Extracting complete non-covalent force fields from ab initio computed electron densities
ISBN/ISSN:
Poster
Conference / event / venue
Quantum Chemistry in Belgium 12
Leuven, Belgium
Tuesday, 16 February, 2016
S. Vandenbrande
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density
ISBN/ISSN:
Poster
Conference / event / venue
Annual IAP Meeting
Hasselt, Belgium
Friday, 11 September, 2015
Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development
ISBN/ISSN:
Talk
Conference / event / venue
Chemical Physics Symposium
Waterloo, ON, Canada
Friday, 6 November, 2015 to Sunday, 8 November, 2015
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
Understanding 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
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
Decomposition of vibrational spectra from molecular dynamics simulations
Predicting the uncertainty on molecular simulations performed with ab initio derived force fields
Ab initio force fields from high-level reference data: application to POSiSil materials
Modeling the stability of zeolitic imidazolate frameworks (ZIFs) with the ACKS2 model
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