V. Van Speybroeck

Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective

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

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5

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

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates

D.D. Claeys, C.V. Stevens, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

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

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Development of metal organic frameworks as heterogeneous catalysts

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

Poster

Conference / event / venue

XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI)

Noordwijkerhout, The Netherlands

Monday, 1 March, 2010 to Wednesday, 3 March, 2010

Theoretical study of adsorption complexes in H-ZSM-5

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

Poster

Conference / event / venue

XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI)

Noordwijkerhout, The Netherlands

Monday, 1 March, 2010 to Wednesday, 3 March, 2010

Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites

D. Lesthaeghe, M. Waroquier, V. Van Speybroeck

Poster

Conference / event / venue

Frontiers of Chemistry (P042)

Paris, France

Friday, 21 May, 2010

Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)

K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck

Poster

Conference / event / venue

OCAS PhD Day

Zelzate, Belgium

Thursday, 10 June, 2010

Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms

Edinburgh, Scotland

Wednesday, 30 June, 2010 to Saturday, 3 July, 2010

QM Metadynamics Study on Succinimide Hydrolysis

S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck

Poster

Conference / event / venue

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms

Edinburgh, Scotland

Wednesday, 30 June, 2010 to Saturday, 3 July, 2010

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