M. Waroquier

Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT (invited talk)

H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens

Talk

Conference / event / venue

The 11th International Workshop on Radiation Damage to DNA

Atlanta, Georgia, USA

Saturday, 15 May, 2010 to Wednesday, 19 May, 2010

DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins

S. Catak, B. De Sterck, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck

Talk

Conference / event / venue

Quantum Chemistry in Belgium 9th edition (QCB9)

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective

M. Vandichel, J. Van der Mynsbrugge, T. Verstraelen, M. Maes, L. Alaerts, D. De Vos, M. Waroquier

Talk

Conference / event / venue

The 11th Netherlands Catalysis and Chemistry Conference (NCCC XI)

Noordwijkerhout, The Netherlands

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

QM metadynamics study on asparagine deamidation in proteins

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

Talk

Conference / event / venue

ACS Spring 2010 National Meeting & Exposition

San Francisco, California, USA

Wednesday, 17 March, 2010 to Thursday, 25 March, 2010

Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

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

Talk

Conference / event / venue

ACS Spring 2010 National Meeting & Exposition

San Francisco, California, USA

Wednesday, 17 March, 2010 to Thursday, 25 March, 2010

Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition

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

691-692

ISBN: 9788889976296

Talk

Conference / event / venue

IZC-IMMS 2010

Sorrento, Italy

Sunday, 4 July, 2010 to Friday, 9 July, 2010

Crystalline Fe under TPa pressures: simple or complex?

S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier

Talk

Conference / event / venue

International Conference on Advanced Materials Modeling (ICAMM 2010)

Institut des Matériaux Jean Rouxel, Université de Nantes, France

Thursday, 8 July, 2010 to Saturday, 10 July, 2010

First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants

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

Talk

Conference / event / venue

1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX)

Antwerp, Belgium

Monday, 4 October, 2010 to Tuesday, 5 October, 2010

QM Metadynamics Study on Peptide Deamidation

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

Talk

Conference / event / venue

Chemical Physics Congress-IX

Cesme, Izmir, Turkey

Thursday, 14 October, 2010 to Saturday, 16 October, 2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method

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

Talk

Conference / event / venue

North American Meeting on Industrial and Applied Mathematics (NAMIAM)

Huatulco, Mexico

Monday, 6 December, 2010 to Saturday, 11 December, 2010

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