Orthogonal band gap engineering in Zr based MOFs
ISBN/ISSN:
Talk
Conference / event / venue
IAP-WP2 meeting
Zwijnaarde, Belgium
Friday, 17 June, 2016
S.M.J. Rogge
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
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights
ISBN/ISSN:
Talk
Conference / event / venue
EUROMAT2015
Warsaw, Poland
Sunday, 20 September, 2015 to Thursday, 24 September, 2015
Transport modeling for novel organic solvent nanofiltration membranes
Screening potentially interesting covalent organic frameworks by accurate force field simulations
Modeling the adsorption of guest molecules in flexible metal-organic frameworks via hybrid MC/MD schemes
Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat
From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide
Finding appropriate collective variables to describe phase transformations in flexible materials
Exploring the feasibility of MOF/polymer hybrid materials via the development of coarse-grained models
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