T. Verstraelen
Decomposition of vibrational spectra from molecular dynamics simulations
Predicting the uncertainty on molecular simulations performed with ab initio derived force fields
Colored-noise thermostats to assess nuclear quantum effects in MD simulations for MOFs: a frequency analysis
Ab initio force fields from high-level reference data: application to POSiSil materials
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
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
ISBN/ISSN:
Talk
Conference / event / venue
IAP PL3 meeting
Mons, Belgium
Thursday, 5 February, 2015
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
ISBN/ISSN:
Poster
Conference / event / venue
MolSim 2015: Understanding Molecular Simulations
Amsterdam, The Netherlands
Monday, 5 January, 2015 to Friday, 16 January, 2015