S.M.J. Rogge
The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks
Constructing accurate coarse-grained force fields by variational minimization: The subtle balance between accuracy and sparseness
Transport modeling for novel organic solvent nanofiltration membranes
From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials
Including nuclear quantum effects via path integral techniques to accurately model breathing in metal-organic frameworks
From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide
A joint experimental/theoretical approach to synthesize iridium covalent organic frameworks as heterogeneous catalysts for aerobic alcohol oxidation
Orthogonal band gap engineering of UiO-66 frameworks through active control of defects
ISBN/ISSN:
Invited talk
Conference / event / venue
EMN Meeting 2016 on Active Matter
Las Vegas, NV, USA
Monday, 10 October, 2016 to Friday, 14 October, 2016
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
Pages
