ACKS2: atom-condensed Khon Sham DFT approximated to second order T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier O11TalkConference / event / venue DFTM2012Ghent Univeristy, Het Pand, Ghent, BelgiumSunday, 1 April, 2012 to Friday, 6 April, 2012 Read more about ACKS2: atom-condensed Khon Sham DFT approximated to second order
Using density functional theory for estimating force field parameters L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck P36PosterConference / event / venue DFTM2012Ghent University, Het Pand, Ghent, BelgiumSunday, 1 April, 2012 to Friday, 6 April, 2012 Read more about Using density functional theory for estimating force field parameters
Introducing BSSE as an extra energy term in molecular dynamics M. Van Houteghem, A. Ghysels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens WP3/8PosterConference / event / venue IAP Annual MeetingLeuven, BelgiumMonday, 21 November, 2011 to Tuesday, 22 November, 2011 Read more about Introducing BSSE as an extra energy term in molecular dynamics
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck p. 95-96PosterConference / event / venue ICTAC-14Vlissingen, The NetherlandsTuesday, 26 June, 2012 to Saturday, 30 June, 2012 Read more about Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
Faster Potential Energy Surfaces: The 'art' of Making Force Fields T. Verstraelen Invited talkConference / event / venue McMaster University, Departement of Chemistry, Visit Prof. P. AyersHamilton, Ontario, CanadaWednesday, 29 June, 2011 Read more about Faster Potential Energy Surfaces: The 'art' of Making Force Fields
Hirshfeld-like partitioning schemes T. Verstraelen Invited talkConference / event / venue McMaster University, Departement of Chemistry, Visit Prof. P. AyersHamilton, Ontario, CanadaWednesday, 6 July, 2011 Read more about Hirshfeld-like partitioning schemes
Valence Force Fields for Microporous Materials T. Verstraelen, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier p. 114-115TalkConference / event / venue ICTAC-14Vlissingen, The NetherlandsTuesday, 26 June, 2012 to Saturday, 30 June, 2012 Read more about Valence Force Fields for Microporous Materials
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier /PosterConference / event / venue 5th symposium on Theoretical Biophysics (TheoBio 2011)Madeira, PortugalWednesday, 8 June, 2011 to Sunday, 12 June, 2011 Read more about Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study
Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models T. Verstraelen, V. Van Speybroeck, M. Waroquier PosterConference / event / venue VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI)Noordwijkerhout, The NetherlandsMonday, 7 March, 2005 to Wednesday, 9 March, 2005 Read more about Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier PosterConference / event / venue 11th International Conference on Theoretical Aspects of CatalysisBerlin, GermanySunday, 11 June, 2006 to Wednesday, 14 June, 2006 Read more about The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data