Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Annual IAP Meeting (P7/05) Louvain-La-Neuve, BelgiumFriday, 19 September, 2014 Read more about Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil
An efficient protocol to derive reliable additive nonbonding force fields T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Annual IAP Meeting (P7/05)Louvain-La-Neuve, BelgiumFriday, 19 September, 2014 Read more about An efficient protocol to derive reliable additive nonbonding force fields
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30)Tokyo, JapanMonday, 10 November, 2014 to Tuesday, 11 November, 2014 Read more about On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
Modeling Electrostatic Penetration Effects with Atoms in Molecules T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier ISBN/ISSN:TalkConference / event / venue Symposium on Molecular Electrostatic PotentialsBrussels, BelgiumWednesday, 22 October, 2014 Read more about Modeling Electrostatic Penetration Effects with Atoms in Molecules
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Workshop on Force Fields: From Atoms to MaterialsJülich, GermanyMonday, 3 November, 2014 to Wednesday, 5 November, 2014 Read more about QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input
Complete non-bonding force field derived from monomer electron densities S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Workshop on Force Fields: From Atoms to MaterialsJülich, GermanyMonday, 3 November, 2014 to Wednesday, 5 November, 2014 Read more about Complete non-bonding force field derived from monomer electron densities
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Workshop on Force Fields: From Atoms to MaterialsJülich, GermanyMonday, 3 November, 2014 to Wednesday, 5 November, 2014 Read more about On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue MOF2014Kobe, JapanSunday, 28 September, 2014 to Wednesday, 1 October, 2014 Read more about QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input
An efficient protocol to derive reliable additive nonbonding force fields T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue WATOC 2014 Satellite Meeting on Large Condensed and Biological SystemsConcepción, ChiliMonday, 13 October, 2014 to Tuesday, 14 October, 2014 Read more about An efficient protocol to derive reliable additive nonbonding force fields
An efficient protocol to derive reliable additive nonbonding force fields T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue WATOC 2014Santiago de Chile, ChileSunday, 5 October, 2014 to Friday, 10 October, 2014 Read more about An efficient protocol to derive reliable additive nonbonding force fields