Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics
ISBN/ISSN:
Talk
Conference / event / venue
Research stay @ COSMO-EPFL
Lausanne, Switzerland
Tuesday, 7 February, 2017
L. Vanduyfhuys
The importance of unit cell fluctuations for free energy profiles of flexible crystals
ISBN/ISSN:
Poster
Conference / event / venue
MolSim 2017
Amsterdam The Netherlands
Monday, 9 January, 2017 to Friday, 20 January, 2017
Computational and experimental characterization of the structural and vibrational degrees of freedom of covalent organic frameworks
Transport modeling for novel organic solvent nanofiltration membranes
Obtaining the thermal conductivity of metal-organic frameworks via force-field molecular dynamics simulations
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
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