Explicit sampling of the unit cell shape for a more accurate estimation of the free energy profile for flexible crystals
Master of Science in Physics and Astronomy
2016
S.M.J. Rogge
Benchmarking free energy methods for breathing in Metal-Organic Frameworks
ISBN/ISSN:
Poster
Conference / event / venue
Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials
Berlin, Germany
Monday, 13 July, 2015 to Thursday, 23 July, 2015
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights
ISBN/ISSN:
Keynote
Conference / event / venue
CHITEL2015
Torino, Italy
Sunday, 26 July, 2015 to Friday, 31 July, 2015
Advanced molecular simulations to accurately characterize metal-organic frameworks
ISBN/ISSN:
Poster
Conference / event / venue
Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials
Berlin, Germany
Monday, 13 July, 2015 to Thursday, 23 July, 2015
A comparison of barostats for the mechanical characterisation of MOFs
ISBN/ISSN:
Poster
Conference / event / venue
Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials
Berlin, Germany
Monday, 13 July, 2015 to Thursday, 23 July, 2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights
ISBN/ISSN:
Poster
Conference / event / venue
Flexibility and disorder in Metal-Organic Frameworks
Paris, France
Wednesday, 3 June, 2015 to Friday, 5 June, 2015
A thermodynamic approach to efficient sampling of the unit cell shape for flexible crystals
Tuning the elastic properties of metal-organic frameworks: between crystal breathing and mechanical robustness
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
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