L. Vanduyfhuys
Predicting the isotherms of adsorption through a combination of molecular simulations and thermodynamic models
Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials
A joint experimental/theoretical approach to synthesize iridium covalent organic frameworks as heterogeneous catalysts for aerobic alcohol oxidation
Constructing complete non-covalent force fields based on ab initio monomer densities
ISBN/ISSN:
Talk
Conference / event / venue
Many-Body Interactions: From Quantum Mechanics to Force Fields
Telluride (CO), US
Tuesday, 12 July, 2016 to Saturday, 16 July, 2016
Density-functional theory and experiment: a match made in heaven or in hell?
ISBN/ISSN:
Invited talk
Conference / event / venue
EMN Meeting 2016 on Computation and Theory
Las Vegas, NV, USA
Monday, 10 October, 2016 to Friday, 14 October, 2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks
ISBN/ISSN:
Poster
Conference / event / venue
MOF2016
Long Beach, CA, USA
Sunday, 11 September, 2016 to Thursday, 15 September, 2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials
ISBN/ISSN:
Talk
Conference / event / venue
From molecular trajectories to reaction coordinates, Lorentz Center
Leiden, the Netherlands
Monday, 29 August, 2016 to Friday, 2 September, 2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations
ISBN/ISSN:
Poster
Conference / event / venue
MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds
Long Beach, CA, USA
Monday, 12 September, 2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
ISBN/ISSN:
Poster
Conference / event / venue
MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds
Long Beach, CA, USA
Monday, 12 September, 2016
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