Welcome to the Center for Molecular Modeling

➤ The presentation of the thesis subjects for 2018-2019 will take place on Thursday April 19, from 17:30, at Technologiepark 903, Zwijnaarde

The Center for Molecular Modeling focuses on frontier research in six major areas - chemical kinetics in nanoporous materials, computational material research on the nanoscale, spectroscopy, many-particle physics, model development & bio- and organic chemistry. Our multidisciplinary research team is currently composed of about 40 researchers from the Faculties of Sciences (WE05) and Engineering and Architecture (EA17, EA08) of Ghent University.

New A1-publications

J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Chemical Science, 9 (10), 2723-2732, 2018
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
K. Gunst, F. Verstraete, S. Wouters, Ö. Legeza, D. Van Neck, Journal of Chemical Theory and Computation, 14 (4), pp 2026–2033, 2018


Het mysterie van ademende poreuze kristallen ontrafeld (Nature Communications)
(15-01-2018) Door een ingenieuze toepassing van thermodynamica en computersimulaties op de nanoschaal is een groep wetenschappers van de UGent erin geslaagd om het ademend gedrag van metaal-organische roosters te ontrafelen. Dit onderzoek,... meer
How stable are metal-organic frameworks? New publication in Accounts of Chemical Research provides a theoretical guidance to reliably model their mechanical rigidity
In recent years, the Center for Molecular Modeling has spearheaded the development of a computational protocol to reliably model the mechanical stability of soft materials such as metal-organic frameworks. The result of this effort recently... meer