Van Speybroeck, R.J. Meier , Chemical Society Reviews , 32 (3), 151-157 , 2003 , IF: 9.569

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
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
Maximum occupation number for composite boson states , S. Rombouts, D. Van Neck, K. Peirs, L. Pollet , Modern Physics Letters A (MPLA) , 17 (29), 1899-1907 , 2002
Ab Initio Studies of Thermal Syn-Elimination Reactions in Carbonates:  Effect of Structure on Reactivity , V. Van Speybroeck, Y. Martele, E. Schacht, M. Waroquier , Journal of Physical Chemistry A , 106 (51), 12370–12375 , 2002 , IF: 2.765
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
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: --.---
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

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

1974