STRONGER THROUGH COLLABORATION
The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieve scientific excellence in the field of molecular modeling.
News
Welcome to our new Master thesis students!
Last Wednesday, just before the start of the academic year, we welcomed our new Master thesis students during an introduction session. We wish them an inspiring academic year at Ghent University!About our four latest PhDs
In the past half year we had four PhD defenses. Underneath you can find a short summary of their PhD research here at CMM. Congratulations again, Tom, Bernd, Siebe and Siddharth!New Publication: Uncovering the mechanistic basis of bacterial pathogenesis and potential drug targets
We're excited to share our latest publication in Nature Communications, titled "Mechanistic basis of teichoic acid transport by a gatekeeper flippase."...Visit Seda Keskin
On June 11, prof. Seda Keskin – professor in the Department of Chemical and Biological Engineering at Koç University - visited the Center for Molecular Modeling.Looking back on a succesful edition of MOF2026 in New Orleans!
From May 16–20, Sven Rogge, Nils Clovin, Jelto Neirynck, Felix Claeys had the opportunity to attend and present their latest research.
Welcome to our new website!
We have worked hard to present you our research group and its endeavors in a better way. Enjoy looking around!
Publications
[A1 Publication] Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg) : molecular insights into the reaction mechanism for CO2-to-hydrocarbons
Chinese journal of catalysis 2026. 89: 337 - 352.
https://doi.org/10.1016/S1872-2067(26)65118-2[A1 Publication] Impact of artificial intelligence on heterogeneous catalysis: general discussion
Faraday Discussions 2026.
Impact factor and ranking3.8Journal ranking95/191 [Q2] (IF & ranking 2025)https://doi.org/10.1039/d6fd90023b[A1 Publication] The catalysed electrophilic aromatic bromination of benzenes: insights from density functional theory and biased molecular dynamics simulations
Physical Chemistry Chemical Physics 2026. 28(35): 21151 - 21163.
Impact factor and ranking3.0Journal ranking117/191 [Q3] (IF & ranking 2025)https://doi.org/10.1039/d6cp01998f[A1 Publication] ThermoLIB – a Python Library for Constructing and Post-processing Free Energy Surfaces to Extract Thermodynamic and Kinetic properties
Journal of Chemical Information and Modeling 2026. 66(18): 11580 - 11587.
Impact factor and ranking6.4Journal ranking13/72 [Q1] (IF & ranking 2025)https://doi.org/10.1021/acs.jcim.6c02199[A1 Publication] Engineering adsorption selectivity in MFI zeolites through suppression of silanol-driven water competition for efficient acetone capture
Chemical Science 2026.
Impact factor and ranking8.1Journal ranking49/250 [Q1] (IF & ranking 2025)https://doi.org/10.1039/d6sc00536e[A1 Publication] Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane
Journal of Chemical Theory and Computation 2026.
Impact factor and ranking5.8Journal ranking63/191 [Q2] (IF & ranking 2025)https://doi.org/10.1021/acs.jctc.6c00506[A1 Publication] Application of classical Density Functional theory for diffusion of gases confined in nanoporous materials
Fluid Phase Equilibria 2026. 611: 114796.
Impact factor and ranking2.7Journal ranking132/191 [Q3] (IF & ranking 2025)https://doi.org/10.1016/j.fluid.2026.114796[A1 Publication] Computational Screening of Zeolitic Imidazolate Frameworks for Optical Sensing of VOCs via Refractive Index Modulation
Journal of Physical Chemistry C 2026. 130(15): 5547 - 5558.
Impact factor and ranking3.4Journal ranking106/191 [Q3] (IF & ranking 2025)https://doi.org/10.1021/acs.jpcc.5c07148[A1 Publication] Fine-Tuning the Pressure Response and Mechanical Properties of Azobenzene‑and Stilbene‑Based Zr‑Metal-Organic Frameworks Through Multivariate Design
ACS Materials Letters 2026.
Impact factor and ranking8.6Journal ranking94/472 [Q1] (IF & ranking 2025)https://doi.org/10.1021/acsmaterialslett.6c00342[A1 Publication] A consistent dynamics view on nanoporous catalysts in action across length and time scales
Faraday Discussions 2026. 267: 336 - 362.
Impact factor and ranking3.8Journal ranking95/191 [Q2] (IF & ranking 2025)https://doi.org/10.1039/D6FD00001K
ERC Grants
