Normal modes in partially optimized molecular systems A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier PosterConference / event / venue Molecular Quantum Mechanics ConferenceBudapest, HungaryTuesday, 29 May, 2007 to Sunday, 3 June, 2007 Read more about Normal modes in partially optimized molecular systems
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier PosterConference / event / venue DFT2007Amsterdam, the NetherlandsSunday, 26 August, 2007 to Thursday, 30 August, 2007 Read more about Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical
Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals K. Hemelsoet, V. Van Speybroeck, M. Waroquier PosterConference / event / venue DFT2007Amsterdam, the NetherlandsSunday, 26 August, 2007 to Thursday, 30 August, 2007 Read more about Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals
Electrophilicity and Nucleophilicity Index for Radicals F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft PosterConference / event / venue DFT2007Amsterdam, the NetherlandsSunday, 26 August, 2007 to Thursday, 30 August, 2007 Read more about Electrophilicity and Nucleophilicity Index for Radicals
First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, V. Weber, J. Hutter, M. Iannuzzi PosterConference / event / venue DFT2007Amsterdam, the NetherlandsSunday, 26 August, 2007 to Thursday, 30 August, 2007 Read more about First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method
Molecular modeling in homogeneous and heterogeneous catalysis D. Lesthaeghe, T. Verstraelen, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Umicore network eventGhent, BelgiumThursday, 20 September, 2007 Read more about Molecular modeling in homogeneous and heterogeneous catalysis
Normal modes in partially optimized molecular systems A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier PosterConference / event / venue Doctoral SymposiumGhent Univeristy, Faculty of Engineering, Ghent, BelgiumWednesday, 5 December, 2007 Read more about Normal modes in partially optimized molecular systems
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks B. De Sterck, V. Van Speybroeck, M. Waroquier PosterConference / event / venue Doctoral SymposiumGhent Univeristy, Faculty of Engineering, Ghent, BelgiumWednesday, 5 December, 2007 Read more about Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier PosterConference / event / venue QCB8Hasselt, BelgiumFriday, 8 February, 2008 Read more about Temperature study of a glycine radical in the solid state adopting a DFT periodic approach
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier PosterConference / event / venue IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX)Noordwijkerhout, The NetherlandsMonday, 3 March, 2008 to Wednesday, 5 March, 2008 Read more about The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst