Nuclear quantum effects in metal-organic frameworks
ISBN/ISSN:
Poster
Conference / event / venue
Solvay New Horizons Lectures in Chemistry
Zwijnaarde, Belgium
Friday, 1 June, 2018
S.M.J. Rogge
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations
ISBN/ISSN:
Invited talk
Conference / event / venue
CECAM workshop: Multi-scale modelling of flexible and disordered porous materials
Paris, France
Monday, 11 June, 2018 to Wednesday, 13 June, 2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks
ISBN/ISSN:
Talk
Conference / event / venue
Congrès français des MOFs
Paris, France
Wednesday, 16 May, 2018 to Thursday, 17 May, 2018
Benchmarking free energy methods for breathing in Metal-Organic Frameworks
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
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