S.M.J. Rogge
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
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
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
ISBN/ISSN:
Poster
Conference / event / venue
International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30)
Tokyo, Japan
Monday, 10 November, 2014 to Tuesday, 11 November, 2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
ISBN/ISSN:
Poster
Conference / event / venue
Workshop on Force Fields: From Atoms to Materials
Jülich, Germany
Monday, 3 November, 2014 to Wednesday, 5 November, 2014
Derivation of coarse-grained models for large-scale simulations of flexible materials
Derivation and implementation of equations of motion for isothermal and isobaric Molecular Dynamics simulations
Master of Science in Engineering Physics
2014