J. Wieme
Mechanical (in)stability at increased temperature: why does a material break down?
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
Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations
ISBN/ISSN:
Poster
Conference / event / venue
CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application
Lausanne, Switzerland
Monday, 13 June, 2016 to Friday, 17 June, 2016
Obtaining the thermal conductivity of metal-organic frameworks via force-field molecular dynamics simulations
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