Force fields derived from electronic structure computations
ISBN/ISSN:
Talk
Conference / event / venue
IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”
Ghent, Belgium
Tuesday, 1 March, 2016
L. Vanduyfhuys
Uncertainty prediction in molecular simulations using ab initio derived force fields
Transport modeling for novel organic solvent nanofiltration membranes
Temperature dependence of the free energy of nanoporous materials
Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials
Screening potentially interesting covalent organic frameworks by accurate force field simulations
Predicting the isotherms of adsorption through a combination of molecular simulations and thermodynamic models
Obtaining the thermal conductivity of metal-organic frameworks via force-field molecular dynamics simulations
Exploring the feasibility of MOF/polymer hybrid materials via the development of coarse-grained models
Deriving force fields to describe gas adsorption in nanoporous materials with minimal effort
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