Recent Developments in Hirshfeld Density Partitioning Methods
ISBN/ISSN:
Talk
Conference / event / venue
FEMS EUROMAT 2015
Warsaw, Poland
Sunday, 20 September, 2015 to Thursday, 24 September, 2015
T. Verstraelen
Bridging the gap between conceptual DFT and polarizable force fields
ISBN/ISSN:
Talk
Conference / event / venue
International Conference on Chemical Bonding (ICCB2015)
Lihue, HI, US
Thursday, 2 July, 2015 to Monday, 6 July, 2015
Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis
Wed, 04/11/2015
Ghent University AULA, Voldersstraat, Ghent
Supervisors
Prof. Dr. ir. Veronique Van SpeybroeckUnderstanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights
ISBN/ISSN:
Keynote
Conference / event / venue
CHITEL2015
Torino, Italy
Sunday, 26 July, 2015 to Friday, 31 July, 2015
A comparison of barostats for the mechanical characterisation of MOFs
ISBN/ISSN:
Poster
Conference / event / venue
Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials
Berlin, Germany
Monday, 13 July, 2015 to Thursday, 23 July, 2015
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications
ISBN/ISSN:
Poster
Conference / event / venue
Quantum Chemistry in Belgium
Namur, Belgium
Thursday, 23 January, 2014
Modeling breathing of Mil-53: from force fields to thermodynamic insights
ISBN/ISSN:
Poster
Conference / event / venue
Flexibility and disorder in Metal-Organic Frameworks
Paris, France
Wednesday, 3 June, 2015 to Friday, 5 June, 2015
Application of charge schemes to study reactivity of Metal-Organic Frameworks (MOFs)
Reactivity in MOFs: chemical concepts at work at the border between solids and molecules
Decomposition of vibrational spectra from molecular dynamics simulations
Pages
