IUAP VII

IUAP VII

Content

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Project funding (ZAP restricted)

Promotore(n): V. Van Speybroeck

Financierende instantie: BELSPO

Data: 01/04/2012 to 30/09/2017

Bedrag: €500.000,00

Personeel: J. Durdevic, H. Goossens, D. Hertsen, P. Cnudde, S. Cottenier, L. Vanduyfhuys

Title: Functional Supramolecular Systems (FS2)

Partner CMM: V. Van Speybroeck Coördinator: D. De Vos (KULeuven)

TIER1

2016-35 DFT study of reaction paths in zeolite-catalyzed 2-hexene cracking / Period: 15/08/2016 to 31/12/2016 / Node days: 4536 days / Users: P. Cnudde, S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge / Remaining days: 4536 days

IAP VII P7/05 B/12909/*

DFT study of reaction paths in zeolite-catalyzed 2-hexene cracking / Period: 01/07/2016 to 31/10/2016 / Node days: 4536 days / Users: P. Cnudde / Remaining days: 4536 days

IAP VII P7/05 B/12909/*

Defect engineering in UiO-66: How linker defects affect the electronic structure. / Period: 01/07/2016 to 31/10/2016 / Node days: 4116 days / Users: A. De Vos / Remaining days: 4116 days

IAP VII P7/05 B/12909/*

Project publications (A1)

A.E.J. Hoffman, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Zeitschrift für Kristallographie - Crystalline Materials 234 (7-8), 529-545 (2019)

http://dx.doi.org/10.1515/zkri-2018-2154

J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Nature Communications 9, 4899 (2018)

http://dx.doi.org/10.1038/s41467-018-07298-4

R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Journal of Chemical Theory and Computation 14 (11), pp 5511–5526 (2018)

http://dx.doi.org/10.1021/acs.jctc.8b00725

I. Yarulina, K. De Wispelaere, S. Bailleul, J. Goetze, M. Radersma, E. Abou-Hamad, I. Vollmer, M. Goesten, B. Mezari, E.J.M. Hensen, J. S. Martínez-Espín, M. Morten, S. Mitchell, J. Perez-Ramirez, U. Olsbye, B.M. Weckhuysen, V. Van Speybroeck, F. Kapteijn, J. Gascon

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Nature Chemistry 10 (8), 804-812 (2018)

http://dx.doi.org/10.1038/s41557-018-0081-0

S.M.J. Rogge, S. Caroes, R. Demuynck, M. Waroquier, V. Van Speybroeck, A. Ghysels

The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks

Journal of Chemical Theory and Computation 14 (3), 1186-1197 (2018)

http://dx.doi.org/10.1021/acs.jctc.7b01134

J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

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

Chemical Science 9 (10), 2723-2732 (2018)

http://dx.doi.org/10.1039/C7SC04947A

L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks

Journal of Computational Chemistry 39 (16), p. 999-1011 (2018)

http://dx.doi.org/10.1002/jcc.25173

E. Birsen Boydas, G. Tanriver, M. D'Hooghe, H-J. Ha, V. Van Speybroeck, S. Catak

Theoretical Insight into the Regioselective Ring-Expansions of Bicyclic Aziridinium Ions

Organic & Biomolecular Chemistry 16 (5), 796-806 (2018)

http://dx.doi.org/10.1039/C7OB02253K

C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck

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

ChemPhysChem 19 (4), 420-429 (2018)

http://dx.doi.org/10.1002/cphc.201701109

L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck

Thermodynamic insight into stimuli-responsive behavior of soft porous crystals

Nature Communications 9, 1, 204 (2018)

http://dx.doi.org/10.1038/s41467-017-02666-y

A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Journal of Physical Chemistry C 122, 5, 2734-2746 (2018)

http://dx.doi.org/10.1021/acs.jpcc.7b11031

N. Piens, H. Goossens, D. Hertsen, S. Deketelaere, L. Crul, L. Demeurisse, J. De Moor, E. Van den Broeck, K. Mollet, K. Van Hecke, V. Van Speybroeck, M. D'Hooghe

Reactivity of 3-oxo-β-lactams with respect to primary amines - an experimental and computational approach

Chemistry - A European Journal 2017 (23), 1-9 (2017)

http://dx.doi.org/10.1002/chem.201703852

R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations

Journal of Chemical Theory and Computation (JCTC) 13 (12), 5861-5873 (2017)

http://dx.doi.org/10.1021/acs.jctc.7b01014

S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

Journal of Physical Chemistry C 121 (45), 25309-25322 (2017)

http://dx.doi.org/10.1021/acs.jpcc.7b08971

C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck

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

Journal of Catalysis 352, 401-414 (2017)

http://dx.doi.org/10.1016/j.jcat.2017.06.014

J. S. Martínez-Espín, K. De Wispelaere, T. V. Janssens, S. Svelle, K. P. Lillerud, P. Beato, V. Van Speybroeck, U. Olsbye

Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5

ACS Catalysis 7, 5773–5780 (2017)

http://dx.doi.org/10.1021/acscatal.7b01643

S. Smet, S. Vandenbrande, P. Verlooy, S. Kerkhofs, E. Breynaert, C. Kirschhock, C. Martineau, F. Taulelle, V. Van Speybroeck, J.A. Martens

Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer - PSS-1

Chemistry - A European Journal 23 (47), 11286-11293 (2017)

http://dx.doi.org/10.1002/chem.201701237

G. Wang, K. Leus, K. Hendrickx, J. Wieme, H. Depauw, Y-Y Liu, V. Van Speybroeck, P. Van der Voort

A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance

Dalton Transactions 46, 14356 (2017)

http://dx.doi.org/10.1039/C7DT02752D

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

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

ChemCatChem 9 (12), 2203-2210 (2017)

http://dx.doi.org/10.1002/cctc.201601689

S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon

Metal-organic and covalent organic frameworks as single-site catalysts

Chemical Society Reviews 46 (11), 3134-3184 (2017)

http://dx.doi.org/10.1039/C7CS00033B

P. Ramaswamy, J. Wieme, E. Alvarez, L. Vanduyfhuys, J.-P. Itié, P. Fabry, V. Van Speybroeck, C. Serre, P.G. Yot, G. Maurin

Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration

Journal of Materials Chemistry A 5 (22), 11047-11054 (2017)

http://dx.doi.org/10.1039/C7TA01559C

J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane

Journal of Catalysis 349, 136-148 (2017)

http://dx.doi.org/10.1016/j.jcat.2017.03.007

H.A. Houck, K. De Bruycker, S. Billiet, B. Dhanis, H. Goossens, S. Catak, V. Van Speybroeck, J.M. Winne, F. Du Prez

Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions

Chemical Science 8 (4), 3098-3108 (2017)

http://dx.doi.org/10.1039/c7sc00119c

J.J. Joos, K. Lejaeghere, K. Korthout, A. Feng, D. Poelman, P. F. Smet

Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy

Physical Chemistry Chemical Physics (PCCP) 19 (13), 9075-9085 (2017)

http://dx.doi.org/10.1039/C7CP00285H

A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere

Missing linkers: an alternative pathway to UiO-66 electronic structure engineering

Chemistry of Materials 29 (7), 3006–3019 (2017)

http://dx.doi.org/10.1021/acs.chemmater.6b05444

S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions

Journal of Chemical Theory and Computation (JCTC) 13 (1), 161–179 (2017)

http://dx.doi.org/10.1021/acs.jctc.6b00969

W. Debrouwer, D. Hertsen, T.S.A Heugebaert, E. Birsen Boydas, V. Van Speybroeck, S. Catak, C.V. Stevens

Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity

Journal of Organic Chemistry 82 (1), 188–201 (2017)

http://dx.doi.org/10.1021/acs.joc.6b02340

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

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

Journal of Catalysis 345, 53-69 (2017)

http://dx.doi.org/10.1016/j.jcat.2016.11.010

T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck

Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods

ChemPhysChem 17 (21), 3447–3459 (2016)

http://dx.doi.org/10.1002/cphc.201600734

T. Furuncuoğlu, B. Kura, S. Catak, H. Goossens, V. Van Speybroeck, M. Waroquier, V. Aviyente

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

European Polymer Journal 83, 67–76 (2016)

http://dx.doi.org/10.1016/j.eurpolymj.2016.08.010

I. Yarulina, S. Bailleul, A. Pustovarenko, J. Ruiz-Martinez, K. De Wispelaere, J. Hajek, B.M. Weckhuysen, K. Houben, M. Baldus, V. Van Speybroeck, F. Kapteijn, J. Gascon

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium

ChemCatChem 8 (19) 3057–3063 (2016)

http://dx.doi.org/10.1002/cctc.201600650

S. Clerick, E. De Canck, K. Hendrickx, V. Van Speybroeck, P. Van der Voort

Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support

Green Chemistry 18, 6035–6045 (2016)

http://dx.doi.org/10.1039/C6GC01494A

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Chemistry of Materials 28 (16), 5721-5732 (2016)

http://dx.doi.org/10.1021/acs.chemmater.6b01956

J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck

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

Journal of Physical Chemistry C 120 (27), 14934-14947 (2016)

http://dx.doi.org/10.1021/acs.jpcc.6b04422

M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck

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

CrystEngComm 18 (37), 7056-7069 (2016)

10.1039/C6CE01027J

L. Stassen, B. Bueken, H. Reinsch, J.F.M. Oudenhoven, D. Wouters, J. Hajek, V. Van Speybroeck, N. Stock, P.M. Vereecken, R. Van Schajik, D. De Vos, R. Ameloot

Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection

Chemical Science 7, 5827-5832 (2016)

http://dx.doi.org/10.1039/C6SC00987E

M. Filippousi, S. Turner, K. Leus, P.I. Siafaka, E.D. Tseligka, M. Vandichel, S.G. Nanaki, I.S. Vizirianakis, D.N. Bikiaris, P. Van der Voort, G. Van Tendeloo

Biocompatible Zr-based nanoscale MOFs coated with modified poly (epsilon-caprolactone) as anticancer drug carriers

International Journal of Pharmaceutics 509, 1-2, 208-218 (2016)

http://dx.doi.org/10.1016/j.ijpharm.2016.05.048

J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck

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

Journal of Catalysis 340, 227 - 235 (2016)

http://dx.doi.org/10.1016/j.jcat.2016.05.018

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

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

K. De Wispelaere, S. Bailleul, V. Van Speybroeck

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Catalysis Science & Technology 6, 2686 – 2705 (2016)

http://dx.doi.org/10.1039/C5CY02073E

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

Cutting the cost of carbon capture: a case for carbon capture and utilization

Faraday Discussions 192, 391-414 (2016)

http://dx.doi.org/10.1039/C6FD00031B

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

T.P. Sentfle, S. Hong, Md M. Islam, S.B. Kylasa, Y. Zheng, Y.K. Shin, C. Junkermeier, R. Engel-Herbert, M.J. Janik, H.M. Aktulga, T. Verstraelen, A. Grama, A.C.T. van Duin

The ReaxFF reactive force-field: development, applications and future directions

npj Computational Materials 2, 15011 (2016)

http://dx.doi.org/10.1038/npjcompumats.2015.11

K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez

Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy

ACS Catalysis 6, 1991-2002 (2016)

http://dx.doi.org/10.1021/acscatal.5b02139

S.L. Moors, B. Brigou, D. Hertsen, P. Balazs, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft

Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia

Journal of Organic Chemistry 81 (4), 1635-1644 (2016)

http://dx.doi.org/10.1021/acs.joc.5b02794

A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet

First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Inorganic Chemistry 55 (5), 2402–2412 (2016)

http://dx.doi.org/10.1021/acs.inorgchem.5b02805

T. De Meyer, I. Steyaert, K. Hemelsoet, R. Hoogenboom, V. Van Speybroeck, K. De Clerck

Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents

Dyes and Pigments 124 (2016), 249-257 (2016)

http://dx.doi.org/10.1016/j.dyepig.2015.09.007

S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck

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

Journal of Chemical Theory and Computation (JCTC) 11 (12), 5583-5597 (2015)

http://dx.doi.org/10.1021/acs.jctc.5b00748

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

B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster

Angewandte Chemie int. Ed. 127, 14118 –14123 (2015)

http://dx.doi.org/10.1002/anie.201505512

I. Lezcano-Gonzalez, D. Wragg, W. A. Slawinski, K. Hemelsoet, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, A. Beale

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

Journal of Physical Chemistry C 119 (43), 24393-24403 (2015)

http://dx.doi.org/10.1021/acs.jpcc.5b06875

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

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

I. Wauters, H. Goossens, E. Delbeke, K. Muylaert, B.I. Roman, K. Van Hecke, V. Van Speybroeck, C.V. Stevens

Beyond the diketopiperazine family with alternatively bridged brevianamide F analogues

Chemistry - A European Journal 80 (16), 8046-8054 (2015)

http://dx.doi.org/10.1021/acs.joc.5b01161

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

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

P. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, S. Catak, J. van Hest, V. Van Speybroeck, R. Hoogenboom

Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines

Journal of Polymer Science Part A: Polymer Chemistry 7 (17), 2711-2719 (2015)

http://dx.doi.org/10.1002/pola.27733

T. Verstraelen, P. Bultinck

Can The Electronegativity Equalization Method Predict Spectroscopic Properties?

Spectrochimica Acta Part A (Mol. & biomol.) 136 A, 76–80 (2015)

http://dx.doi.org/10.1016/j.saa.2013.10.124

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

H. Goossens, T.S.A Heugebaert, B. Dereli, M. Van Overtveldt, O. Karahan, I. Doğan, M. Waroquier, V. Van Speybroeck, V. Aviyente, S. Catak, C.V. Stevens

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

European Journal of Organic Chemistry 2015 (6), 1211–1217 (2015)

http://dx.doi.org/10.1002/ejoc.201403457

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

P.J.M. Bouten, D. Hertsen, M. Vergaelen, B. Monnery, M.A. Boerman, H. Goossens, S. Catak, J.C.M. van Hest, V. Van Speybroeck, R. Hoogenboom

Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer

Polymer Chemistry 6, 514-518 (2015)

http://dx.doi.org/10.1039/C4PY01373E

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

T. Verstraelen, S. Vandenbrande, P.W. Ayers

Direct Computation of Parameters for Accurate Polarizable Force Fields

Journal of Chemical Physics 141, 194144 (2014)

http://dx.doi.org/10.1063/1.4901513

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

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

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

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

E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers

The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1

Journal of Physical Chemistry B 118 (33), 9871-9880 (2014)

http://dx.doi.org/10.1021/jp505638w

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

S. Billiet, K. De Bruycker, F. Driessen, H. Goossens, V. Van Speybroeck, J. Winne, F. Du Prez

Triazolinediones enabling ultrafast and reversible click chemistry for facile design of healable and reshapable polymers

Nature Chemistry 6 (9), 815-821 (2014)

http://dx.doi.org/10.1038/nchem.2023

P. Tecmer, K. Boguslawski, P.A. Johnson, P.A. Limacher, M. Chan, T. Verstraelen, P.W. Ayers

Assessing The Accuracy Of New Geminal-Based Approaches

Journal of Physical Chemistry A 118 (39), 9058–9068 (2014)

http://dx.doi.org/10.1021/jp502127v

T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck

Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes

Dyes and Pigments 102, 241-250 (2014)

http://dx.doi.org/10.1016/j.dyepig.2013.10.048

A. Van Yperen-De Deyne, T. De Meyer, E. Pauwels, A. Ghysels, K. De Clerck, M. Waroquier, V. Van Speybroeck, K. Hemelsoet

Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics

Journal of Chemical Physics 140 (2014), 134105 (2014)

http://dx.doi.org/10.1063/1.4869937

Mi-Kyung Ji, D. Hertsen, D.-H. Yoon, H. Eum, H. Goossens, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, H.-J. Ha

Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate

Chemistry - An Asian Journal 2014 (9), 1060-1067 (2014)

http://dx.doi.org/10.1002/asia.201301551

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

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. 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

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

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

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

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

A. De Blieck, S. Catak, W. Debrouwer, J. Drabowicz, K. Hemelsoet, T. Verstraelen, M. Waroquier, V. Van Speybroeck, C. Stevens

Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields

European Journal of Organic Chemistry 2013 (6), 1058-1067 (2013)

http://dx.doi.org/10.1002/ejoc.201201437

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

K. Mollet, H. Goossens, N. Piens, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe

Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity

Chemistry - A European Journal 19 (10), 3383-3396 (2013)

http://dx.doi.org/10.1002/chem.201203314

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

A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente

Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds

Chemistry - A European Journal 18 (40), 12725-12732 (2012)

http://dx.doi.org/10.1002/chem.201200363

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

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

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

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

B. Dogan, S. Catak, V. Van Speybroeck, M. Waroquier, V. Aviyente

Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics

Polymer 53 (15), 3211-3219 (2012)

http://dx.doi.org/10.1016/j.polymer.2012.05.018

S. Stankovic, H. Goossens, S. Catak, M. Tezcan, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe

Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines

Journal of Organic Chemistry 77, 3181-3190 (2012)

http://dx.doi.org/10.1021/jo202637a

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

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

S. Stankovic, M. D'Hooghe, S. Catak, M. Waroquier, V. Van Speybroeck, N. De Kimpe, H-J. Ha

Regioselectivity in the ring opening of non-activated aziridines

Chemical Society Reviews 41, 643-665 (2012)

http://dx.doi.org/10.1039/C1CS15140A

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

Project related conferences, workshops, meetings & stays

EUROPACAT 2017

Sun, 27/08/2017 to Thu, 31/08/2017

Participants: V. Van Speybroeck, J. Hajek, P. Cnudde, C. Caratelli, S. Bailleul

FEARS2017

Wed, 15/02/2017

Participants: P. Cnudde

IAP Day 2016 - final meeting

Mon, 12/09/2016

Participants: J. Hajek, A. Ghysels, K. Lejaeghere, S. Bailleul, P. Cnudde, D. Hertsen, C. Caratelli, A. De Vos, S. Vandenbrande, V. Van Speybroeck

VASP training school

Wed, 31/08/2016 to Sat, 03/09/2016

Participants: P. Cnudde, K. Lejaeghere, C. Caratelli, S. Bailleul, A. De Vos, J. Hajek

International Workshop on Biomembrenes: The consequences of complexity

Tue, 16/08/2016 to Fri, 19/08/2016

Participants: A. Ghysels

WP2 meeting IAP

Fri, 17/06/2016

Participants: V. Van Speybroeck, C. Caratelli, S. Bailleul, K. De Wispelaere, A. De Vos, K. Hendrickx, K. Lejaeghere

Meeting with E. Coutino

Fri, 17/06/2016

Participants: A. De Vos, V. Van Speybroeck, A. Ghysels, K. Lejaeghere, K. De Wispelaere, C. Caratelli, S. Bailleul, K. Hendrickx

IAP PL3 meeting

Tue, 01/03/2016

Participants: T. Verstraelen, A. De Vos, J. Wieme, S.M.J. Rogge, S. Vandenbrande, K. De Wispelaere

IAP Annual Meeting

Fri, 11/09/2015

Participants: S. Vandenbrande, V. Van Speybroeck, D. Hertsen, R. Demuynck, P. Cnudde, J. Hajek, L. Vanduyfhuys, K. De Wispelaere, D.E.P. Vanpoucke, T. Verstraelen, A. De Vos, S. Bailleul, J. Wieme, K. Hemelsoet, L. Joos

IAP - WP2 meeting

Mon, 11/05/2015

Participants: S.M.J. Rogge, S. Vandenbrande, L. Joos, M. Vandichel, J. Hajek, P. Cnudde, A. Van Yperen-De Deyne, K. De Wispelaere, M. Waroquier

WP2 'Supramolecular catalysis, photocatalysis and advanced separations'

Mon, 11/05/2015

Participants: S.M.J. Rogge, K. De Wispelaere, R. Demuynck, L. Joos, M. Vandichel, J. Hajek, S. Vandenbrande, P. Cnudde, A. Van Yperen-De Deyne, V. Van Speybroeck

IAP Baord Meeting

Thu, 07/05/2015

Participants: V. Van Speybroeck

Meeting @ EMAT

Tue, 31/03/2015

Participants: M. Vandichel

Meeting @ Ghent

Thu, 05/03/2015

Participants: V. Van Speybroeck, J. Hajek, M. Vandichel, M. Waroquier, K. Hemelsoet

NCCC XV

Mon, 02/03/2015 to Wed, 04/03/2015

Participants: P. Cnudde, M. Matton, B. Vernimmen, J. Hajek, K. Hendrickx, J. Van der Mynsbrugge, S. Bailleul

IAP Platform 3 Meeting - Multiscale modeling and model-guided design

Thu, 05/02/2015

Participants: V. Van Speybroeck, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, K. Hemelsoet, A. Van Yperen-De Deyne

Visit @ COK

Wed, 28/01/2015

Participants: L. Joos

MolSim 2015: Understanding Molecular Simulations

Mon, 05/01/2015 to Fri, 16/01/2015

Participants: S.M.J. Rogge, R. Demuynck, P. Cnudde

25th Winter School for Theoretical Chemistry and Spectroscopy

Mon, 08/12/2014 to Fri, 12/12/2014

Participants: P. Cnudde, J. Hajek

WATOC 2014

Sun, 05/10/2014 to Fri, 10/10/2014

Participants: T. De Meyer, T. Verstraelen, A. Ghysels, H. Goossens, L. Joos, M. Waroquier

Meeting at COK

Thu, 02/10/2014

Participants: V. Van Speybroeck, L. Joos

IAP Annual Meeting

Fri, 19/09/2014

Participants: S. Vandenbrande, L. Joos, D. Hertsen, S.L. Moors, K. Hemelsoet, D.E.P. Vanpoucke, A. Van Yperen-De Deyne, T. Bogaerts, T. De Meyer, M. Vandichel, A. Ghysels, T. Verstraelen, H. Goossens

P7/5 - PL3 meeting

Fri, 07/02/2014

Participants: S. Vandenbrande, V. Van Speybroeck, T. Verstraelen, L. Vanduyfhuys, A. Ghysels, D.E.P. Vanpoucke

IAP P7/05: WP2 "Supramolecular catalysis, photocatalysis and advanced separations" work meeting

Wed, 05/02/2014

Participants: V. Van Speybroeck, M. Waroquier, K. Hemelsoet, T. Verstraelen, L. Vanduyfhuys, S. Vandenbrande, J. Hajek, A. Ghysels, S.L. Moors

IAP FS2 - internal WP1 meeting

Thu, 30/01/2014

Participants: D. Hertsen, T. De Meyer, H. Goossens

Meeting @ COK

Thu, 09/01/2014

Participants: V. Van Speybroeck

Visit to Institut Charles Gerhardt Montpellier

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

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

Annual IAP Meeting

Wed, 18/09/2013

Participants: V. Van Speybroeck, M. Waroquier, J. Durdevic, D. Hertsen, T. De Meyer, H. Goossens, L. Vanduyfhuys, D.E.P. Vanpoucke, S.L. Moors, J. Van der Mynsbrugge, A. Van Yperen-De Deyne, M. Vandichel, T. Bogaerts, J. Hajek, T. Verstraelen, S. Vandenbrande, W. Dewitte

Meeting @ COK

Tue, 27/08/2013

Participants: M. Waroquier, J. Hajek, V. Van Speybroeck, M. Vandichel

Meeting at COK

Thu, 01/08/2013

Participants: L. Joos

Meeting at COK

Tue, 02/07/2013

Participants: L. Joos, V. Van Speybroeck

IAP P7/05: Coordination Committee/Partner Meeting

Fri, 31/05/2013

Participants: K. Hemelsoet

Visit to COK

Wed, 22/05/2013

Participants: L. Vanduyfhuys

Meeting at COK

Tue, 07/05/2013

Participants: L. Joos

Meeting at COK

Wed, 10/04/2013

Participants: L. Joos

Meeting at COK

Thu, 31/01/2013

Participants: L. Joos

Meeting @ CMM

Tue, 29/01/2013

Participants: M. Waroquier, V. Van Speybroeck, M. Vandichel

Brainstorming meeting (platform 1)

Wed, 23/01/2013

Participants: T. De Meyer, K. Hemelsoet, H. Goossens

IAP P7/05: WP2 work meeting

Tue, 22/01/2013

Participants: V. Van Speybroeck, S. Vandenbrande, L. Joos, M. Vandichel, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, L. Vanduyfhuys, A. Ghysels

Meeting @ COK

Fri, 11/01/2013

Participants: M. Vandichel, V. Van Speybroeck, M. Waroquier

Meeting at COK

Fri, 11/01/2013

Participants: L. Joos

IAP meeting Platform 3

Thu, 10/01/2013

Participants: M. Waroquier, V. Van Speybroeck, K. Hemelsoet, L. Vanduyfhuys, A. Ghysels

IAP Training module B1 'Integrated modeling methods for the molecular and supramolecular scales'

Thu, 29/11/2012 to Fri, 30/11/2012

Participants: K. Hemelsoet, S.L. Moors, T. Verstraelen, A. Ghysels, M. Vandichel, K. De Wispelaere, H. Goossens, J. Van der Mynsbrugge, T. De Meyer, L. Joos

Meeting at COK

Wed, 21/11/2012

Participants: L. Joos

Meeting at COK

Wed, 10/10/2012

Participants: L. Joos

IAP P7/05 kick-off meeting

Fri, 21/09/2012

Participants: V. Van Speybroeck, L. Joos, T. Bogaerts, S.L. Moors, L. Vanduyfhuys, A. Ghysels

Work meeting COK

Thu, 05/07/2012

Participants: V. Van Speybroeck, M. Waroquier, L. Joos

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IUAP VII

Primary tabs

Content

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Attachments (ZAP restricted field)

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TIER1

Project publications (A1)

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Postscript First

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Preface First

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