c1-c3-posters-talks-invited-talks

2003

Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Ab-initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Comparative study of reactivity indices and kinetics of free radical polymerisation reactions , K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Ab initio kinetic parameters of free radical polymerisation reactions , K. Van Cauter, V. Van Speybroeck, B. Coussens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Ab initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Probing the structure of similar radicals in glucose, fructose and sorbose , E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Influence of variable moments of inertia in internal rotations in butane, pentane and hexane , P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Ab-initio investigation of chalcogen defects doped in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 30/04/2003

2002

How to simulate defects in ionic lattices , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Europen Summerschool 'Ab initio Modeling in Solid State Chemistry' , Turin, Italy , Sun, 08/09/2002 to Fri, 13/09/2002
Rate coefficients of radical addition reactions from ab initio static and dynamic molecular simulations , K. Van Cauter, V. Van Speybroeck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002
Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes , P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002
DFT calculation of EPR parameters of S2-, Se2- and SSe- defects in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , The Tenth Meeting of the Benelux EPR Society , Brussels, Belgium , Wed, 15/05/2002

2001

Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates , V. Van Speybroeck, M. Waroquier, Y. Martele, E. Schacht , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Self-consistent solution of Dyson's equation up to second order: closed and open shell atoms , K. Peirs, D. Van Neck, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , O. Scholten, S. Kondratyuk, L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin , TAPS Workshop VI , Kryze, Poland , Sun, 09/09/2001 to Thu, 13/09/2001
Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation , Y. Dewulf, D. Van Neck, M. Waroquier , The International Conference in Many-Body Theories , Manchester, UK , Mon, 09/07/2001 to Fri, 13/07/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , L. Van Daele, S. Kondratyuk, A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Fifth Workshop on Electromagnetically Induced Two-Hadron Emission , Lund, Sweden , Wed, 13/06/2001 to Sat, 16/06/2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , Spectroscopie en Theorie , Lunteren, The Netherlands , Mon, 29/01/2001 to Tue, 30/01/2001

2000

Study of elementary reactions in the thermal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 05/12/2000
Solution of the Dyson equatios in atomic systems , K. Peirs, D. Van Neck, M. Waroquier , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Wed, 14/06/2000
Study of elementary reactions in the termal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Sun, 11/06/2000 to Wed, 14/06/2000