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
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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?
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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
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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
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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
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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