L. Vanduyfhuys

An efficient protocol to derive reliable additive nonbonding force fields

T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems

Concepción, Chili

Monday, 13 October, 2014 to Tuesday, 14 October, 2014

An efficient protocol to derive reliable additive nonbonding force fields

T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

WATOC 2014

Santiago de Chile, Chile

Sunday, 5 October, 2014 to Friday, 10 October, 2014

Development of accurate force fields for a Pareto screening of high-performance metal-organic frameworks

J. Wieme

Master of Science in Engineering Physics

2015

Supervisors

Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier

Entropie van ademende flexibele roosters

Derivation of coarse-grained models for large-scale simulations of flexible materials

Entropy of the solid state: study of porous materials with phonon and molecular dynamics calculations

Computational CO2 capture from first principles

Ab initio parameterization of van der Waals interactions

High-throughput Pareto-zoektocht naar hoogperformante metaal-organische roosters

Elastische anisotropie als predictor voor het ademen van metaal-organische roosters

Pages