S. Vandenbrande

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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EUROMAT2015

Warsaw, Poland

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

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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Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future

Brussels, Belgium

Tuesday, 5 April, 2016 to Friday, 8 April, 2016

Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development

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

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Quantum Chemistry in Belgium 12

Leuven, Belgium

Tuesday, 16 February, 2016

Force fields derived from electronic structure computations

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

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IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”

Ghent, Belgium

Tuesday, 1 March, 2016

Rapid estimation of the pKa with atoms-in-molecules

Uncertainty prediction in molecular simulations using ab initio derived force fields

Deriving force fields to describe gas adsorption in nanoporous materials with minimal effort

An efficient numerical solver for the Poisson equation in heterogeneous polarizable media

A practical tool for the interpretation of vibrational spectra of molecules and solids

Extracting complete non-covalent force fields from ab initio computed electron densities

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

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Poster

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Euromat2015

Warschau, Poland

Monday, 21 September, 2015 to Wednesday, 23 September, 2015

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