UGent: Center for Molecular Modelling

General expertise of the research group

The Center for Molecular Modelling 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.

Specific hydrogen- related expertise & research topics

• Design of Materials for H2 storage and conversion of chemicals

Available equipment/tools:

• Expertise in a very broad range of molecular modelling engines (Gaussian, ADF, MOLPRO, CHARMM,
• CPMD, CP2K, Orca, VASP,…)
• Developer of own software codes available via https://molmod.ugent.be/software, Member of the developer teams of large-scale software engines such as LAMMPS, CP2K,…
• Largest user of HPC infrastructure at the Flemish level and pilot user in newly installed HPC clusters

Main relevant publications

1. Vandeputte A, Sabbe M, Reyniers M-F, Van Speybroeck V, Waroquier M, Marin G. Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons. JOURNAL OF PHYSICAL CHEMISTRY A. AMER CHEMICAL SOC; 2007;111(46):11771–86.
2. Martínez-Espín JS, De Wispelaere K, Janssens TVW, Svelle S, Lillerud KP, Beato P, et al. Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5. ACS CATALYSIS. 2017;7(9):5773–80.
3. Van Houteghem M, Verstraelen T, Ghysels A, Vanduyfhuys L, Waroquier M, Van Speybroeck V. Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol. JOURNAL OF CHEMICAL PHYSICS. 2012;137(10).