Senne Caroes

A1 publications


The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks , S.M.J. Rogge, S. Caroes, R. Demuynck, M. Waroquier, V. Van Speybroeck, A. Ghysels , Journal of Chemical Theory and Computation , 14 (3), 1186-1197 , 2018 , IF: 5.313 , 6/36 [Q1]

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks




The importance of unit cell fluctuations for free energy profiles of flexible crystals , S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels , MolSim 2017 , Amsterdam The Netherlands , Mon, 09/01/2017 to Fri, 20/01/2017


(D2) , Explicit sampling of the unit cell shape for a more accurate estimation of the free energy profile for flexible crystals , S. Caroes , Supervisor(s): Prof. Dr. ir. A. Ghysels, Prof. Dr. ir. Veronique Van Speybroeck , 2016