A1 publications

Submitted / In revision / In press

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66, C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck, ChemPhysChem, Submitted, 2017, IF:3.075, Q1
Methanol-to-Propylene: structure performance descriptors and the long-overlooked role of Lewis acidity, I. Yarulina, S. Bailleul, K. De Wispelaere, J. Goetze, M. Radersma, E. Abou-Hamad, I. Vollmer, M. Goesten, B. Mezari, E.J.M. Hensen, J. S. Martínez-Espín, S. Mitchell, J. Perez-Ramirez, U. Olsbye, B.M. Weckhuysen, V. Van Speybroeck, F. Kapteijn, J. Gascon, Nature Chemistry, Submitted, 2017, IF:25.870, 4/166 [Q1]
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields, S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry C, Submitted, 2017, IF:4.536, 43/275 [Q1]
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:5.317, 29/166 [Q1]
Reactivity of 3-oxo-β-lactams with respect to primary amines - an experimental and computational approach, N. Piens, H. Goossens, D. Hertsen, S. Deketelaere, L. Crul, L. Demeurisse, J. De Moor, E. Van den Broeck, K. Mollet, K. Van Hecke, V. Van Speybroeck, M. D'Hooghe, Chemistry - A European Journal, In press, 2017, IF:5.317, 29/166 [Q1]

Published online

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance, G. Wang, K. Leus, K. Hendrickx, J. Wieme, H. Depauw, Y-Y Liu, V. Van Speybroeck, P. Van der Voort, Dalton Transactions, Published online, 2017, IF: 4.029, 7/46 [Q1]

2017

Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111), M. Ali, Z.Y. Ni, S. Cottenier, Y. Liu, X.D. Pi, D.R. Yang, Journal of Materials Science & Technology, 33 (7), 751-757, 2017, IF: 2.764, 7/74 [Q1]
Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl3 or Fe4Al13 and Fe2Al5 or Fe2Al5+x, A. Van Alboom, B. Lemmens, B. Breitbach, E. De Grave, S. Cottenier, K. Verbeken, Surface & Coating Technologies, 324, 419-428, 2017, IF: 2.589, 4/19 [Q1]
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM, S. Rabi, A.H.G. Patel, S.K. Burger, T. Verstraelen, P.W. Ayers, Structural Chemistry, 28 (5), 1501-1511, 2017, IF: 1.582, 94/166 [Q3]
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, 131, 21-30, 2017, IF: 2.714, 8/74 [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, 82 (19), 10092–10109, 2017, IF: 4.849, 8/59 [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: 3.836, 18/67 [Q2]
Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3, S.M. Alay-e-Abbas, S. Nazir, S. Cottenier, A. Shaukat, Scientific Reports, 7, 8439, 2017, IF: 4.259, 10/64 [Q1]
Position-Dependent Di ff usion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes, A. Ghysels, R.M. Venable, R.W. Pastor, G. Hummer, Journal of Chemical Theory and Computation (JCTC), 13 (6), 2962-2976, 2017, IF: 5.245, 28/146 [Q1]
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, 352, 401-414, 2017, IF: 6.844, 5/135 [Q1]
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, 23 (47), 11286-11293, 2017, IF: 5.317, 29/166 [Q1]
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, 7, 5773–5780, 2017, IF: 10.614, 11/145 [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, 2/166 [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, 29 (11), 4719-4727, 2017, IF: 9.466, 15/275 [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, 9 (12), 2203-2210, 2017, IF: 4.803, 29/145 [Q1]
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: 8.867, 4/92 [Q1]
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane, J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye, Journal of Catalysis, 349, 136-148, 2017, IF: 6.844, 5/135 [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]
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: 8.668, 17/166 [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: 9.466, 15/275 [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: 10.614, 11/145 [Q1]
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: 4.123, 6/35 [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: 7.226, 22/166 [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: 1.271, 13/33 [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: 1.890, 86/145 [Q3]
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: 2.799, 62/145 [Q2]
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: 4.849, 8/59 [Q1]
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen, Journal of Chemical Theory and Computation (JCTC), 13 (1), 161–179, 2017, IF: 5.245, 4/35 [Q1]
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5, P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 345, 53-69, 2017, IF: 6.844, 5/135 [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]
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]
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
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]
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]
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
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]
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]
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]
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]
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]
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]
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]
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]
Systematic study of the chemical and hydrothermal stability of selected "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]
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]
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K, J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 340, 227 - 235, 2016, IF: 7.354, 4/135 [Q1]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development, T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers, Journal of Chemical Theory and Computation (JCTC), 12(8), 3894-3912, 2016, IF: 5.301, 5/35 [Q1]
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]
Reproducibility in density functional theory calculations of solids, K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier, Science, 351 (6280), 1415-aad3000-7, 2016, IF: 34.661, 2/63 [Q1]
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions, K. De Wispelaere, S. Bailleul, V. Van Speybroeck, Catalysis Science & Technology, 6, 2686 – 2705, 2016, IF: 5.287, 28/144 [Q1]
Ab initio study of the trapping of polonium on noble metals, K. Rijpstra, A. Van Yperen-De Deyne, E. A. Maugeri, J. Neuhausen, M. Waroquier, V. Van Speybroeck, S. Cottenier, Journal of Nuclear Materials, 472, 35-42, 2016, IF: 2.199, 2/32 [Q1]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]

2015

PPV Polymerization via the Gilch Route: Diradical Character of Monomers, J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak, Chemistry - A European Journal, 21, 19176-19185, 2015, IF: 5.771, 24/163 [Q1]
A comparison of barostats for the mechanical characterization of metal-organic frameworks, S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 11 (12), 5583-5597, 2015, IF: 5.301, 5/35 [Q1]
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]
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks, J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 331, 1-12, 2015, IF: 7.354, 4/135 [Q1]
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster, B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos, Angewandte Chemie int. Ed., 127, 14118 –14123, 2015, IF: 11.709, 11/163 [Q1]
Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study, K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet, Inorganic Chemistry, 54, 22, 10701-10710, 2015, IF: 4.820, 4/46 [Q1]
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites, A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck, Journal of Physical Chemistry C, 119, 41, 23721-23734, 2015, IF: 4.509, 38/271 [Q1]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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
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]
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]
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]
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]
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization, M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck, Journal of Catalysis, 305, 118-129, 2013, IF: 6.073, 4/133 [Q1]
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling, H. Goossens, S. Catak, M. Glassner, V. De La Rosa, B. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom, ACS Macro Letters, 2, 651-654, 2013, IF: 5.242, 6/82 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions, J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Chemistry - A European Journal, 19 (35), 11568-11576, 2013, IF: 5.696, 22/148 [Q1]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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
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]
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]
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]
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols, M. Ide, M. El-Roz, E. De Canck, A. Vicente, T. Planckaert, T. Bogaerts, I. Van Driessche, F. Lynen, V. Van Speybroeck, F. Thibault-Starzyk, P. Van der Voort, Physical Chemistry Chemical Physics (PCCP), 15, 642-650, 2013, IF: 4.198, 5/33 [Q1]
Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity, K. Mollet, H. Goossens, N. Piens, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, Chemistry - A European Journal, 19 (10), 3383-3396, 2013, IF: 5.696, 22/148 [Q1]
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]
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]
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]
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow, L. Van der Schueren, T. De Meyer, I. Steyaert, O. Ceylan, K. Hemelsoet, V. Van Speybroeck, K. De Clerck, Carbohydrate Polymers, 91 (1), 284-293, 2013, IF: 3.916, 4/71 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields, A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens, European Journal of Organic Chemistry, 2013 (6), 1058-1067, 2013, IF: 3.154, 14/58 [Q1]

2012

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]
Design of zeolite by inverse sigma transformation, E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens, Nature Materials, 11 (12), 1059-1064, 2012, IF: 35.749, 1/239 [Q1]
Tuning of CeO2 buffer layers for coated superconductors through doping, D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche, Applied Surface Science, 260, 32-35, 2012, IF: 2.112, 2/17 [Q1]
Synthesis, characterization and sorption properties of NH2-MIL-47, K. Leus, S. Couck, M. Vandichel, G. Vanhaelewyn, Y-Y Liu, G.B. Marin, I. Van Driessche, D. Depla, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort, Physical Chemistry Chemical Physics (PCCP), 14, 15562–15570, 2012, IF: 3.829, 6/34 [Q1]
Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds, A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente, Chemistry - A European Journal, 18 (40), 12725-12732, 2012, IF: 5.831, 21/152 [Q1]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene, K. Leus, M. Vandichel, Y-Y Liu, I. Muylaert, J. Musschoot, H. Vrielinck, F. Callens, G.B. Marin, C. Detavernier, Y.Z. Khimyak, M. Waroquier, V. Van Speybroeck, P. Van der Voort, Journal of Catalysis, 285 (1) 196-207, 2012, IF: 5.787, 5/133 [Q1]
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models, T. Verstraelen, S.V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K. Smirnov, Journal of Physical Chemistry C, 116 (1), 490–504, 2012, IF: 4.814, 26/239 [Q1]
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]
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]
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]

2011

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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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
First principle kinetic studies of zeolite-catalyzed methylation reactions, V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier, JACS (Journal of the American Chemical Society), 133 (4), 888–899, 2011, IF: 9.907 , 11/152 [Q1]

2010

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]
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]
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]
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]
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]
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]
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]
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]

2009

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]
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 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
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
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]
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]
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]

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
A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment, D.M. McCann, D. Lesthaeghe, P.W. Kletnieks, D.R. Guenther, M.J. Hayman, V. Van Speybroeck, M. Waroquier, J.F. Haw, Angewandte Chemie int. Ed., 47 (28), 5179-5182, 2008, IF: 10.879
Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals, M.A. Tarpan, E. Sagstuen, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens, Journal of Physical Chemistry A, 112 (17) , 3898-3905, 2008
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
Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines, S. Mangelinckx, V. Van Speybroeck, P. Vansteenkiste, M. Waroquier, N. De Kimpe, Journal of Organic Chemistry, 73 (14) 5481-5488, 2008, IF: 3.952
Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters, H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, F. Callens, M. Waroquier, Journal of Physical Chemistry A, 112 (24), 7298-7307, 2008
MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, A. Ghysels, C. Kirschhock, J.A. Martens, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry C, 112 (25), 9186-9191, 2008, IF: 3.396, [Q1]
Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study, H. De Cooman, E. Pauwels, H. Vrielinck, A. Dimitrova, N.D. Yordanov, E. Sagstuen, M. Waroquier, F. Callens, Spectrochimica Acta Part A (Mol. & biomol.), 69 (5), 1372-1383, 2008
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

2007

Global DFT-Based Reactivity Indicators:  An Assessment of Theoretical Procedures in Zeolite Catalysis, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, Journal of Physical Chemistry C, 111 (7), 3028-3037, 2007, IF: -.----
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals, B. Pinter, F. De Proft, V. Van Speybroeck, K. Hemelsoet, M. Waroquier, E. Chamorro, T. Veszpremi, P. Geerlings, Journal of Organic Chemistry, 72 (2), 348-356, 2007, IF: 3.959
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis:  An Overview of Theoretical Contributions, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, Industrial & Engineering Chemistry Research, 46 (26), 8832-8838, 2007, IF: 1.749
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
Modeling elementary reactions in coke formation from first principles, V. Van Speybroeck, K. Hemelsoet, B. Minner, G.B. Marin, M. Waroquier, Molecular Simulation, 33 (9), 879-887, 2007, IF: 1.133
The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Journal of Chemical Theory and Computation (JCTC), 3 (4), 1420–1434, 2007, IF: 4.308
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?, K. Hemelsoet, V. Van Speybroeck, M. Waroquier, Chemical Physics Letters, 444 (1-3), 17-22, 2007, IF: 2.207
Novel Synthesis of 3,4-Diaminobutanenitriles and 4-Amino-2-butenenitriles from 2-(Cyanomethyl)aziridines through Intermediate Aziridinium Salts:  An Experimental and Theoretical Approach, M. D'Hooghe, V. Van Speybroeck, A. Van Nieuwenhove, M. Waroquier, N. De Kimpe, Journal of Organic Chemistry, 72 (13), 4733-4740, 2007, IF: 3.959

2006

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
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
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
Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules, F. Stevens, I. Carmichael, F. Callens, M. Waroquier, Journal of Physical Chemistry A, 110 (14), 4846-4853, 2006
First-principles calculation of the EPR g tensor in extended periodic systems, R. Declerck, V. Van Speybroeck, M. Waroquier, Physical Review B, 73 (11), 115113, 2006, IF: 3.107
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, Angewandte Chemie int. Ed., 45 (11), 1714-1719, 2006, IF: 10.232
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment, R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, Physical Review B, 74 (24), 245103, 2006, IF: 3.107
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities, P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier, Journal of Chemical Physics, 124 (4), 044314, 2006, IF: 3.166
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
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
Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation, S. Mangelinckx, D. Courtheyn, R. Verhe, V. Van Speybroeck, M. Waroquier, N. De Kimpe, Synthesis-Stuttgart, (13), 2260-2264, 2006, IF: 2.333
Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics, V. Van Speybroeck, G.B. Marin, M. Waroquier, ChemPhysChem, 7 (10), 2205-2214, 2006, IF: 3.449
Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics, K. Van Cauter, V. Van Speybroeck, P. Vansteenkiste, M-F. Reyniers, M. Waroquier, ChemPhysChem, 7 (1), 131-140, 2006, IF: 3.449
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
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
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
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
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models, F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier, Journal of Physical Chemistry B, 110 (16), 8204–8212, 2006, IF: 4.115
Regio- and stereospecific ring opening of 1,1-dialkyl-2- (aryloxymethyl)aziridinium salts by bromide, M. D'Hooghe, V. Van Speybroeck, M. Waroquier, N. De Kimpe, Chemical Communications, 14, 1554 -1556, 2006, IF: 4.521
Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments, E. Pauwels, V. Van Speybroeck, M. Waroquier, Spectrochimica Acta Part A (Mol. & biomol.), 63 (4), 795-801, 2006, IF: 1.270
Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings, P. Vansteenkiste, V. Van Speybroeck, G. Verniest, N. De Kimpe, M. Waroquier, Journal of Physical Chemistry A, 110 (10), 3838-3844, 2006, IF: 3.047
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, Chemical Physics Letters, 419 (1-3), 10-15, 2006, IF: 2.462
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
The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules, F. Stevens, V. Van Speybroeck, I. Carmichael, F. Callens, M. Waroquier, Chemical Physics Letters, 421 (1-3), 281-286, 2006, IF: 2.462
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization, D. Lesthaeghe, G. Delcour, V. Van Speybroeck, G.B. Marin, M. Waroquier, Microporous and Mesoporous Materials, 96 (1-3), 350-356, 2006, IF: 2.796
Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions, M. Saeys, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin, ChemPhysChem, 7 (1), 188-199, 2006, IF: 3.449
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Chemical Physics, 328 (1-3), 251-258, 2006, IF: 1.984
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, Chemical Physics Letters, 417(4-6), 309-315, 2006, IF: 2.462
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

2005

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
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

2004

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
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

2003

Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations, P. Vansteenkiste, V. Van Speybroeck, G.B. Marin, M. Waroquier, Journal of Physical Chemistry A, 107(17), 3139-3145, 2003, IF: 2.792
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems, K. Peirs, D. Van Neck, M. Waroquier, International Journal of Quantum Chemistry, 91 (2), 113-118, 2003, IF: 1.171
Ab initio study on elementary radical reactions in coke formation, V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin, International Journal of Quantum Chemistry, 91(3), 384-388, 2003, IF: 1.171
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms, K. Peirs, D. Van Neck, M. Waroquier, Physical Review A, 67 (1), 012505, 2003, IF: 2.589
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
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

2002

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
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

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
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

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