Ab-initio investigation of chalcogen defects doped in alkali halide lattices F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Doctoral SymposiumGhent Univeristy, Faculty of Engineering, Ghent, BelgiumWednesday, 30 April, 2003 Read more about Ab-initio investigation of chalcogen defects doped in alkali halide lattices
Comparative study of reactivity indices and kinetics of free radical polymerisation reactions K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier PosterConference / event / venue DFT2003 conference: "The applications of Density Functional Theory in Chemistry and PhysicsBrussels, BelgiumSunday, 7 September, 2003 to Friday, 12 September, 2003 Read more about Comparative study of reactivity indices and kinetics of free radical polymerisation reactions
Probing the structure of similar radicals in glucose, fructose and sorbose E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier PosterConference / event / venue DFT2003 conference: "The applications of Density Functional Theory in Chemistry and PhysicsBrussels, BelgiumSunday, 7 September, 2003 to Friday, 12 September, 2003 Read more about Probing the structure of similar radicals in glucose, fructose and sorbose
Ab initio investigation of chalcogen defects doped in alkali halides F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier PosterConference / event / venue DFT2003 conference: "The applications of Density Functional Theory in Chemistry and PhysicsBrussels, BelgiumSunday, 7 September, 2003 to Friday, 12 September, 2003 Read more about Ab initio investigation of chalcogen defects doped in alkali halides
Ab initio kinetic parameters of free radical polymerisation reactions K. Van Cauter, V. Van Speybroeck, B. Coussens, M. Waroquier PosterConference / event / venue DFT2003 conference: "The applications of Density Functional Theory in Chemistry and PhysicsBrussels, BelgiumSunday, 7 September, 2003 to Friday, 12 September, 2003 Read more about Ab initio kinetic parameters of free radical polymerisation reactions
Influence of variable moments of inertia in internal rotations in butane, pentane and hexane P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier PosterConference / event / venue DFT2003 conference: "The applications of Density Functional Theory in Chemistry and PhysicsBrussels, BelgiumSunday, 7 September, 2003 to Friday, 12 September, 2003 Read more about Influence of variable moments of inertia in internal rotations in butane, pentane and hexane
DFT-based Reactivity Indices within Radical Reactions K. Hemelsoet, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Quantum Chemistry in Belgium: 6th meeting (QCB6)Ghent, BelgiumFriday, 21 November, 2003 Read more about DFT-based Reactivity Indices within Radical Reactions
Ab-initio investigation of chalcogen defects doped in alkali halides F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Quantum Chemistry in Belgium: 6th meeting (QCB6)Ghent, BelgiumFriday, 21 November, 2003 Read more about Ab-initio investigation of chalcogen defects doped in alkali halides
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations D. Lesthaeghe, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Quantum Chemistry in Belgium: 6th meeting (QCB6)Ghent, BelgiumFriday, 21 November, 2003 Read more about Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations
DFT-based Reactivity Indices within Radical Reactions K. Hemelsoet, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Doctoral SymposiumGhent Univeristy, Faculty of Engineering, Ghent, BelgiumWednesday, 3 December, 2003 Read more about DFT-based Reactivity Indices within Radical Reactions