Ghent University Academic Bibliography

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Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates

Pieter Cnudde (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2023) CATALYSIS SCIENCE & TECHNOLOGY. 13(16). p.4857-4872
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Experimental and theoretical evidence for the promotional effect of acid sites on the diffusion of alkenes through small‐pore zeolites

Pieter Cnudde (UGent) , Evgeniy A. Redekop, Weili Dai, Natale G. Porcaro, Michel Waroquier (UGent) , Silvia Bordiga, Michael Hunger, Landong Li, Unni Olsbye and Veronique Van Speybroeck (UGent)

(2021) ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 16(18). p.10016-10022
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Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Simon Bailleul, Karen Dedecker, Pieter Cnudde (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2020) JOURNAL OF CATALYSIS. 388. p.38-51
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Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study

Liesbeth De Bruecker (UGent) , Jonas Everaert (UGent) , Pascal Van Der Voort (UGent) , Christian Stevens (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2020) CHEMPHYSCHEM. 21(22). p.2489-2505
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Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors

Pieter Cnudde (UGent) , Ruben Demuynck, Steven Vandenbrande (UGent) , Michel Waroquier (UGent) , German Sastre and Veronique Van Speybroeck (UGent)

(2020) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 142(13). p.6007-6017
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Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2019) NATURE COMMUNICATIONS. 10.
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Dynamic interplay between defective UiO‐66 and protic solvents in activated processes

Chiara Caratelli, Julianna Hajek (UGent) , Evert Jan Meijer, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2019) CHEMISTRY-A EUROPEAN JOURNAL. 25(67). p.15315-15325
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On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Aran Lamaire (UGent) , Jelle Wieme (UGent) , Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2019) JOURNAL OF CHEMICAL PHYSICS. 150(9).
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven Rogge (UGent) , Ruben Goeminne (UGent) , Ruben Demuynck, Juan José Gutiérrez Sevillano (UGent) , Steven Vandenbrande (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)

(2019) ADVANCED THEORY AND SIMULATIONS. 2(4).
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Pillared-layered metal-organic frameworks for mechanical energy storage applications

Jelle Wieme (UGent) , Sven Rogge (UGent) , Pascal G Yot, Louis Vanduyfhuys (UGent) , Su-Kyung Lee, Jong-San Chang, Michel Waroquier (UGent) , Guillaume Maurin and Veronique Van Speybroeck (UGent)

(2019) JOURNAL OF MATERIALS CHEMISTRY A. 7(39). p.22663-22674
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A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Simon Bailleul, Irina Yarulina, Alexander Hoffman (UGent) , Abhay Dokania, Edy Abou-Hamad, Abhishek Dutta Chowdhury, Giovanni Pieters, Julianna Hajek (UGent) , Kristof De Wispelaere (UGent) , Michel Waroquier (UGent) , et al.

(2019) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 141(37). p.14823-14842
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Ab initio evaluation of Henry coefficients using importance sampling

Steven Vandenbrande (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Toon Verstraelen (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(12). p.6359-6369
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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis Vanduyfhuys (UGent) , Steven Vandenbrande (UGent) , Jelle Wieme (UGent) , Michel Waroquier (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)

(2018) JOURNAL OF COMPUTATIONAL CHEMISTRY. 39(16). p.999-1011
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

Sven Rogge (UGent) , Senne Caroes (UGent) , Ruben Demuynck, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and An Ghysels (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(3). p.1186-1197
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On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Julianna Hajek (UGent) , Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) CHEMICAL SCIENCE. 9(10). p.2723-2732
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Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Chiara Caratelli, Julianna Hajek (UGent) , Sven Rogge (UGent) , Steven Vandenbrande (UGent) , Evert Jan Meijer, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) CHEMPHYSCHEM. 19(4). p.420-429
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Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben Demuynck, Jelle Wieme (UGent) , Sven Rogge (UGent) , Karen Dedecker, Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(11). p.5511-5526
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How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Pieter Cnudde (UGent) , Kristof De Wispelaere (UGent) , Louis Vanduyfhuys (UGent) , Ruben Demuynck, Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) ACS CATALYSIS. 8(10). p.9579-9595
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- C3
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Non-covalent force field expressed in terms of spherical density functions

Toon Verstraelen (UGent) , Steven Vandenbrande (UGent) , Farnaz Heidar-Zadeh, Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Paul Ayers

(2018) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 255.
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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Louis Vanduyfhuys (UGent) , Sven Rogge (UGent) , Jelle Wieme (UGent) , Steven Vandenbrande (UGent) , G Maurin, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) NATURE COMMUNICATIONS. 9(1).
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Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks

Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2017) ACCOUNTS OF CHEMICAL RESEARCH. 51(1). p.138-148
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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

Steven Vandenbrande (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Toon Verstraelen (UGent)

(2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(1). p.161-179
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Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Pieter Cnudde (UGent) , Kristof De Wispelaere (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF CATALYSIS. 345. p.53-69
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The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

Julianna Hajek (UGent) , Bart Bueken, Michel Waroquier (UGent) , Dirk De Vos and Veronique Van Speybroeck (UGent)

(2017) CHEMCATCHEM. 9(12). p.2203-2210
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Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Steven Vandenbrande (UGent) , Toon Verstraelen (UGent) , Juan José Gutiérrez Sevillano (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF PHYSICAL CHEMISTRY C. 121(45). p.25309-25322
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- Book Chapter
Theoretical tool box for a better catalytic understanding

Michel Waroquier (UGent) , Kristof De Wispelaere (UGent) , Julianna Hajek (UGent) , Sven Rogge (UGent) , Jeroen Van der Mynsbrugge (UGent) and Veronique Van Speybroeck (UGent)

(2017) Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection. p.1055-1099
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Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Chiara Caratelli, Julianna Hajek (UGent) , Francisco G Cirujano, Michel Waroquier (UGent) , Francesc X Llabres i Xamena and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF CATALYSIS. 352. p.401-414
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Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben Demuynck, Sven Rogge (UGent) , Louis Vanduyfhuys (UGent) , Jelle Wieme (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(12). p.5861-5873
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- Miscellaneous
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”

An Ghysels (UGent) , Samuel Moors (UGent) , Karen Hemelsoet (UGent) , Kristof De Wispelaere (UGent) , Michel Waroquier (UGent) , German Sastre and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF PHYSICAL CHEMISTRY C. 121(10). p.5854-5854
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Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Jelle Wieme (UGent) , Louis Vanduyfhuys (UGent) , Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2016) JOURNAL OF PHYSICAL CHEMISTRY C. 120(27). p.14934-14947
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Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Matthias Vandichel (UGent) , Julianna Hajek (UGent) , An Ghysels (UGent) , Arthur De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2016) CRYSTENGCOMM. 18(37). p.7056-7069
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Ab initio study of the trapping of polonium on noble metals

Kim Rijpstra (UGent) , Andy Van Yperen-De Deyne (UGent) , EA Maugeri, J Neuhausen, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Stefaan Cottenier (UGent)

(2016) JOURNAL OF NUCLEAR MATERIALS. 472. p.35-42
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Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach

Tuğba Furuncuoğlu Özaltin, Berkehan Kura, Saron Catak (UGent) , Hannelore Goossens (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Viktorya Aviyente

(2016) EUROPEAN POLYMER JOURNAL. 83. p.67-76
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On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K

Julianna Hajek (UGent) , Jeroen Van der Mynsbrugge (UGent) , Kristof De Wispelaere (UGent) , Pieter Cnudde (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2016) JOURNAL OF CATALYSIS. 340. p.227-235
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Minimal basis iterative stockholder : atoms in molecules for force-field development

Toon Verstraelen (UGent) , Steven Vandenbrande (UGent) , Farnaz Heidar-Zadeh, Louis Vanduyfhuys (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Paul W Ayers

(2016) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(8). p.3894-3912
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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven Rogge (UGent) , Jelle Wieme (UGent) , Louis Vanduyfhuys (UGent) , Steven Vandenbrande (UGent) , Guillaume Maurin, Toon Verstraelen (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2016) CHEMISTRY OF MATERIALS. 28(16). p.5721-5732
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Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature

Andy Van Yperen-De Deyne (UGent) , Kim Rijpstra (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Stefaan Cottenier (UGent)

(2015) JOURNAL OF NUCLEAR MATERIALS. 458. p.288-295
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Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework

Danny Vanpoucke (UGent) , Kurt Lejaeghere (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and An Ghysels (UGent)

(2015) JOURNAL OF PHYSICAL CHEMISTRY C. 119(41). p.23752-23766
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Normal mode analysis of macromolecular systems with the mobile block Hessian method

An Ghysels (UGent) , Veronique Van Speybroeck (UGent) , Dimitri Van Neck (UGent) , BR Brooks and Michel Waroquier (UGent)

(2015) AIP Conference Proceedings. In AIP Conference Proceedings 1642. p.559-562
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QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Louis Vanduyfhuys (UGent) , Steven Vandenbrande (UGent) , Toon Verstraelen (UGent) , Rochus Schmid, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2015) JOURNAL OF COMPUTATIONAL CHEMISTRY. 36(13). p.1015-1027
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Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects : a theoretical rationalization

Matthias Vandichel (UGent) , Julianna Hajek (UGent) , Frederik Vermoortele, Michel Waroquier (UGent) , Dirk E De Vos and Veronique Van Speybroeck (UGent)

(2015) CRYSTENGCOMM. 17(2). p.395-406
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Advances in theory and their application within the field of zeolite chemistry

Veronique Van Speybroeck (UGent) , Karen Hemelsoet (UGent) , Lennart Joos (UGent) , Michel Waroquier (UGent) , Robert G Bell and C Richard A Catlow

(2015) CHEMICAL SOCIETY REVIEWS. 44(20). p.7044-7111
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Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Julianna Hajek (UGent) , Matthias Vandichel (UGent) , Ben Van de Voorde, Bart Bueken, Dirk De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2015) JOURNAL OF CATALYSIS. 331. p.1-12
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Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Thomas Bogaerts (UGent) , Louis Vanduyfhuys (UGent) , Danny Vanpoucke (UGent) , Jelle Wieme (UGent) , Michel Waroquier (UGent) , Pascal Van Der Voort (UGent) and Veronique Van Speybroeck (UGent)

(2015) CRYSTENGCOMM. 17(45). p.8612-8622
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A comparison of barostats for the mechanical characterization of metal-organic frameworks

Sven Rogge (UGent) , Louis Vanduyfhuys (UGent) , An Ghysels (UGent) , Michel Waroquier (UGent) , Toon Verstraelen (UGent) , G Maurin and Veronique Van Speybroeck (UGent)

(2015) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 11(12). p.5583-5597
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Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

An Ghysels (UGent) , Samuel Moors (UGent) , Karen Hemelsoet (UGent) , Kristof De Wispelaere (UGent) , Michel Waroquier (UGent) , German Sastre and Veronique Van Speybroeck (UGent)

(2015) JOURNAL OF PHYSICAL CHEMISTRY C. 119(41). p.23721-23734
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Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes

Hannelore Goossens (UGent) , Johan Winne (UGent) , Sebastian Wouters (UGent) , Laura Hermosilla (UGent) , Pierre De Clercq (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Saron Catak (UGent)

(2015) JOURNAL OF ORGANIC CHEMISTRY. 80(5). p.2609-2620
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Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13

Ines Lezcano-Gonzalez, David S Wragg, Wojciech A Slawinski, Karen Hemelsoet (UGent) , Andy Van Yperen-De Deyne (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Andrew M Beale

(2015) JOURNAL OF PHYSICAL CHEMISTRY C. 119(43). p.24393-24403
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How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Marius Westgård Erichsen, Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Samuel Moors (UGent) , Thomas Deconinck, Michel Waroquier (UGent) , Stian Svelle, Veronique Van Speybroeck (UGent) and Unni Olsbye

(2015) JOURNAL OF CATALYSIS. 328. p.186-196
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Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1

Hannelore Goossens (UGent) , Thomas Heugebaert (UGent) , Busra Dereli, Melissa Van Overtveldt, Ozlem Karahan, Ilknur Dogan, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Viktorya Aviyente, Saron Catak (UGent) , et al.

(2015) EUROPEAN JOURNAL OF ORGANIC CHEMISTRY. p.1211-1217
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PPV polymerization through the Gilch route: diradical character of monomers

JD Nikolic, Sebastian Wouters (UGent) , J Romanova, A Shimizu, B Champagne, T Junkers, D Vanderzande, Dimitri Van Neck (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , et al.

(2015) CHEMISTRY-A EUROPEAN JOURNAL. 21(52). p.19176-19185
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Au@UiO-66 : a base free oxidation catalyst

Karen Leus (UGent) , P Concepcion, Matthias Vandichel (UGent) , M Meledina, A Grirrane, Maria Dolores Esquivel Merino (UGent) , S Turner, Dirk Poelman (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , et al.

(2015) RSC ADVANCES. 5(29). p.22334-22342
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- C3
Au@UiO-66 : a base free oxidation catalyst

Karen Leus (UGent) , Patricia Concepcion, Maria Meledina, Matthias Vandichel (UGent) , Abdessamad Grirrane, Maria Dolores Esquivel Merino (UGent) , Stuart Turner, Dirk Poelman (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , et al.

(2015) Netherlands Catalysis and Chemistry Conference, 16th, Abstracts.
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Charge transfer in polarizable force fields: importance of the electronic kinetic energy

Toon Verstraelen (UGent) , Paul W Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2014) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247.
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Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Toon Verstraelen (UGent) , Paul W Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2014) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
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- A1
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Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites

Pieterjan Valvekens, Matthias Vandichel (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Dirk De Vos

(2014) JOURNAL OF CATALYSIS. 317. p.1-10
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Solved?: the reductive radiation chemistry of alanine

Ewald Pauwels (UGent) , Hendrik De Cooman (UGent) , Michel Waroquier (UGent) , Eli O Hole and Einar Sagstuen

(2014) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16(6). p.2475-2482
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- C3
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling

Matthias Vandichel (UGent) , Samuel Moors (UGent) , Frederik Vermoortele, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) Long time dynamics from short time simulations, Abstracts of the workshop.
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Modeling aldol condensations in UiO-66 type materials

Julianna Hajek (UGent) , Matthias Vandichel (UGent) , Frederik Vermoortele, Michel Waroquier (UGent) , Dirk De Vos and Veronique Van Speybroeck (UGent)

(2014) Netherlands' Catalysis and Chemistry Conference, 15th, Abstracts.
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First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

Veronique Van Speybroeck (UGent) , Kristof De Wispelaere (UGent) , Jeroen Van der Mynsbrugge (UGent) , Matthias Vandichel (UGent) , Karen Hemelsoet (UGent) and Michel Waroquier (UGent)

(2014) CHEMICAL SOCIETY REVIEWS. 43(21). p.7326-7357
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Critical analysis of the accuracy of models predicting or extracting liquid structure information

Marc Van Houteghem (UGent) , An Ghysels (UGent) , Toon Verstraelen (UGent) , Ward Poelmans (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) JOURNAL OF PHYSICAL CHEMISTRY B. 118(9). p.2451-2470
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Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis

Lennart Joos (UGent) , Ivo AW Filot, Stefaan Cottenier (UGent) , Emiel JM Hensen, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Rutger A van Santen

(2014) JOURNAL OF PHYSICAL CHEMISTRY C. 118(10). p.5317-5327
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New quasi-1D materials: DFT-study of breathing metal-organic frameworks

Danny Vanpoucke (UGent) , Jan Jaeken (UGent) , Stijn De Baerdemacker (UGent) , Kurt Lejaeghere (UGent) , An Ghysels (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) IAP P7/05 Annual meeting, Abstracts.
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Vanadium metal-organic frameworks : structures and applications

Pascal Van Der Voort (UGent) , Karen Leus (UGent) , Ying-Ya Liu (UGent) , Matthias Vandichel (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Shyam Prosad Biswas (UGent)

(2014) NEW JOURNAL OF CHEMISTRY. 38(5). p.1853-1867
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

Andy Van Yperen-De Deyne (UGent) , Thierry De Meyer (UGent) , Ewald Pauwels (UGent) , An Ghysels (UGent) , Karen De Clerck (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Karen Hemelsoet (UGent)

(2014) JOURNAL OF CHEMICAL PHYSICS. 140(13).
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- Conference Paper
- C3
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Nicola Piens, Karen Mollet (UGent) , Hannelore Goossens (UGent) , Saron Catak (UGent) , Michel Waroquier (UGent) , Karl W. Törnroos, Veronique Van Speybroeck (UGent) , Norbert De Kimpe (UGent) and Matthias D'hooghe (UGent)

(2014) Book of abstracts: 12th Chemistry Conference for Young Scientists.
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Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach

Matthias Vandichel (UGent) , Shyam Prosad Biswas (UGent) , Karen Leus (UGent) , Joachim Paier, Joachim Sauer, Toon Verstraelen (UGent) , Pascal Van Der Voort (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) CHEMPLUSCHEM. 79(8). p.1183-1197
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Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

Ines Lezcano-Gonzalez, Upakul Deka, Bjørnar Arstad, Andy Van Yperen-De Deyne (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Bert M Weckhuysen and Andrew M Beale

(2014) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16(4). p.1639-1650
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Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate

Mi-Kyung Ji, Dietmar Hertsen, Doo-Ha Yoon, Heesung Eum, Hannelore Goossens (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Matthias D'hooghe (UGent) , Norbert De Kimpe (UGent) and Hyun-Joon Ha

(2014) CHEMISTRY-AN ASIAN JOURNAL. 9(4). p.1060-1067
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- Book Chapter
Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach

Hannelore Goossens (UGent) , Dietmar Hertsen, Karen Mollet (UGent) , Saron Catak (UGent) , Matthias D'hooghe (UGent) , Frank De Proft, Paul Geerlings, Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2014) Structure, bonding and reactivity of heterocyclic compounds. In Topics in Heterocyclic Chemistry 38. p.1-34
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Au@UiO-66 : a base free oxidation catalyst

Karen Leus (UGent) , Patricia Concepcion, Maria Meledina, Matthias Vandichel (UGent) , Abdessamad Grirrane, Stuart Turner, Dirk Poelman (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Gustaaf Van Tendeloo, et al.

(2014) DZA meeting, Abstracts.
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Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions

P Valvekens, D Jonckheere, T De Baerdemaeker, AV Kubarev, Matthias Vandichel (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , E Smolders, Diederik Depla (UGent) , et al.

(2014) CHEMICAL SCIENCE. 5(11). p.4517-4524
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Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study

E Verheyen, Lennart Joos (UGent) , C Martineau, CJ Dawson, C Weidenthaler, W Schmidt, R Yuan, E Breynaert, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , et al.

(2014) MATERIALS HORIZONS. 1(6). p.582-587
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Modelling the effect of linker substituents on reactions in MOFs

Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) Multifunctional, Hybrid and Nanomaterials, 3rd International conference, Abstracts.
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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

Toon Verstraelen (UGent) , PW Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2013) JOURNAL OF CHEMICAL PHYSICS. 138(7).
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics

Toon Verstraelen (UGent) , Paul W Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2013) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 9(5). p.2221-2225
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Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) JOURNAL OF CATALYSIS. 305. p.76-80
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ACKS2: atom-condensed Kohn Sham DFT approximated to second order

Toon Verstraelen (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Paul W Ayers

(2013) Density Functional Theory and its Applications, 15th International conference, Abstracts.
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Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆

Kim Rijpstra (UGent) , Stefaan Cottenier (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) CRYSTENGCOMM. 15(48). p.10440-10444
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Room temperature radiation products in trehalose single crystals : EMR and DFT analysis

Hendrik De Cooman (UGent) , Mihaela Adeluta Tarpan (UGent) , Henk Vrielinck (UGent) , Michel Waroquier (UGent) and Freddy Callens (UGent)

(2013) RADIATION RESEARCH. 179(3). p.313-322
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Theoretical thermochemistry of Po interacting with LBE and filter materials

Kim Rijpstra (UGent) , Andy Van Yperen-De Deyne (UGent) , Michel Waroquier (UGent) , Stefaan Cottenier (UGent) and Veronique Van Speybroeck (UGent)

(2013) SEARCH, Semi-annual progress meeting, Abstracts.
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Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Samuel Moors (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) Netherlands' Catalysis and Chemistry Conference, 14th, Abstracts. p.140-140
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A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Danny Vanpoucke (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) MACADEMIA, 4th Annual meeting, Abstracts.
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Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Jeroen Van der Mynsbrugge (UGent) , Jeroen De Ridder (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) CHEMISTRY-A EUROPEAN JOURNAL. 19(35). p.11568-11576
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Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment

Karen Hemelsoet (UGent) , Jeroen Van der Mynsbrugge (UGent) , Kristof De Wispelaere (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) CHEMPHYSCHEM. 14(8). p.1526-1545
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Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

Samuel Moors (UGent) , Kristof De Wispelaere (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) ACS CATALYSIS. 3(11). p.2556-2567
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trans effect and trans influence: importance of metal mediated ligand-ligand repulsion

Balazs Pinter, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Paul Geerlings and Frank De Proft

(2013) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 15(40). p.17354-17365
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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

Isa Degirmenci, Tugba Furuncuoglu Ozaltin, Ozlem Karahan, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Viktorya Aviyente

(2013) JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY. 51(9). p.2024-2034
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Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Samuel Moors (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) North American Catalysis Society, 23rd Meeting, Abstracts. p.10-10
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The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Samuel Moors (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) Catalysis, 4th Annual global congress, Abstracts. p.191-191
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On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53

An Ghysels (UGent) , Louis Vanduyfhuys (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Berend Smit

(2013) JOURNAL OF PHYSICAL CHEMISTRY C. 117(22). p.11540-11554
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Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization

Matthias Vandichel (UGent) , Frederik Vermoortele, Stijn Cottenie (UGent) , Dirk E De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) JOURNAL OF CATALYSIS. 305. p.118-129
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Design of enantioselective catalysts in MOF architectures : a combined computational and experimental approach

Thomas Bogaerts (UGent) , Matthias Vandichel (UGent) , Ying-Ya Liu (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Pascal Van Der Voort (UGent)

(2013) 10th Congress on Catalysis Applied to Fine Chemicals, Abstracts. p.4-4
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Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA

Ewald Pauwels (UGent) , Diederica Claeys (UGent) , José Martins (UGent) , Michel Waroquier (UGent) , Giuseppe Bifulco, Veronique Van Speybroeck (UGent) and Annemieke Madder (UGent)

(2013) RSC ADVANCES. 3(12). p.3925-3938
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Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum

Hendrik De Cooman (UGent) , Joke Keysabyl (UGent) , Jevgenij Kusakovskij (UGent) , Andy Van Yperen-De Deyne (UGent) , Michel Waroquier (UGent) , Freddy Callens (UGent) and Henk Vrielinck (UGent)

(2013) JOURNAL OF PHYSICAL CHEMISTRY B. 117(24). p.7169-7178
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Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations

Veronique Van Speybroeck (UGent) , Karen Hemelsoet (UGent) , Kristof De Wispelaere (UGent) , Qingyun Qian, Jeroen Van der Mynsbrugge (UGent) , Bart De Sterck (UGent) , BM Weckhuysen and Michel Waroquier (UGent)

(2013) CHEMCATCHEM. 5(1). p.173-184
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DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Jelena Durdevic (UGent) , Saron Catak (UGent) , A Shimizu, B Champagne, T Junkers, D Vanderzande, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) Structure-property relationships of molecular precursors to organic electronics, CECAM workshop, Abstracts.
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Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams

Hannelore Goossens (UGent) , Saron Catak (UGent) , Karen Mollet (UGent) , Nicola Piens, Matthias D'hooghe (UGent) , Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) IUPAC 2013 : abstract book.
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Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations

Karen Hemelsoet (UGent) , Qingyun Qian, Thierry De Meyer (UGent) , Kristof De Wispelaere (UGent) , Bart De Sterck (UGent) , Bert M Weckhuysen, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2013) CHEMISTRY-A EUROPEAN JOURNAL. 19(49). p.16595-16606
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UV/Vis spectra of carbonaceous methanol-to-olefins intermediates using TD-DFT combined with molecular dynamics

Karen Hemelsoet (UGent) , Qingyun Qian, Kristof De Wispelaere (UGent) , Thierry De Meyer (UGent) , Andy Van Yperen-De Deyne (UGent) , Michel Waroquier (UGent) , Bert M Weckhuysen and Veronique Van Speybroeck (UGent)

(2013) Time-Dependent - Density-Functional Theory conference, Abstracts.
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Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields

Ann De Blieck (UGent) , Saron Catak (UGent) , Wouter Debrouwer (UGent) , Józef Drabowicz, Karen Hemelsoet (UGent) , Toon Verstraelen (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Christian Stevens (UGent)

(2013) EUROPEAN JOURNAL OF ORGANIC CHEMISTRY. 2013(6). p.1058-1067
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Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and a study of their reactivity

Karen Mollet (UGent) , Hannelore Goossens (UGent) , Nicola Piens, Saron Catak (UGent) , Michel Waroquier (UGent) , Karl W Tornroos, Veronique Van Speybroeck (UGent) , Matthias D'hooghe (UGent) and Norbert De Kimpe (UGent)

(2013) CHEMISTRY-A EUROPEAN JOURNAL. 19(10). p.3383-3396
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Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Nicola Piens, Karen Mollet (UGent) , Hannelore Goossens (UGent) , Saron Catak (UGent) , Michel Waroquier (UGent) , Karl W. Törnroos, Veronique Van Speybroeck (UGent) , Norbert De Kimpe (UGent) and Matthias D'hooghe (UGent)

(2013) Book of abstracts: 17th Sigma-Aldrich organic synthesis meeting.
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Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study

Ying-Ya Liu (UGent) , Roel Decadt (UGent) , Thomas Bogaerts (UGent) , Karen Hemelsoet (UGent) , Anna Kaczmarek (UGent) , Dirk Poelman (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Rik Van Deun (UGent) and Pascal Van Der Voort (UGent)

(2013) JOURNAL OF PHYSICAL CHEMISTRY C. 117(21). p.11302-11310
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New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties

Shyam Prosad Biswas (UGent) , Danny Vanpoucke (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Sarah Couck, Karen Leus (UGent) , Ying-Ya Liu (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Joeri FM Denayer, et al.

(2013) JOURNAL OF PHYSICAL CHEMISTRY C. 117(44). p.22784-22796
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties

Danny Vanpoucke (UGent) , Shyam Prosad Biswas (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Sarah Couck, Karen Leus (UGent) , Ying-Ya Liu (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Joeri Denayer, et al.

(2013) Annual Scientific Meeting IAP P7/05 FS2, Abstracts. p.102-102
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Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: 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, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , et al.

(2013) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 135(31). p.11465-11468
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New V-IV-based metal-organic framework having framework flexibility and high CO₂ adsorption capacity

Ying-Ya Liu (UGent) , Sarah Couck, Matthias Vandichel (UGent) , Maciej Grzywa, Karen Leus (UGent) , Shyam Prosad Biswas (UGent) , Dirk Vollmer, Jorge Gascon, Freek Kapteijn, Joeri FM Denayer, et al.

(2013) INORGANIC CHEMISTRY. 52(1). p.113-120
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Thermodynamics of 'breathing' of metal-organic frameworks: free energy model for adsorption induced transitions

An Ghysels (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.169-170
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Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology

Jeroen Van der Mynsbrugge (UGent) , Jeroen De Ridder (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) 13th Netherlands' Catalysis and Chemistry Conference, Abstracts. p.136-136
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Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) 13th Netherlands' Catalysis and Chemistry Conference, Abstracts. p.221-221
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Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems

Andy Van Yperen-De Deyne (UGent) , Ewald Pauwels (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 14(30). p.10690-10704
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Structural trends and band gaps within the Al-Zn-O system

Kim Rijpstra (UGent) , Stefaan Cottenier (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) ICAMM 2012 & VASP workshop, Abstracts. p.112-112
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The conformational sensitivity of iterative stockholder partitioning schemes

Toon Verstraelen (UGent) , Paul W Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) CHEMICAL PHYSICS LETTERS. 545. p.138-143
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Valence force fields for microporous materials

Toon Verstraelen (UGent) , Louis Vanduyfhuys (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.114-115
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Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.153-154
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Free energy profile of 'breathing' flexible porous frameworks

An Ghysels (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Berend Smit

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.P13-P13
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Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach

Andy Van Yperen-De Deyne (UGent) , Ewald Pauwels (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.P37-P37
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ACKS2: atom-condensed Khon Sham DFT approximated to second order

Toon Verstraelen (UGent) , PW Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.O11-O11
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Bond dissociation & electronegativity equalization

Toon Verstraelen (UGent) , Paul W Ayers, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts.
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Finding candidate materials for the first wall of fusion reactors by an inverse strategy

Kurt Lejaeghere (UGent) , Stefaan Cottenier (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) E-MRS Fall meeting, Abstracts.
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Computation of chemical kinetics: olefin producing reaction routes during methanol conversion as a case study

Kristof De Wispelaere (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Theory and Applications of Computational Chemistry, Abstracts.
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Pragmatic band gap calculations as a 'sieve' for experimental tabulations

Daria M. Tomecka (UGent) , Stefaan Cottenier (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2012) Electronic Excitations, 17th ETSF workshop, Abstracts. p.13-13
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Molecular modeling of the enantioselective titaniumtartrate catalyst

Thomas Bogaerts (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) , Pascal Van Der Voort (UGent) and Veronique Van Speybroeck (UGent)

(2012) 13th Netherlands' Catalysis and Chemistry Conference, Abstracts. p.278-278
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Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Paul W Ayers and Michel Waroquier (UGent)

(2012) JOURNAL OF CHEMICAL PHYSICS. 136(1).
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Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5

Jeroen Van der Mynsbrugge (UGent) , Karen Hemelsoet (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) JOURNAL OF PHYSICAL CHEMISTRY C. 116(9). p.5499-5508
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 8(9). p.3217-3231
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Theorethical thermochemistry of Po interacting with LBE and filter materials

Kim Rijpstra (UGent) , Andy Van Yperen-De Deyne (UGent) , Michel Waroquier (UGent) , Stefaan Cottenier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Spallation Materials Technology, 11th International workshop, Abstracts.
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Ab initio parameterized force field for the metal-organic framework MIL-53(Al)

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts.
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Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: a computational approach to the propagation kinetics

Berna Dogan, Saron Catak (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Viktorya Aviyente

(2012) POLYMER. 53(15). p.3211-3219
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Effect of the (n +1) residue on peptide deamidation

Saron Catak (UGent) , Jan Félix (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Ewald Pauwels (UGent)

(2012) ACS National meeting, Abstracts. p.130-130
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Mechanistic insight into the cyclohexene epoxidation with VO(acac)₂ and tert-butyl hydroperoxide

Matthias Vandichel (UGent) , Karen Leus (UGent) , Pascal Van Der Voort (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) JOURNAL OF CATALYSIS. 294. p.1-18
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Modeling Lewis acid catalyzed reactions in MOFs : how to solve the challenges?

Matthias Vandichel (UGent) , Frederik Vermoortele, Dirk De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts. p.37-37
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.95-96
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Mechanistic investigation of the enantioselective titaniumtartrate catalyst

Thomas Bogaerts (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) , Pascal Van Der Voort (UGent) and Veronique Van Speybroeck (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.75-75
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Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process

Jeroen Van der Mynsbrugge (UGent) , Jeroen De Ridder (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.83-84
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Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts.
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Trans effect: withdrawing electrons from the reactive region

Balazs Pinter, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Paul Geerlings and Frank De Proft

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.P28-P28
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Using density functional theory for estimating force field parameters

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Challenges in Density Matrix and Density Functional Theory, Abstracts. p.P36-P36
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Radiation products at 77 K in trehalose single crystals: EMR and DFT analysis

Mihaela Adeluta Tarpan (UGent) , Hendrik De Cooman (UGent) , Eli Olaug Hole, Michel Waroquier (UGent) and Freddy Callens (UGent)

(2012) JOURNAL OF PHYSICAL CHEMISTRY A. 116(13). p.3377-3387
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Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models

Toon Verstraelen (UGent) , Sergey V Sukhomlinov, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Konstantin S Smirnov

(2012) JOURNAL OF PHYSICAL CHEMISTRY C. 116(1). p.490-504
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Assessment of atomic charge models for gas-phase computations on polypeptides

Toon Verstraelen (UGent) , Ewald Pauwels (UGent) , Frank De Proft, Veronique Van Speybroeck (UGent) , Paul Geerlings and Michel Waroquier (UGent)

(2012) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 8(2). p.661-676
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Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis

Lennart Joos (UGent) , Ivo Filot, Michel Waroquier, Stefaan Cottenier (UGent) , Veronique Van Speybroeck (UGent) and Rutger A van Santen

(2012) 13th Netherlands' Catalysis and Chemistry Conference, Abstracts. p.230-230
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Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , An Ghysels (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts.
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Computational study on the formation of N-spiro bis-Aziridinium ions and their Nucleophile-induced ring opening reactions

Dietmar Hertsen, Saron Catak (UGent) , Michel Waroquier (UGent) , Matthias D'hooghe (UGent) , Norbert De Kimpe (UGent) and Veronique Van Speybroeck (UGent)

(2012) Quantum Chemistry in Belgium, tenth edition, Abstracts.
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Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol

Marc Van Houteghem (UGent) , Toon Verstraelen (UGent) , An Ghysels (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) JOURNAL OF CHEMICAL PHYSICS. 137(10).
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Identification of carbonaceous compounds in H-SAPO-34: a combined TDDFT and in-situ spectroscopy study

Karen Hemelsoet (UGent) , Q Qian, Kristof De Wispelaere (UGent) , Michel Waroquier (UGent) , BM Weckhuysen and Veronique Van Speybroeck (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.44-45
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Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis

Lennart Joos (UGent) , IAW Filot, Michel Waroquier (UGent) , Stefaan Cottenier (UGent) , Veronique Van Speybroeck (UGent) and RA van Santen

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.144-145
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Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations

Matthias Vandichel (UGent) , F Vermoortele, Stijn Cottenie (UGent) , D De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) 14th International Conference on Theoretical Aspects of Catalysis, Book of abstracts. p.93-94
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Selectivity prediction: making the comparison between extended cluster and periodic calculations

Matthias Vandichel (UGent) , Frederik Vermoortele, Stijn Cottenie (UGent) , Dirk De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) ICAMM 2012 & VASP workshop, Abstracts. p.122-123
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Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan

Jan Jaeken (UGent) , A Rivoldini, T Van Hoolst, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Stefaan Cottenier (UGent)

(2012) New insights on metals under extreme conditions, CECAM workshop, Abstracts.
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DFT calculations on aziridines within the supermolecule approach

Hannelore Goossens (UGent) , Saron Catak (UGent) , Sonja Stanković (UGent) , Matthias D'hooghe (UGent) , Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Theory and Applications of Computational Chemistry, Abstracts.
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Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system

An Ghysels (UGent) , Matthias Vandichel (UGent) , Toon Verstraelen (UGent) , Monique A van der Veen, Dirk E De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) THEORETICAL CHEMISTRY ACCOUNTS. 131(7).
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Electronic effects of linker substitution on Lewis acid catalysis with metal-organic frameworks

Frederik Vermoortele, Matthias Vandichel (UGent) , Ben Van de Voorde, Rob Ameloot, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Dirk E De Vos

(2012) ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 51(20). p.4887-4890
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Solvent-catalyzed ring-chain-ring tautomerization in axially chiral compounds

Asli Yildirim, FFethiye Aylin Sungur Konuklar, Saron Catak (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Ilknur Dogan and Viktorya Aviyente

(2012) CHEMISTRY-A EUROPEAN JOURNAL. 18(40). p.12725-12732
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A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies

Veronique Van Speybroeck (UGent) , Karen Hemelsoet (UGent) , Kristof De Wispelaere (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) , Q Qian and BM Weckhuysen

(2012) Catalysis, 15th International congress, Abstracts.
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An REMD and QM/MM study into the sequence effect on asparagine deamidation

Ewald Pauwels (UGent) , Samuel Moors (UGent) , Jan Félix (UGent) , Savvas Savvides (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Saron Catak (UGent)

(2012) Enhancing organocatalysis by joining advanced theorectical and experimental approaches, CECAM workshop, Abstracts. p.9-10
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Regioselectivity in the ring opening of non-activated aziridines

Sonja Stanković (UGent) , Matthias D'hooghe (UGent) , Saron Catak (UGent) , Heesung Eum, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Norbert De Kimpe (UGent) and Hyun-Joon Ha

(2012) CHEMICAL SOCIETY REVIEWS. 41(2). p.643-665
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Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized Aziridines and Azetidines

Sonja Stanković (UGent) , Hannelore Goossens (UGent) , Saron Catak (UGent) , Meniz Tezcan (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Matthias D'hooghe (UGent) and Norbert De Kimpe (UGent)

(2012) JOURNAL OF ORGANIC CHEMISTRY. 77(7). p.3181-3190
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Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs

Frederik Vermoortele, Ben Van de Voorde, Bart Bueken, Rob Ameloot, Dirk De Vos, Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts. p.121-121
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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

Sven Mangelinckx (UGent) , Bart De Sterck (UGent) , Filip Colpaert (UGent) , Saron Catak (UGent) , Jan Jacobs (UGent) , Stijn Rooryck, Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Norbert De Kimpe (UGent)

(2012) JOURNAL OF ORGANIC CHEMISTRY. 77(7). p.3415-3425
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Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework : NH2-MIL-47

Karen Leus (UGent) , S Couck, Thomas Bogaerts (UGent) , Matthias Vandichel (UGent) , Ying-Ya Liu (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , JFM Denayer and Pascal Van Der Voort (UGent)

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts.
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Synthesis, characterization and sorption properties of NH₂-MIL-47

Karen Leus (UGent) , Sarah Couck, Matthias Vandichel (UGent) , Gauthier Vanhaelewyn (UGent) , Ying-Ya Liu (UGent) , Guy Marin (UGent) , Isabel Van Driessche (UGent) , Diederik Depla (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , et al.

(2012) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 14(44). p.15562-15570
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A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity

Ying-Ya Liu (UGent) , Sarah Couck, Matthias Vandichel (UGent) , Maciej Grzywa, Karen Leus (UGent) , Shyam Prosad Biswas (UGent) , Dirk Volkmer, Jorge Gascon, Freek Kapteijn, Joeri FM Denayer, et al.

(2012) Metal-Organic Frameworks and Open Framework Compounds, 3rd International conference, Abstracts.
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The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene

Karen Leus (UGent) , Matthias Vandichel (UGent) , Ying-Ya Liu (UGent) , Ilke Muylaert (UGent) , Jan Musschoot, Steven Pyl (UGent) , Henk Vrielinck (UGent) , Freddy Callens (UGent) , Guy Marin (UGent) , Christophe Detavernier (UGent) , et al.

(2012) JOURNAL OF CATALYSIS. 285(1). p.196-207
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Design of zeolite by inverse sigma transformation

Elke Verheyen, Lennart Joos (UGent) , Kristof Van Havenbergh, Eric Breynaert, Natalia Kasian, Elena Gobechiya, Kristof Houthoofd, Charlotte Martineau, Manjel Hinterstein, Francis Taulelle, et al.

(2012) NATURE MATERIALS. 11(12). p.1059-1064
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First principle study on the kinetics of zeolite-catalyzed methylation reactions

Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.256-256
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Kinetic study of methylation reactions in zeolites

Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) ACS National meeting, 241st, Abstracts.
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Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34

Karen Hemelsoet (UGent) , Arno Nollet (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2011) CHEMISTRY-A EUROPEAN JOURNAL. 17(33). p.9083-9093
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Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations

Johan Winne (UGent) , Saron Catak (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 50(50). p.11990-11993
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Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical

Ewald Pauwels (UGent) , James Asher, Martin Kaupp and Michel Waroquier (UGent)

(2011) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 13(41). p.18638-18646
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Structure prediction in the Zn-Al-O phase diagram

Kim Rijpstra (UGent) , Stefaan Cottenier (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) International workshop : discovery of novel nanoparticles, surfaces and bulk materials, Abstracts. p.27-27
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Monte Carlo simulations to understand 'breathing' phenomenon of metal organic frameworks

An Ghysels (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and B Smit

(2011) Ninth triennial congress of the World Association of Theoretical and Computational Chemists, WATOC 2011. p.269-269
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Understanding framework flexibility by Monte Carlo simulation

An Ghysels (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Berend Smit

(2011) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 241.
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Advanced normal mode analysis for multi-scale modeling

An Ghysels (UGent) , Benjamin T Miller, Michel Waroquier (UGent) and Bernard R Brooks

(2011) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 241.
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Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures : the Fe-Mo system

Kurt Lejaeghere (UGent) , Stefaan Cottenier (UGent) , Serge Claessens, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) PHYSICAL REVIEW B. 83(18).
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Molecular modeling of enantioselective catalysis in chiral MOFs

Thomas Bogaerts (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) , Pascal Van Der Voort (UGent) and Veronique Van Speybroeck (UGent)

(2011) 5th International FEZA conference : abstracts. p.615-616
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Full theoretical cycle for both Ethene and Propene formation during Methanol-to-Olefin conversion in H-ZSM-5

David Lesthaeghe (UGent) , Jeroen Van der Mynsbrugge (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) CHEMCATCHEM. 3(1). p.208-212
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Molecular modeling of enantioselective catalysis in chiral MOFs

Thomas Bogaerts (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) , Pascal Van Der Voort (UGent) and Veronique Van Speybroeck (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.352-352
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Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K

Mihaela Adeluta Tarpan (UGent) , Hendrik De Cooman (UGent) , Einar Sagstuen, Michel Waroquier (UGent) and Freddy Callens (UGent)

(2011) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 13(23). p.11294-11302
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Crystal structure prediction for iron as inner core material in heavy terrestrial planets

Stefaan Cottenier (UGent) , Matt IJ Probert, Tim Van Hoolst, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2011) EARTH AND PLANETARY SCIENCE LETTERS. 312(1-2). p.237-242
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Competitive reactions of organophosphorus radicals on coke surfaces

Saron Catak (UGent) , Karen Hemelsoet (UGent) , Laura Hermosilla (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) CHEMISTRY-A EUROPEAN JOURNAL. 17(43). p.12027-12036
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Deamidation of peptides: succinimide hydrolysis pathways

Saron Catak (UGent) , Bart De Sterck (UGent) , RE Bulo, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) CPMD meeting Barcelona, Abstracts. p.86-86
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Competitive pathways for peptide deamidation

Saron Catak (UGent) , Bart De Sterck (UGent) , RE Bulo, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Ninth triennial congress of the World Association of Theoretical and Computational Chemists, WATOC 2011. p.104-104
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DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Saron Catak (UGent) , Laura Hermosilla (UGent) , Benoit Champagne, Dirk Vanderzande, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Interuniversity Attraction Pole IAP P6/27 FS2 Annual Network Meeting, Abstracts. p.WP2/5-WP2/5
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Peptide deamidation : effect of neighboring residues

Saron Catak (UGent) , Jan Félix (UGent) , Savvas Savvides (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Ewald Pauwels (UGent)

(2011) Molecular Simulations in Biosystems and Material Science, Abstracts. p.53-53
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Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

Kristof De Wispelaere (UGent) , Jeroen Van der Mynsbrugge (UGent) , Bart De Sterck (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.278-278
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Modeling Lewis catalyzed reactions in Metal Organic Frameworks

Matthias Vandichel (UGent) , Stijn Cottenie (UGent) , Frederik Vermoortele, Dirk De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.120-120
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Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective

Jeroen De Ridder (UGent) , Jeroen Van der Mynsbrugge (UGent) , Bart De Sterck (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.199-199
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Modelling citronellal cyclization in Cu3(BTC)2

Stijn Cottenie (UGent) , Matthias Vandichel (UGent) , Frederik Vermoortele, Dirk De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.349-349
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Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion : a combined DFT and experimental study

Karen Hemelsoet (UGent) , Luis Aramburo, Davide Mores, Veronique Van Speybroeck (UGent) , Bert Weckhuysen and Michel Waroquier (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.119-119
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Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies

Bart De Moor (UGent) , An Ghysels (UGent) , Marie-Françoise Reyniers (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Guy Marin (UGent)

(2011) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 7(4). p.1090-1101
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics

Karen Hemelsoet (UGent) , Freija De Vleeschouwer, Veronique Van Speybroeck (UGent) , Frank De Proft, Paul Geerlings and Michel Waroquier (UGent)

(2011) CHEMPHYSCHEM. 12(6). p.1100-1108
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The significance of parameters in charge equilibration models

Toon Verstraelen (UGent) , Patrick Bultinck (UGent) , Veronique Van Speybroeck (UGent) , PW Ayers, Dimitri Van Neck (UGent) and Michel Waroquier (UGent)

(2011) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 7(6). p.1750-1764
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Effect of linker substituents on the epoxidation performance of V-MIL-47

Matthias Vandichel (UGent) , Karen Leus (UGent) , Ying-Ya Liu (UGent) , Michel Waroquier (UGent) , Pascal Van Der Voort (UGent) and Veronique Van Speybroeck (UGent)

(2011) 5th International FEZA conference : abstracts. p.595-596
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Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process

Kristof De Wispelaere (UGent) , Jeroen Van der Mynsbrugge (UGent) , Bart De Sterck (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) 5th International FEZA conference : abstracts. p.617-618
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Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

Karen Mollet (UGent) , Saron Catak (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Matthias D'hooghe (UGent) and Norbert De Kimpe (UGent)

(2011) JOURNAL OF ORGANIC CHEMISTRY. 76(20). p.8364-8375
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Investigation of confinement effects on zeolite-catalyzed methylation reactions

Jeroen Van der Mynsbrugge (UGent) , Kristof De Wispelaere (UGent) , Jeroen De Ridder (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Ninth triennial congress of the World Association of Theoretical and Computational Chemists, WATOC 2011. p.60-60
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Modeling ring-chain-ring tautomerization of N-(o-aryl)-4-hydroxy-2-oxazolidinone derivatives

A Yıldırım, Saron Catak (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , I Doğan and V Aviyente

(2011) Ninth triennial congress of the World Association of Theoretical and Computational Chemists, WATOC 2011. p.141-141
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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik Vanfleteren (UGent) , Dieter Ghillemijn (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Michel Waroquier (UGent) and Paul W Ayers

(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(16). p.3485-3496
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Reactivity of three-membered heterocyclic rings with respect to sodium methoxide

Hannelore Goossens (UGent) , Saron Catak (UGent) , Frank De Proft, Paul Geerlings, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) Applications of Density Functional Theory in Chemistry and Physics, 14th International conference, Abstracts. p.44-44
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Introducing BSSE as an extra energy term in molecular dynamics

Marc Van Houteghem (UGent) , An Ghysels (UGent) , Toon Verstraelen (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Christine Kirschhock and Johan Martens

(2011) Interuniversity Attraction Pole IAP P6/27 FS2 Annual Network Meeting, Abstracts. p.WP3/8-WP3/8
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A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47

Karen Leus (UGent) , Matthias Vandichel (UGent) , Ying-Ya Liu (UGent) , Guy Marin (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Pascal Van Der Voort (UGent)

(2011) 5th International FEZA conference : abstracts. p.777-778
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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

Nuriya Sakhabutdinova (UGent) , Andy Van Yperen-De Deyne (UGent) , Ewald Pauwels (UGent) , Veronique Van Speybroeck (UGent) , Henk Vrielinck (UGent) , Freddy Callens (UGent) and Michel Waroquier (UGent)

(2011) JOURNAL OF PHYSICAL CHEMISTRY A. 115(9). p.1721-1733
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Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth

Marc Van Houteghem (UGent) , Toon Verstraelen (UGent) , Dimitri Van Neck (UGent) , Christine Kirschhock, Johan A Martens, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 7(4). p.1045-1061
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A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34

Karen Hemelsoet (UGent) , An Ghysels (UGent) , Davide Mores, Kristof De Wispelaere (UGent) , Veronique Van Speybroeck (UGent) , Bert M Weckhuysen and Michel Waroquier (UGent)

(2011) 5th International FEZA conference : abstracts. p.623-624
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Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34

Karen Hemelsoet (UGent) , An Ghysels (UGent) , Davide Mores, Kristof De Wispelaere (UGent) , Veronique Van Speybroeck (UGent) , Bert M Weckhuysen and Michel Waroquier (UGent)

(2011) CATALYSIS TODAY. 177(1). p.12-24
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Controlling the tacticity in the polymerization of N-isopropylacrylamide: a computational study

TA Furuncuoğlu Özaltin, I Değirmenci, V Aviyente, C Atilgan, Bart De Sterck (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2011) POLYMER. 52(24). p.5503-5512
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Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines

Sonja Stanković (UGent) , Matthias D'hooghe (UGent) , Saron Catak (UGent) , Hannelore Goossens (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) , Kourosch Abbaspour Tehrani and Norbert De Kimpe (UGent)

(2011) Book of abstracts : 15th Sigma-Aldrich organic synthesis meeting. p.P71-P71
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First principle kinetic studies of zeolite-catalyzed methylation reactions

Veronique Van Speybroeck (UGent) , Jeroen Van der Mynsbrugge (UGent) , Matthias Vandichel (UGent) , Karen Hemelsoet (UGent) , David Lesthaeghe (UGent) , An Ghysels (UGent) , Guy Marin (UGent) and Michel Waroquier (UGent)

(2011) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 133(4). p.888-899
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A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47

Karen Leus (UGent) , Ying-Ya Liu (UGent) , Matthias Vandichel (UGent) , Ilke Muylaert (UGent) , Guy Marin (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Pascal Van Der Voort (UGent)

(2011) Netherlands Catalysis and Chemistry Conference, 12th, Abstracts. p.225-225
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Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4

H Dixit, N Tandon, Stefaan Cottenier (UGent) , R Saniz, D Lamoen, B Partoens, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2011) NEW JOURNAL OF PHYSICS. 13.
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Synthesis of 3-methoxyazetidines via an aziridine to azetidine rearrangement and theoretical rationalization of the reaction mechanism

Sonja Stanković (UGent) , Saron Catak (UGent) , Matthias D'hooghe (UGent) , Hannelore Goossens (UGent) , Kourosch Abbaspour Tehrani, Pieter Bogaert (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Norbert De Kimpe (UGent)

(2011) JOURNAL OF ORGANIC CHEMISTRY. 76(7). p.2157-2167
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UV-Raman and 29Si NMR spectroscopy investigation of the nature of silicate oligomers formed by acid catalyzed hydrolysis and polycondensation of tetramethylorthosilicate

Anouschka Depla, Elke Verheyen, An Veyfeyken, Marc Van Houteghem (UGent) , Kristof Houthoofd, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Christine EA Kirschhock and Johan A Martens

(2011) JOURNAL OF PHYSICAL CHEMISTRY C. 115(22). p.11077-11088
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Efficient calculation of QM/MM frequencies with the mobile block hessian

An Ghysels (UGent) , H Lee III Woodcock, Joseph D Larkin, Benjamin T Miller, Yihan Shao, Jing Kong, Dimitri Van Neck (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) and Bernard R Brooks

(2011) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 7(2). p.496-514
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Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study

Hannelore Goossens (UGent) , Karel Vervisch (UGent) , Saron Catak (UGent) , Sonja Stanković (UGent) , Matthias D'hooghe (UGent) , Frank De Proft, Paul Geerlings, Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2011) JOURNAL OF ORGANIC CHEMISTRY. 76(21). p.8698-8709
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Si-29 NMR and UV-raman investigation of initial oligomerization reaction pathways in acid-catalyzed silica sol-gel chemistry

Anouschka Depla, David Lesthaeghe (UGent) , Titus S van Erp, Alexander Aerts, Kristof Houthoofd, Fengtao T Fan, Can Li, Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Christine EA Kirschhock, et al.

(2011) JOURNAL OF PHYSICAL CHEMISTRY C. 115(9). p.3562-3571
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Catalytic and molecular separation properties of Zeogrids and Zeotiles

Johan A Marten, Joris Thybaut (UGent) , Joeri FM Denayer, Sreeprasanth Pulinthanathu Sree, Alexander Aerts, Marie-Françoise Reyniers (UGent) , Veronique Van Speybroeck (UGent) , Michel Waroquier (UGent) , Anita Buekenhoudt, Ivo Vankelecom, et al.

(2011) CATALYSIS TODAY. 168(1). p.17-27
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Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites

David Lesthaeghe (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2010) Proceedings IZC-IMMS 2010. p.699-700
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The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison

Toon Verstraelen (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2010) Advances in the Implementation of Polarizable Force Fields for Molecular Simulations, workshop abstracts.
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Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors

Maarten Sabbe (UGent) , Marie-Françoise Reyniers (UGent) , Michel Waroquier (UGent) and Guy Marin (UGent)

(2010) CHEMPHYSCHEM. 11(1). p.195-210
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Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates

Diederica Claeys (UGent) , Christian Stevens (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2010)
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Crystalline Fe under TPa pressures: simple or complex?

Stefaan Cottenier (UGent) , Matt Probert, Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2010) Ψk Conference, Abstracts.
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Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition

Karen Hemelsoet (UGent) , Arno Nollet (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2010) Proceedings IZC-IMMS 2010. p.691-692
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QM metadynamics study on asparagine deamidation in proteins

Saron Catak (UGent) , Bart De Sterck (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) ACS National Meeting, 239th, Abstracts.
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Intramolecular pi-pi stacking interactions in 2-substituted N,N-dibenzylaziridinium ions and their regioselectivity in nucleophilic ring-opening reactions

Saron Catak (UGent) , Matthias D'hooghe (UGent) , Norbert De Kimpe (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) JOURNAL OF ORGANIC CHEMISTRY. 75(3). p.885-896
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Theoretical validation of a fully functional route to both ethene and propene formation for methanol-to-olefin conversion in H-ZSM-5

Jeroen Van der Mynsbrugge (UGent) , David Lesthaeghe (UGent) , Matthias Vandichel (UGent) , Veronique Van Speybroeck (UGent) and Michel Waroquier (UGent)

(2010)
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Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions

Maarten Sabbe (UGent) , Aäron Vandeputte (UGent) , Marie-Françoise Reyniers (UGent) , Michel Waroquier (UGent) and Guy Marin (UGent)

(2010) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 12(6). p.1278-1298
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Theoretical study of adsorption complexes in H-ZSM-5

Jeroen Van der Mynsbrugge (UGent) , Karen Hemelsoet (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) Netherlands Catalysis and Chemistry Conference, 11th, Abstracts. p.232-232
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Bond dissociation energies of organophosphorus compounds : an assessment of contemporary ab initio procedures

Karen Hemelsoet (UGent) , Frederick Van Durme, Veronique Van Speybroeck (UGent) , Marie-Françoise Reyniers (UGent) and Michel Waroquier (UGent)

(2010) JOURNAL OF PHYSICAL CHEMISTRY A. 114(8). p.2864-2873
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Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion

Matthias Vandichel (UGent) , David Lesthaeghe (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) JOURNAL OF CATALYSIS. 271(1). p.67-78
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Solvent effects on free radical polymerization reactions: the influence of water on the propagation rate of acrylamide and methacrylamide

Bart De Sterck (UGent) , Roel Vaneerdeweg, Filip Du Prez (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) MACROMOLECULES. 42(2). p.827-836
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Partitioning of the molecular density matrix over atoms and bonds

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Paul W Ayers and Michel Waroquier (UGent)

(2010) JOURNAL OF CHEMICAL PHYSICS. 132(16).
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On the identity of the radiation-induced stable alanine radical

Ewald Pauwels (UGent) , Hendrik De Cooman (UGent) , Michel Waroquier (UGent) , Eli O Hole and Einar Sagstuen

(2010) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 12(31). p.8733-8736
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TAMkin : a versatile package for vibrational analysis and chemical kinetics

An Ghysels (UGent) , Toon Verstraelen (UGent) , Karen Hemelsoet (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 50(9). p.1736-1750
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Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Paul W Ayers and Michel Waroquier (UGent)

(2010) Frontiers of Density Functional Theory, Abstracts.
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Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals

Mihaela Adeluta Tarpan (UGent) , Ewald Pauwels (UGent) , Henk Vrielinck (UGent) , Michel Waroquier and Freddy Callens (UGent)

(2010) JOURNAL OF PHYSICAL CHEMISTRY A. 114(47). p.12417-12426
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Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik Vanfleteren (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , PW Ayers and Michel Waroquier (UGent)

(2010) JOURNAL OF CHEMICAL PHYSICS. 133(23).
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QM Metadynamics study on peptide deamidation

Saron Catak (UGent) , Bart De Sterck (UGent) , Rosa E Bulo, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) Chemical Physics Congress IX, Abstracts.
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Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites

Jeroen Van der Mynsbrugge (UGent) , Karen Hemelsoet (UGent) , Matthias Vandichel (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) IZC16 & IMMS7, Abstracts. p.44-44
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Oxidation and reduction products of X irradiation at 10 K in sucrose single crystals: radical identification by EPR, ENDOR, and DFT

Hendrik De Cooman (UGent) , Ewald Pauwels (UGent) , Henk Vrielinck (UGent) , Einar Sagstuen, Michel Waroquier (UGent) and Freddy Callens (UGent)

(2010) JOURNAL OF PHYSICAL CHEMISTRY B. 114(1). p.666-674
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Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm

Diederica Claeys (UGent) , Toon Verstraelen (UGent) , Ewald Pauwels (UGent) , Christian Stevens (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) JOURNAL OF PHYSICAL CHEMISTRY A. 114(25). p.6879-6887
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Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates

Diederica Claeys (UGent) , Christian Stevens (UGent) , Bart Roman (UGent) , Pieter Van de Caveye, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) ORGANIC & BIOMOLECULAR CHEMISTRY. 8(16). p.3644-3654
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How does alkene epoxidation with TBHP occur in MIL-47?

Matthias Vandichel (UGent) , Karen Leus (UGent) , Ilke Muylaert (UGent) , Pascal Van Der Voort (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) Metal Organic Framework Conference, Abstracts. p.283-283
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Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Jeroen Van der Mynsbrugge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) Metal Organic Frameworks, Proceedings.
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First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants

Veronique Van Speybroeck (UGent) , Jeroen Van der Mynsbrugge (UGent) , Matthias Vandichel (UGent) , Karen Hemelsoet (UGent) , David Lesthaeghe (UGent) and Michel Waroquier (UGent)

(2010) European Nanoporous Materials Institute of Excellence, 1st International workshop, Abstracts. p.38-38
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Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

Veronique Van Speybroeck (UGent) , Louis Vanduyfhuys (UGent) , Toon Verstraelen (UGent) , Matthias Vandichel (UGent) , Jeroen Van der Mynsbrugge (UGent) and Michel Waroquier (UGent)

(2010) Metal Organic Frameworks, Book of abstracts. p.194-194
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Modeling citronellal cyclization in Cu3BTC2 and UiO-66

Matthias Vandichel (UGent) , Stijn Cottenie (UGent) , Frederik Vermoortele, Dirk De Vos, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2010) Interuniversity Attraction Pole IAP P6/27 FS2 Annual Network Meeting, Abstracts. p.52-52
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Which role do excited states play in radiation damage to organic solid-state compounds?

Hendrik De Cooman (UGent) , Siv G. Aalbergsjø, Ewald Pauwels (UGent) , E. Sagstuen, E.O. Hole, Freddy Callens (UGent) and Michel Waroquier (UGent)

(2010)
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Direct-effect radiation chemistry of solid-state carbohydrates using EMR and DFT

Hendrik De Cooman (UGent) , Mihaela Adeluta Tarpan (UGent) , Ewald Pauwels (UGent) , Henk Vrielinck (UGent) , E Sagstuen, Michel Waroquier (UGent) and Freddy Callens (UGent)

(2010) Radiation Damage to DNA, 11th International workshop, Abstracts.

Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates

Experimental and theoretical evidence for the promotional effect of acid sites on the diffusion of alkenes through small‐pore zeolites

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study

Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Dynamic interplay between defective UiO‐66 and protic solvents in activated processes

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Pillared-layered metal-organic frameworks for mechanical energy storage applications

A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion

Ab initio evaluation of Henry coefficients using importance sampling

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Non-covalent force field expressed in terms of spherical density functions

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks

The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Theoretical tool box for a better catalytic understanding

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Ab initio study of the trapping of polonium on noble metals

Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach

On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K

Minimal basis iterative stockholder : atoms in molecules for force-field development

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature

Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework

Normal mode analysis of macromolecular systems with the mobile block Hessian method

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects : a theoretical rationalization

Advances in theory and their application within the field of zeolite chemistry

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

A comparison of barostats for the mechanical characterization of metal-organic frameworks

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes

Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13

How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol

Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1

PPV polymerization through the Gilch route: diradical character of monomers

Au@UiO-66 : a base free oxidation catalyst

Au@UiO-66 : a base free oxidation catalyst

Charge transfer in polarizable force fields: importance of the electronic kinetic energy

Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites

Solved?: the reductive radiation chemistry of alanine

Active site engineering of Metal-Organic-Frameworks guided by molecular modeling

Modeling aldol condensations in UiO-66 type materials

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study

Critical analysis of the accuracy of models predicting or extracting liquid structure information

Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis

New quasi-1D materials: DFT-study of breathing metal-organic frameworks

Vanadium metal-organic frameworks : structures and applications

Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach

Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems

Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate

Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach

Au@UiO-66 : a base free oxidation catalyst

Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions

Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study

Modelling the effect of linker substituents on reactions in MOFs

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics

Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34

ACKS2: atom-condensed Kohn Sham DFT approximated to second order

Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆

Room temperature radiation products in trehalose single crystals : EMR and DFT analysis