T. Verstraelen
Ranking molecular crystals with a many-body expansion
Machine learning of atomic polarizabilities for polarizable force field development
Machine learning of the ground state density of molecules for force field development
Constructing a new localization scheme to improve the electrostatic potential of explicit electron force fields
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective
ISBN/ISSN:
Talk
Conference / event / venue
11th Netherlands Catalysis and Chemistry Conference (NCCC-XI)
Noordwijkerhout, The Netherlands
Monday, 1 March, 2010 to Wednesday, 3 March, 2010
The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison
ISBN/ISSN:
Talk
Conference / event / venue
Advances in the Implementation of Polarizable Force Fields for Molecular Simulations
Lausanne, Switzerland
Monday, 7 June, 2010 to Wednesday, 9 June, 2010
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics
ISBN/ISSN:
Talk
Conference / event / venue
Metal Organic Frameworks (MOF 2010)
Marseille, France
Sunday, 5 September, 2010 to Wednesday, 8 September, 2010
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
ISBN/ISSN:
Talk
Conference / event / venue
247th National spring meeting of the American Chemical Society (ACS)
Dallas, TX, USA
Sunday, 16 March, 2014 to Thursday, 20 March, 2014
Non-covalent force field expressed in terms of spherical density functions
ISBN/ISSN:
Talk
Conference / event / venue
255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water a
New Orleans, LA, USA
Sunday, 18 March, 2018 to Thursday, 22 March, 2018
Pages
