L. Vanduyfhuys

Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development

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

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Talk

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Chemical Physics Symposium

Waterloo, ON, Canada

Friday, 6 November, 2015 to Sunday, 8 November, 2015

Recent Developments in Hirshfeld Density Partitioning Methods

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

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FEMS EUROMAT 2015

Warsaw, Poland

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

Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

L. Vanduyfhuys

Wed, 04/11/2015

Ghent University AULA, Voldersstraat, Ghent

http://hdl.handle.net/1854/LU-6976303

Supervisors

Prof. Dr. ir. Veronique Van Speybroeck

Advanced molecular simulations to accurately characterize metal-organic frameworks

J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck

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Poster

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IAP Annual Meeting

Hasselt, Belgium

Friday, 11 September, 2015

Explicit sampling of the unit cell shape for a more accurate estimation of the free energy profile for flexible crystals

S. Caroes

Master of Science in Physics and Astronomy

2016

Supervisors

Prof. Dr. ir. A. Ghysels, Prof. Dr. ir. Veronique Van Speybroeck

Benchmarking free energy methods for breathing in Metal-Organic Frameworks

R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck

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Poster

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Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials

Berlin, Germany

Monday, 13 July, 2015 to Thursday, 23 July, 2015

Understanding The Flexibility In Metal-Organic Frameworks From molecular 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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Keynote

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CHITEL2015

Torino, Italy

Sunday, 26 July, 2015 to Friday, 31 July, 2015

Advanced molecular simulations to accurately characterize metal-organic frameworks

J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck

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Poster

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Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials

Berlin, Germany

Monday, 13 July, 2015 to Thursday, 23 July, 2015

A comparison of barostats for the mechanical characterisation of MOFs

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

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Poster

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Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials

Berlin, Germany

Monday, 13 July, 2015 to Thursday, 23 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

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Flexibility and disorder in Metal-Organic Frameworks

Paris, France

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

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