Ab-initio investigation of chalcogen defects doped in alkali halides
Poster
Conference / event / venue
Quantum Chemistry in Belgium: 6th meeting (QCB6)
Ghent, Belgium
Friday, 21 November, 2003
V. Van Speybroeck
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations
Poster
Conference / event / venue
Quantum Chemistry in Belgium: 6th meeting (QCB6)
Ghent, Belgium
Friday, 21 November, 2003
DFT-based Reactivity Indices within Radical Reactions
Poster
Conference / event / venue
Doctoral Symposium
Ghent Univeristy, Faculty of Engineering, Ghent, Belgium
Wednesday, 3 December, 2003
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations
Poster
Conference / event / venue
Doctoral Symposium
Ghent Univeristy, Faculty of Engineering, Ghent, Belgium
Wednesday, 3 December, 2003
A Closer Look at Chemical Reactivity and Reaction Mechanisms using DFT-based Reactivity Indices
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
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
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
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
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
Poster
Conference / event / venue
Reactivity Symposium, Theoretical aspects of reactivity
Brussels, Belgium
Tuesday, 5 April, 2005 to Thursday, 7 April, 2005
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