Benchmarking free energy methods for breathing in Metal-Organic Frameworks
ISBN/ISSN:
Poster
Conference / event / venue
MOF2016
Long Beach, CA, USA
Sunday, 11 September, 2016 to Thursday, 15 September, 2016
S.M.J. Rogge
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials
ISBN/ISSN:
Talk
Conference / event / venue
From molecular trajectories to reaction coordinates, Lorentz Center
Leiden, the Netherlands
Monday, 29 August, 2016 to Friday, 2 September, 2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations
ISBN/ISSN:
Poster
Conference / event / venue
MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds
Long Beach, CA, USA
Monday, 12 September, 2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
ISBN/ISSN:
Poster
Conference / event / venue
MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds
Long Beach, CA, USA
Monday, 12 September, 2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity
ISBN/ISSN:
Poster
Conference / event / venue
Theory and Applications of Computational Chemistry 2016
Seattle, WA, USA
Wednesday, 31 August, 2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration
ISBN/ISSN:
Talk
Conference / event / venue
DAMP
Montpellier, France
Monday, 18 July, 2016
Screening potentially interesting covalent organic frameworks by accurate force field simulations
Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat
Application of flexible metal-organic frameworks as nanosized shock absorbers
A Theoretical Toolbox for a Better Catalytic Understanding
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