Density-functional theory and experiment: a match made in heaven or in hell?
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Talk
Conference / event / venue
ICAMM 2016
Rennes, France
Monday, 5 September, 2016 to Wednesday, 7 September, 2016
T. Verstraelen
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
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Talk
Conference / event / venue
EUROMAT2015
Warsaw, Poland
Sunday, 20 September, 2015 to Thursday, 24 September, 2015
Constructing complete non-covalent force fields based on ab initio monomer densities
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Talk
Conference / event / venue
Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future
Brussels, Belgium
Tuesday, 5 April, 2016 to Friday, 8 April, 2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development
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Poster
Conference / event / venue
Quantum Chemistry in Belgium 12
Leuven, Belgium
Tuesday, 16 February, 2016
Force fields derived from electronic structure computations
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Talk
Conference / event / venue
IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”
Ghent, Belgium
Tuesday, 1 March, 2016
Rapid estimation of the pKa with atoms-in-molecules
Uncertainty prediction in molecular simulations using ab initio derived force fields
Study of charge transfer in ionic liquids with constrained Density Functional Theory
Partitioning of a molecular Fukui matrix over the atoms
Modeling the adsorption of guest molecules in flexible metal-organic frameworks via hybrid MC/MD schemes
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