S.M.J. Rogge

Benchmarking free energy methods for breathing in Metal-Organic Frameworks

R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

MARVEL School on Variationally Enhanced Sampling 2017

Lugano, Switzerland

Tuesday, 14 February, 2017 to Friday, 17 February, 2017

Benchmarking systematic methods to identify appropriate collective variables in flexible metal-organic frameworks

Mechanical (in)stability at increased temperature: why do nanopores breathe?

Investigating the impact of localized defects on the thermal and mechanical properties of ZIF-8

Layers under stress: Derivation of stress algorithms to control the interlayer shearing in 2D covalent organic frameworks

Extracting kinetic information from advanced computer simulations to investigate the diffusion of protic molecules through small-pore zeolites

From a dense to a sponge-like structure at high pressures: unravelling the counter-intuitive behaviour of zinc cyanide

Exploring the feasibility of coarse-graining to describe the attractive thermal and mechanical phenomena of flexible and defected metal-organic frameworks

The development of advanced computer simulations to accurately predict the acidity of nanoporous materials

Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy

K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

From Electrons to Phase Transitions

Vienna, Austria

Wednesday, 4 April, 2018 to Friday, 6 April, 2018

Pages