M. Waroquier

Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process

B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier

Poster

Conference / event / venue

11th International Conference on Theoretical Aspects of Catalysis

Berlin, Germany

Sunday, 11 June, 2006 to Wednesday, 14 June, 2006

The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

11th International Conference on Theoretical Aspects of Catalysis

Berlin, Germany

Sunday, 11 June, 2006 to Wednesday, 14 June, 2006

Ab Initio Rate Coefficients for H-abstraction reactions

M. Sabbe, A.G. Vandeputte, M-F. Reyniers, G.B. Marin, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

FOMMS (Foundations of Molecular Modeling and Simulation)

Semiahmoo Resort, US

Sunday, 9 July, 2006 to Friday, 14 July, 2006

Formation of Structural Defects in Poly(Vinyl Chloride): a Microscopic Investigation

K. Van Cauter, B. Van den Bossche, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

International Symposium on Radical Polymerization: Kinetics and Mechanism

Il Ciocco (Lucca) Tuscany, Italy

Sunday, 3 September, 2006 to Friday, 8 September, 2006

Theoretical study on elementary reactions in the methanol-to-olefin process

D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier

Poster

Conference / event / venue

2006 AIChE annual meeting

San Francisco, California, USA

Sunday, 12 November, 2006 to Friday, 17 November, 2006

From gem-methylation to olefin elimination in the MTO process

A. Horré, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier

Poster

Conference / event / venue

VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII)

Noordwijkerhout, The Netherlands

Monday, 5 March, 2007 to Wednesday, 7 March, 2007

Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals

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

Poster

Conference / event / venue

Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals

Oxford, UK

Sunday, 25 March, 2007 to Thursday, 29 March, 2007

Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical

E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Progress in ab initio modelling of biomolecules: towards computational spectroscopy

Rome, Italy

Monday, 2 April, 2007 to Wednesday, 4 April, 2007

How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units

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

Poster

Conference / event / venue

Doctoral Symposium

Ghent Univeristy, Faculty of Engineering, Ghent, Belgium

Tuesday, 24 April, 2007

Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks

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

Poster

Conference / event / venue

Doctoral Symposium

Ghent Univeristy, Faculty of Engineering, Ghent, Belgium

Tuesday, 24 April, 2007

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