ERC (KINPOR)

ERC (KINPOR)

Content

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SAP ref.

B/10761/02

Promotor(s)

V. Van Speybroeck

Description

First principle chemical kinetics in nanoporous materials
Contract 240483

Attachments (ZAP restricted field)

Contract 240483.pdf

Project funding (ZAP restricted)

Promotore(n): V. Van Speybroeck

Financierende instantie: The European Research Council Agency, ERC

Data: 01/01/2010 to 31/12/2014

Bedrag: €1.150.000,00

Personeel: B. De Sterck, J. Van der Mynsbrugge, L. Vanduyfhuys, S.L. Moors, T. Bogaerts, M. Vandichel, D.E.P. Vanpoucke, K. Hendrickx, R. Demuynck, A. Van Yperen-De Deyne

Title: First Principle Chemical Kinetics in Nanoporous Materials (KINPOR)

Project publications (A1)

K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier

Is the error on first-principles volume predictions absolute or relative?

Computational Materials Science 117, 390-396 (2016)

http://dx.doi.org/10.1016/j.commatsci.2016.01.039

T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers

Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development

Journal of Chemical Theory and Computation (JCTC) 12(8), 3894-3912 (2016)

http://dx.doi.org/10.1021/acs.jctc.6b00456

A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet

Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Theoretical Chemistry Accounts 135, 4, 102 (2016)

http://dx.doi.org/10.1007/s00214-016-1842-8

P.G. Yot, L. Vanduyfhuys, E. Alvarez, J. Rodriguez, J.-P. Itié, P. Fabry, N. Guillou, T. Devic, P.L. Llewellyn, V. Van Speybroeck, C. Serre, G. Maurin

Mechanical energy storage performance of an aluminum fumarate metal-organic framework

Chemical Science 7, 446-450 (2016)

http://dx.doi.org/10.1039/C5SC02794B

J.D. Nikolic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak

PPV Polymerization via the Gilch Route: Diradical Character of Monomers

Chemistry - A European Journal 21, 19176-19185 (2015)

http://dx.doi.org/10.1002/chem.201501900

A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck

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

Journal of Physical Chemistry C 119, 41, 23721-23734 (2015)

http://dx.doi.org/10.1021/acs.jpcc.5b06010

J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck

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

Journal of Catalysis 331, 1-12 (2015)

http://dx.doi.org/10.1016/j.jcat.2015.08.015

V. Van Speybroeck, K. Hemelsoet, L. Joos, M. Waroquier, R.G. Bell, C.R.A. Catlow

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

Chemical Society Reviews Vol. 44 , 7044-7111 (2015)

http://dx.doi.org/10.1039/C5CS00029G

T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck

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

CrystEngComm 17, 8612–8622 (2015)

http://dx.doi.org/10.1039/C5CE01388G

L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck

Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks

Molecular Simulation 41, 16-17, 1311-1328 (2015)

http://dx.doi.org/10.1080/08927022.2015.1048512

L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit

Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD)

Energy & Environmental Science 8, 2480-2491 (2015)

http://dx.doi.org/10.1039/C5EE01690H

M.W. Erichsen, K. De Wispelaere, K. Hemelsoet, S.L. Moors, T. Deconinck, M. Waroquier, S. Svelle, V. Van Speybroeck, U. Olsbye

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

Journal of Catalysis 328, 186-196 (2015)

http://dx.doi.org/10.1016/j.jcat.2015.01.013

T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck

The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting

Journal of Molecular Catalysis A: Chemical Vol. 406, 106-113 (2015)

10.1016/j.molcata.2015.05.020

K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

Chemistry - A European Journal 21 (26), 9385-9396 (2015)

http://dx.doi.org/10.1002/chem.201500473

T. Bogaerts, S. Wouters, P. Van der Voort, V. Van Speybroeck

Mechanistic investigation on the oxygen transfer with the manganese-salen complex

ChemCatChem 7 (17), 2711–2719 (2015)

http://dx.doi.org/10.1002/cctc.201500584

K. Leus, P. Concepcion, M. Vandichel, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort

Au@UiO-66: a base free oxidation catalyst

RSC Advances 5 (29), 22334–22342 (2015)

http://dx.doi.org/10.1039/C4RA16800C

L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck

QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input

Journal of Computational Chemistry 36, 13, 1015–1027 (2015)

http://dx.doi.org/10.1002/jcc.23877

M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck

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

CrystEngComm 17 (2), 395-406 (2015)

http://dx.doi.org/10.1039/C4CE01672F

M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck

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

Journal of Physical Chemistry B 118 (9), 2451–2470 (2014)

http://dx.doi.org/10.1021/jp411737s

V. Van Speybroeck, K. De Wispelaere, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, M. Waroquier

First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study

Chemical Society Reviews 43 (21), 7326-7357 (2014)

http://dx.doi.org/10.1039/C4CS00146J

D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck

Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles

Beilstein Journal of Nanotechnology 5, 1738–1748 (2014)

http://dx.doi.org/10.3762/bjnano.5.184

E. Verheyen, L. Joos, C. Martineau, C.J. Dawson, C. Weidenthaler, W. Schmidt, R. Yuan, E. Breynaerts, V. Van Speybroeck, M. Waroquier, F. Taulelle, M.M.J. Treacy, J.A. Martens, C. Kirschhock

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

Materials Horizons Vol. 1 , 582 - 587 (2014)

http://dr.doi.org/10.1039/c4mh00127c

M. Vandichel, S. Biswas, K. Leus, J. Paier, J. Sauer, T. Verstraelen, P. Van der Voort, M. Waroquier, V. Van Speybroeck

Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach

ChemPlusChem 79 (8), 1183–1197 (2014)

http://dx.doi.org/10.1002/cplu.201402007

P. Valvekens, M. Vandichel, M. Waroquier, V. Van Speybroeck, D. De Vos

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

Journal of Catalysis 317, 1–10 (2014)

http://dx.doi.org/10.1016/j.jcat.2014.06.006

P. Valvekens, D. Jonckheere, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, E. Smolders, D. Depla, D. Roeffaers, D. De Vos

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

Chemical Science 5 (11), 4517-4524 (2014)

http://dx.doi.org/10.1039/C4SC01731E

S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

Journal of Chemical Physics 140, 241103 (2014)

http://dx.doi.org/10.1063/1.4885815

J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck

Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations

ChemCatChem 6 (7), 1906-1918 (2014)

http://dx.doi.org/10.1002/cctc.201402146

P.G. Yot, Z. Boudene, J. Macia, D. Granier, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, T. Devic, C. Serre, G. Ferey, N. Stock, G. Maurin

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

Chemical Communications 50, 9462-9464 (2014)

http://dx.doi.org/10.1039/c4cc03853c

I. Lezcano-Gonzalez, U. Deka, A. Van Yperen-De Deyne, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, B.M. Weckhuysen, A.M. Beale

Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems

Physical Chemistry Chemical Physics (PCCP) 16, 1639-1650 (2014)

http://dx.doi.org/10.1039/C3CP54132K

P. Van der Voort, K. Leus, Y-Y Liu, M. Vandichel, V. Van Speybroeck, M. Waroquier, S. Biswas

Vanadium Metal-Organic Frameworks: Structures and Applications

New Journal of Chemistry 38, 1853-1867 (2014)

http://dx.doi.org/10.1039/C3NJ01130E

K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B. De Sterck, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck

Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations

Chemistry - A European Journal 19, 49, 16595-16606 (2013)

http://dx.doi.org/10.1002/chem.201301965

S. Biswas, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

Journal of Physical Chemistry C 117 (44), 22784–22796 (2013)

http://dx.doi.org/10.1021/jp406835n

S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck

Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5

ACS Catalysis 2013 (3), 2556–2567 (2013)

http://dx.doi.org/10.1021/cs400706e

F. Vermoortele, B. Bueken, G. Le Bars, B. Van de Voorde, M. Vandichel, K. Houthoofd, A. Vimont, M. Daturi, M. Waroquier, V. Van Speybroeck, C. Kirschhock, D. De Vos

Synthesis modulation as a tool to increase the catalytic activity of MOFs: the unique case of UiO-66(Zr)

JACS (Journal of the American Chemical Society) 135 (31), 11465–11468 (2013)

http://dx.doi.org/10.1021/ja405078u

Y-Y Liu, K. Leus, T. Bogaerts, K. Hemelsoet, E. Bruneel, V. Van Speybroeck, P. Van der Voort

Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene

ChemCatChem 5 (12), 3657–3664 (2013)

http://dx.doi.org/10.1002/cctc.201300529

T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, F. Lynen, V. Van Speybroeck, P. Van der Voort

Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach

Chemical Communications 2013 (49), 8021-8023 (2013)

http://dx.doi.org/10.1039/C3CC44473B

M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck

Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization

Journal of Catalysis 305, 118-129 (2013)

http://dx.doi.org/10.1016/j.jcat.2013.04.017

J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Chemistry - A European Journal 19 (35), 11568-11576 (2013)

http://dx.doi.org/10.1002/chem.201301272

K. Hemelsoet, J. Van der Mynsbrugge, K. De Wispelaere, M. Waroquier, V. Van Speybroeck

Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

ChemPhysChem 14 (8),1526-1545 (2013)

http://dx.doi.org/10.1002/cphc.201201023

K. Leus, G. Vanhaelewyn, T. Bogaerts, Y-Y Liu, F. Esquivel, F. Callens, G.B. Marin, V. Van Speybroeck, H. Vrielinck, P. Van der Voort

Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst

Catalysis Today 208, 97-105 (2013)

http://dx.doi.org/10.1016/j.cattod.2012.09.037

Y-Y Liu, R. Decadt, T. Bogaerts, K. Hemelsoet, A.M. Kaczmarek, D. Poelman, M. Waroquier, V. Van Speybroeck, R. Van Deun, P. Van der Voort

Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study

Journal of Physical Chemistry C 117 (21), 11302–11310 (2013)

http://dx.doi.org/10.1021/jp402154q

J. De Decker, T. Bogaerts, I. Muylaert, S. Delahaye, F. Lynen, V. Van Speybroeck, A. Verberckmoes, P. Van der Voort

Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: a highly enantioselective and stable asymmetric epoxidation catalyst

Materials Chemistry and Physics 141 (2013), 967-972 (2013)

http://dx.doi.org/10.1016/j.matchemphys.2013.06.035

A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit

On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53

Journal of Physical Chemistry C 117, 11540-11554 (2013)

http://dx.doi.org/10.1021/jp311601q

K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck

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

Journal of Catalysis 305, 76-80 (2013)

http://dx.doi.org/10.1016/j.jcat.2013.04.015

T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier

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

Journal of Chemical Theory and Computation (JCTC) 9 (5), 2221–2225 (2013)

http://dx.doi.org/10.1021/ct4000923

Y-Y Liu, S. Couck, M. Vandichel, M. Grzywa, K. Leus, S. Biswas, D. Volkmer, J. Gascon, F. Kapteijn, J.F.M. Denayer, M. Waroquier, V. Van Speybroeck, P. Van der Voort

New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity

Inorganic Chemistry 52 (1), 113-120 (2013)

http://dx.doi.org/10.1021/ic301338a

T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier

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

Journal of Chemical Physics 138 (7), 07408 (2013)

http://dx.doi.org/10.1063/1.4791569

V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, Q. Qian, J. Van der Mynsbrugge, B. De Sterck, B.M. Weckhuysen, M. Waroquier

Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

ChemCatChem 5 (1), 173-184 (2013)

http://dx.doi.org/10.1002/cctc.201200580

M. Ide, M. El-Roz, E. De Canck, A. Vicente, T. Planckaert, T. Bogaerts, I. Van Driessche, F. Lynen, V. Van Speybroeck, F. Thibault-Starzyk, P. Van der Voort

Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols

Physical Chemistry Chemical Physics (PCCP) 15, 642-650 (2013)

http://dx.doi.org/10.1039/C2CP42811C

E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens

Design of zeolite by inverse sigma transformation

Nature Materials 11 (12), 1059-1064 (2012)

http://dx.doi.org/10.1038/nmat3455

K. Leus, S. Couck, M. Vandichel, G. Vanhaelewyn, Y-Y Liu, G.B. Marin, I. Van Driessche, D. Depla, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort

Synthesis, characterization and sorption properties of NH2-MIL-47

Physical Chemistry Chemical Physics (PCCP) 14, 15562–15570 (2012)

http://dx.doi.org/10.1039/C2CP42137B

S. Heylen, L. Joos, V. Van Speybroeck, C. Kirschhock, J.A. Martens

Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid

Angewandte Chemie int. Ed. 51 (44), 11010-11013 (2012)

http://dx.doi.org/10.1002/ange.201205636

M. Vandichel, K. Leus, P. Van der Voort, M. Waroquier, V. Van Speybroeck

Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide

Journal of Catalysis 294, 1-18 (2012)

http://dx.doi.org/10.1016/j.jcat.2012.06.002

M. Van Houteghem, T. Verstraelen, A. Ghysels, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

Journal of Chemical Physics 137 (10), 104506 (2012)

http://dx.doi.org/10.1063/1.4749929

J. Van der Mynsbrugge, M. Visur, U. Olsbye, P. Beato, M. Bjørgen, V. Van Speybroeck, S. Svelle

Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts

Journal of Catalysis 292, 201-212 (2012)

http://dx.doi.org/10.1016/j.jcat.2012.05.015

T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier

The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes

Chemical Physics Letters 545, 138-143 (2012)

http://dx.doi.org/10.1016/j.cplett.2012.07.028

L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck

Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Journal of Chemical Theory and Computation (JCTC) 8 (9), 3217-3231 (2012)

http://dx.doi.org/10.1021/ct300172m

A. Ghysels, M. Vandichel, T. Verstraelen, M. van der Veen, D. De Vos, M. Waroquier, V. Van Speybroeck

Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system

Theoretical Chemistry Accounts 131 (7) 1234-1246 (2012)

http://dx.doi.org/10.1007/s00214-012-1234-7

Y-Y Liu, K. Leus, M. Grzywa, D. Weinberger, K. Strubbe, H. Vrielinck, R. Van Deun, D. Volkmer, V. Van Speybroeck, P. Van der Voort

Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3)

European Journal of Inorganic Chemistry (16) 2819 - 2827 (2012)

http://dx.doi.org/10.1002/ejic.201101099

F. Vermoortele, M. Vandichel, B. Van de Voorde, R. Ameloot, M. Waroquier, V. Van Speybroeck, D. De Vos

Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks

Angewandte Chemie int. Ed. 51(20), 4887-4890 (2012)

http://dx.doi.org/10.1002/anie.201108565

S.K. Burger, M. Lacasse, T. Verstraelen, J.A. Drewry, P.T. Gunning, P.W. Ayers

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds

Journal of Chemical Theory and Computation (JCTC) 8 (2), 554-562 (2012)

http://dx.doi.org/10.1021/ct2007742

J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

Journal of Physical Chemistry C 116 (9), 5499-5508 (2012)

http://dx.doi.org/10.1021/jp2123828

T. Verstraelen, S.V. Sukhomlinov, V. Van Speybroeck, M. Waroquier, K. Smirnov

Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models

Journal of Physical Chemistry C 116 (1), 490–504 (2012)

http://dx.doi.org/10.1021/jp210129r

K. Leus, M. Vandichel, Y-Y Liu, I. Muylaert, J. Musschoot, H. Vrielinck, F. Callens, G.B. Marin, C. Detavernier, Y.Z. Khimyak, M. Waroquier, V. Van Speybroeck, P. Van der Voort

The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene

Journal of Catalysis 285 (1) 196-207 (2012)

http://dx.doi.org/10.1016/j.jcat.2011.09.014

T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier

Assessment of atomic charge models for gas-phase computations on polypeptides

Journal of Chemical Theory and Computation (JCTC) 8 (2), 661-676 (2012)

http://dx.doi.org/10.1021/ct200512e

K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier

Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34

Catalysis Today 177 (1), 12-24 (2011)

http://dx.doi.org/10.1016/j.cattod.2011.05.040

S. Catak, K. Hemelsoet, L. Hermosilla, M. Waroquier, V. Van Speybroeck

Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

Chemistry - A European Journal 17 (43), 12027–12036 (2011)

http://dx.doi.org/10.1002/chem.201100712

K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier

Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34

Chemistry - A European Journal 17(3) 9083–9093 (2011)

http://dx.doi.org/10.1002/chem.201100920

T. Verstraelen, P. Bultinck, V. Van Speybroeck, P.W. Ayers, D. Van Neck, M. Waroquier

The significance of parameters in charge equilibration models

Journal of Chemical Theory and Computation (JCTC) 7 (6), 1750-1764 (2011)

http://dx.doi.org/10.1021/ct200006e

B. De Moor, A. Ghysels, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

Journal of Chemical Theory and Computation (JCTC) 7(4), 1090-1101 (2011)

http://dx.doi.org/10.1021/ct1005505

M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck

Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth

Journal of Chemical Theory and Computation (JCTC) 7, 1045-1061 (2011)

http://dx.doi.org/10.1021/ct100538c

A. Depla, E. Verheyen, A. Verfeyken, M. Van Houteghem, K. Houthoofd, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens

UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate

Journal of Physical Chemistry C 115(22), 11077-11088 (2011)

http://dx.doi.org/10.1021/jp109901v

V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, A. Ghysels, G.B. Marin, M. Waroquier

First principle kinetic studies of zeolite-catalyzed methylation reactions

JACS (Journal of the American Chemical Society) 133 (4), 888–899 (2011)

http://dx.doi.org/10.1021/ja1073992

A. Ghysels, H. Lee Woodcock III, J.D. Larkin, B.T. Miller, Y. Shao, J. Kong, D. Van Neck, V. Van Speybroeck, M. Waroquier, B.R. Brooks

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Journal of Chemical Theory and Computation (JCTC) 7 (2), 496–514 (2011)

http://dx.doi.org/10.1021/ct100473f

D. Lesthaeghe, J. Van der Mynsbrugge, M. Vandichel, M. Waroquier, V. Van Speybroeck

Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5

ChemCatChem 3 (1), 208-212 (2011)

http://dx.doi.org/10.1002/cctc.201000286

A. Ghysels, T. Verstraelen, K. Hemelsoet, M. Waroquier, V. Van Speybroeck

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

Journal of Chemical Information and Modeling (JCIM) 50 (9), 1736–1750 (2010)

http://dx.doi.org/10.1021/ci100099g

K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort

The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation

Chemical Communications 46, 5085-5087 (2010)

http://dx.doi.org/10.1039/C0CC01506G

Project related conferences, workshops, meetings & stays

DZA-meeting

Tue, 07/10/2014

Participants: J. Van der Mynsbrugge, K. De Wispelaere, J. Hajek, M. Vandichel, P. Cnudde, T. Bogaerts, A. Van Yperen-De Deyne, D.E.P. Vanpoucke, K. Hemelsoet

FEZA 2014

Mon, 08/09/2014 to Thu, 11/09/2014

Participants: K. Hemelsoet, T. Bogaerts, P. Cnudde, S.L. Moors

5th International conference on advanced nanomaterials

Wed, 02/07/2014 to Fri, 04/07/2014

Participants: V. Van Speybroeck

ICTAC-15

Mon, 30/06/2014 to Fri, 04/07/2014

Participants: K. De Wispelaere, T. Bogaerts, J. Van der Mynsbrugge, K. Hemelsoet

15th NCCC conference

Mon, 10/03/2014 to Wed, 12/03/2014

Participants: K. Hemelsoet, S.L. Moors, K. De Wispelaere, T. Bogaerts, J. Hajek, T. Deconinck, P. Cnudde, T. Van Den Heede

Visit to Ruhr University Bochum

Thu, 20/02/2014 to Fri, 21/02/2014

Participants: V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen

VSC user day

Thu, 16/01/2014

Participants: L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, V. Van Speybroeck, A. Van Yperen-De Deyne, S.L. Moors, J. Jaeken, M. Sluydts

MOLSIM tutorial

Sun, 05/01/2014 to Fri, 17/01/2014

Participants: D. Hertsen, J. Hajek, K. Hendrickx

Visit to Institut Charles Gerhardt Montpellier

Tue, 01/10/2013 to Thu, 03/10/2013

Participants: T. Verstraelen, V. Van Speybroeck, L. Vanduyfhuys

DFT 2013

Mon, 09/09/2013 to Fri, 13/09/2013

Participants: D.E.P. Vanpoucke, T. Verstraelen

SR User Meeting 2013

Wed, 04/09/2013 to Thu, 05/09/2013

Participants: T. Bogaerts

Molecular Kinetics 2013

Mon, 02/09/2013 to Thu, 05/09/2013

Participants: S.L. Moors

Nanoporous Materials & Their Applications

Sat, 10/08/2013 to Sun, 11/08/2013

Participants: J. Van der Mynsbrugge

IZC-17

Sun, 07/07/2013 to Fri, 12/07/2013

Participants: L. Joos, J. Van der Mynsbrugge

10th Congress on Catalysis Applied to Fine Chemicals

Sat, 15/06/2013 to Thu, 20/06/2013

Participants: T. Bogaerts

MACADEMIA Workshop

Tue, 11/06/2013 to Wed, 12/06/2013

Participants: T. Verstraelen, M. Vandichel, L. Vanduyfhuys

Belgian Physical Society Meeting

Wed, 22/05/2013

Participants: D.E.P. Vanpoucke

Annual meeting Belgian Ceramic Society

Fri, 19/04/2013

Participants: D.E.P. Vanpoucke

NCCC-XIV

Mon, 11/03/2013 to Wed, 13/03/2013

Participants: T. Bogaerts, K. De Wispelaere, Y. Aelbrecht

Hybrid Materials 2013

Sun, 03/03/2013 to Thu, 07/03/2013

Participants: M. Waroquier, M. Vandichel

Work meeting KULeuven

Tue, 29/01/2013

Participants: S. Cottenier, D.E.P. Vanpoucke

Visit University of Amsterdam

Tue, 25/09/2012 to Wed, 26/09/2012

Participants: V. Van Speybroeck

Visit Oxfordshire

Sun, 05/08/2012 to Thu, 09/08/2012

Participants: T. Bogaerts

ICTAC-14

Tue, 26/06/2012 to Sat, 30/06/2012

Participants: M. Waroquier, V. Van Speybroeck, K. Hemelsoet, T. Verstraelen, L. Vanduyfhuys, J. Van der Mynsbrugge, M. Vandichel, S.L. Moors, T. Bogaerts, L. Joos, W. Dewitte

NCCC-XIII

Mon, 05/03/2012 to Wed, 07/03/2012

Participants: T. Bogaerts, K. De Wispelaere, L. Joos, J. Van der Mynsbrugge

Molsim-2012

Mon, 09/01/2012 to Fri, 20/01/2012

Participants: T. De Meyer, K. De Wispelaere, L. Joos, T. Bogaerts

Talk TUMunchen

Mon, 09/01/2012 to Tue, 10/01/2012

Participants: V. Van Speybroeck, M. Waroquier

Visit Oslo University

Wed, 16/11/2011 to Fri, 18/11/2011

Participants: V. Van Speybroeck, J. Van der Mynsbrugge, K. De Wispelaere

Visit Oslo University

Tue, 15/02/2011 to Thu, 17/02/2011

Participants: V. Van Speybroeck, J. Van der Mynsbrugge

EMNIX talk

Tue, 05/10/2010

Participants: V. Van Speybroeck

ERC workshop

Tue, 14/09/2010

Participants: V. Van Speybroeck

MOF2010

Sat, 04/09/2010 to Thu, 09/09/2010

Participants: L. Vanduyfhuys, M. Vandichel, V. Van Speybroeck

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