M. Waroquier

DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices

N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier

Poster

Conference / event / venue

7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15

Antwerp, Belgium

Sunday, 6 September, 2009 to Friday, 11 September, 2009

Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion

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

Poster

Conference / event / venue

International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV

Stockholm, Sweden

Sunday, 13 September, 2009 to Friday, 18 September, 2009

Ab-initio study of Cr(CN)6 centers in NaCl crystals

A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Comp.Chemistry Summer School

Essen, Germany

Tuesday, 22 September, 2009 to Friday, 25 September, 2009

DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices

N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier

Poster

Conference / event / venue

Comp.Chemistry Summer School

Essen, Germany

Tuesday, 22 September, 2009 to Friday, 25 September, 2009

DFT insight into the mechanism towards the synthesis of the conjugated electroluminescent polymer PPV

L. Hermosilla, V. Van Speybroeck, M. Waroquier, D. Vanderzande

Poster

Conference / event / venue

IAP-PAI P6/27 Annual Meeting

Leuven, Belgium

Monday, 14 December, 2009 to Tuesday, 15 December, 2009

Which role do excited states play in radiation damage to organic solid-state compounds?

H. De Cooman, S.G. Aalbergsjø, E. Pauwels, E. Sagstuen, E.O. Hole, F. Callens, M. Waroquier

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

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

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