T. Verstraelen

Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck

ISBN/ISSN:

Invited talk

Conference / event / venue

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials

Paris, France

Monday, 11 June, 2018 to Wednesday, 13 June, 2018

Chemical bonds in crystals: a machine learning view

Machine learning for material discovery and material design

Rheological Modelling of Lubricants by Molecular Dynamics

Understanding the Activity of Spinorphin Derivatives with Markov State Models

Improved force-field approximations of symmetry-adapted perturbation theory

Explicit-electron force fields in the frame of the Modern Theory of Polarization

Ranking molecular crystal structures with many-body expansion QM/MM scheme

Dispersion models with an explicit treatment of monopolar density fluctuations

Error estimation in molecular dynamics simulations: nitrogen impurities in iron with machine learning potentials

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