L. Vanduyfhuys

Extracting high-dimensional free energy surfaces from molecular simulations for an accurate estimation of rates of physical and chemical processes.

Efficiently overcoming free energy barriers through the identification of collective variables via machine learning approaches

Computational modeling of structured polymers for advanced gas separation

Computational investigation of the selective adsorption of gas mixtures in nanoporous materials

Towards accurate estimates for transition rates of physical transformations in nanoporous crystals

Computation and partitioning of IR and Raman spectra to unlock the vibrational fingerprint of nanoporous adsorbents.

Development of a semi-analytic thermodynamic model for the grand canonical potential of flexible MOFs

Implementation of classical density functional theory to unravel the fluid structure of adsorbed species in nanoporous materials

Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier

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Conference / event / venue

Metal Organic Frameworks (MOF 2010)

Marseille, France

Sunday, 5 September, 2010 to Wednesday, 8 September, 2010

Non-covalent force field expressed in terms of spherical density functions

T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers

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Conference / event / venue

255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water a

New Orleans, LA, USA

Sunday, 18 March, 2018 to Thursday, 22 March, 2018

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