A. Ghysels

The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics

A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet

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Poster

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Next generation quantum based molecular dy-namics: challenges and perspectives

Bremen, Germany

Monday, 13 July, 2015 to Friday, 17 July, 2015

Modeling breathing of Mil-53: from force fields to thermodynamic insights

L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck

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Poster

Conference / event / venue

Flexibility and disorder in Metal-Organic Frameworks

Paris, France

Wednesday, 3 June, 2015 to Friday, 5 June, 2015

Molecular-level understanding of phase transformations and free energy profiles of flexible materials

A thermodynamic approach to efficient sampling of the unit cell shape for flexible crystals

Tuning the elastic properties of metal-organic frameworks: between crystal breathing and mechanical robustness

Diffusion channels for small molecules in nanoporous systems with blocked sites

Semi-analytical thermodynamic model for multicomponent adsorption in nanoporous materials

Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques

K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck

O-Th-408-13

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Talk

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24th North American Catalysis Society Meeting (NAM24)

Pittsburgh, PA, USA

Sunday, 14 June, 2015 to Friday, 19 June, 2015

Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

IAP PL3 meeting

Mons, Belgium

Thursday, 5 February, 2015

The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics

A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet

ISBN/ISSN:

Talk

Conference / event / venue

IAP, joint WP1/PL1 meeting

Mons, Belgium

Thursday, 5 February, 2015

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