DFT and experiment: a match made in heaven or in hell?
ISBN/ISSN:
Invited talk
Conference / event / venue
Abidev2015
Liège, Belgium
Tuesday, 28 April, 2015 to Thursday, 30 April, 2015
L. Vanduyfhuys
Molecular-level understanding of phase transformations and free energy profiles of flexible materials
A thermodynamic approach to efficient sampling of the unit cell shape for flexible crystals
Translation of experimental conditions into model systems for methanol to olefins conversion in zeolitic materials
Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials
Impact of nuclear quantum effects on proton mobility in nanoporous materials
Colored-noise thermostats to assess nuclear quantum effects in MD simulations for MOFs: a frequency analysis
Derivation of coarse-grained models for large-scale simulations of flexible materials
Modeling the stability of zeolitic imidazolate frameworks (ZIFs) with the ACKS2 model
Accurate parameterization of non-bonded interactions in nanoporous materials
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