M. Waroquier

A Closer Look at Chemical Reactivity and Reaction Mechanisms using DFT-based Reactivity Indices

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

Poster

Conference / event / venue

15th Canadian Symposium of Theoretical Chemistry (CSTC)

Quebec, Canada

Saturday, 10 July, 2004 to Wednesday, 14 July, 2004

Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices

F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Molecular Quantum Mechanics conference : The No Nonsense Path to Progress

Cambridge, UK

Saturday, 24 July, 2004 to Thursday, 29 July, 2004

Ab initio study on the chemical properties and possible applications of amine-functionalized zeolites

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

Poster

Conference / event / venue

Mu-TheoChem, Modelling and Understanding in Theoretical Chemistry

Lucca, Italy

Sunday, 1 August, 2004 to Wednesday, 4 August, 2004

Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models

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

Poster

Conference / event / venue

VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI)

Noordwijkerhout, The Netherlands

Monday, 7 March, 2005 to Wednesday, 9 March, 2005

DFT inverstigation of alkoxide versus alkylammonium formation in amine-substituted zeolites

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

Poster

Conference / event / venue

VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI)

Noordwijkerhout, The Netherlands

Monday, 7 March, 2005 to Wednesday, 9 March, 2005

An Evaluation of the Influence of the Level of Theory on DFT-based Reactivity Descriptors

K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier

Poster

Conference / event / venue

Reactivity Symposium, Theoretical aspects of reactivity

Brussels, Belgium

Tuesday, 5 April, 2005 to Thursday, 7 April, 2005

A new class of density functionals, based on the energy-dependence of the electronic self-energy

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

Poster

Conference / event / venue

DFT2005

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

Coupling of electrons to RPA excitations in atoms

S. Verdonck, D. Van Neck, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

DFT2005

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments

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

Poster

Conference / event / venue

DFT2005

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

First-principles calculation of EPR parameters in extended periodic systems

R. Declerck, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

DFT2005

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

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