L. Vanduyfhuys

On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks

S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck

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Poster

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Workshop on Force Fields: From Atoms to Materials

Jülich, Germany

Monday, 3 November, 2014 to Wednesday, 5 November, 2014

QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input

L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck

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Poster

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MOF2014

Kobe, Japan

Sunday, 28 September, 2014 to Wednesday, 1 October, 2014

An efficient protocol to derive reliable additive nonbonding force fields

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

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Talk

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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

On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks

Conference / event / venue

QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input

Conference / event / venue

An efficient protocol to derive reliable additive nonbonding force fields

Conference / event / venue

An efficient protocol to derive reliable additive nonbonding force fields

Conference / event / venue

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

Supervisors

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

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L. Vanduyfhuys

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