T. Verstraelen

Constructing complete non-covalent force fields based on ab initio monomer densities

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

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Many-Body Interactions: From Quantum Mechanics to Force Fields

Telluride (CO), US

Tuesday, 12 July, 2016 to Saturday, 16 July, 2016

Density-functional theory and experiment: a match made in heaven or in hell?

K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, the Delta collaboration, S. Cottenier

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Invited talk

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EMN Meeting 2016 on Computation and Theory

Las Vegas, NV, USA

Monday, 10 October, 2016 to Friday, 14 October, 2016

Conformational analysis of evolutionairy conserved terpene-ring systems in a search for new privileged scaffolds

A. Luttens

Master of Science in Chemistry

2017

Supervisors

Prof. Dr. J. Winne, Prof. Dr. ir. Toon Verstraelen, Prof. Dr. S. Van Damme

A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck

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Poster

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MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds

Long Beach, CA, USA

Monday, 12 September, 2016

A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck

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Poster

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Theory and Applications of Computational Chemistry 2016

Seattle, WA, USA

Wednesday, 31 August, 2016

Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration

S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck

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DAMP

Montpellier, France

Monday, 18 July, 2016

Modeling Charge-Transfer Interactions With The ACKS2 Model

T. Verstraelen, S. Vandenbrande, J.J. Gutiérrez-Sevillano, P.W. Ayers

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Talk

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Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids

Nancy, France

Monday, 20 June, 2016 to Thursday, 23 June, 2016

Ab initio computed AIM densities as the basis for complete non-covalent force fields

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

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Poster

Conference / event / venue

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids

Nancy, France

Monday, 20 June, 2016 to Thursday, 23 June, 2016

Density-functional theory and experiment: a match made in heaven or in hell?

K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier

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Talk

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ICAMM 2016

Rennes, France

Monday, 5 September, 2016 to Wednesday, 7 September, 2016

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

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

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Talk

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EUROMAT2015

Warsaw, Poland

Sunday, 20 September, 2015 to Thursday, 24 September, 2015

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