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.

Welcome to the Center for Molecular Modeling

New A1-publications

V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019
S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck , Advanced Theory and Simulations , 2 (4), 1800177 , 2019
V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R.H. Meißner, D. Wilkins, P. Juda, S.P. Bienvenue, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. Kühne, D. Manolopoulos, T. Markland, J. Richardson, A. Tkatchenko, G.A. Tribello, V. Van Speybroeck, M. Ceriotti , Computer Physics Communications , 236, 214-223 , 2019

News

Machine learning predicts mechanical properties of nanoporous materials
While metal-organic frameworks (MOFs) form promising materials to extract water from the air in the desert, to store dangerous gases or to power hydrogen-based cars, they are often very fragile. In collaboration with the University of Cambridge,... more
Steven Vandenbrande successfully defended his PhD
Steven Vandenbrande successfully defended his PhD on May 8th, 2019. His dissertation entitled 'Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks',... more