M. Waroquier

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

Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT

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

Poster

Conference / event / venue

The 11th International Workshop on Radiation Damage to DNA

Atlanta, Georgia, USA

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

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

B. De Sterck, S. Catak, 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

Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites

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

Poster

Conference / event / venue

IZC16 & IMMS7

Sorrento, Italy

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

CAMD Summer School 2010

Lyngby, Denmark

Saturday, 14 August, 2010 to Friday, 20 August, 2010

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

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

Poster

Conference / event / venue

Gordon Research Conference - Computational Chemistry

Les Diablerets, Switzerland

Sunday, 29 August, 2010 to Friday, 3 September, 2010

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