L. Vanduyfhuys

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

L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck
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Talk

Conference / event / venue 

Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields
Telluride, Colorado, United States
Sunday, 15 June, 2014 to Thursday, 19 June, 2014

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

Conference / event / venue 

International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30)
Tokyo, Japan
Monday, 10 November, 2014 to Tuesday, 11 November, 2014

QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input

L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck
ISBN/ISSN:
Poster

Conference / event / venue 

Workshop on Force Fields: From Atoms to Materials
Jülich, Germany
Monday, 3 November, 2014 to Wednesday, 5 November, 2014

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