The CMM models molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. We strongly believe in multidisciplinary collaboration to achieve scientific excellence. We work on timely applications to develop materials for clean energy applications, sustainable chemical processes and nanosensors to provide clean air and biopharmaceuticals.
The Center for Molecular Modeling is a multidisciplinary research center that focuses on frontier research in three main application areas: operando modeling of functional nanoporous materials, solid-state materials design and bio- and organic chemistry. As we aim to understand the macroscopic behavior starting from the atomic and molecular scale, the research is founded on fundamental research in following areas: many-particle physics, spectroscopy and model/software development. Since our foundation in 2000 we achieved a worldwide leading position in molecular modeling on various applications.
The research is performed in close collaboration with various partners at the UGent, in Flanders and internationally. There is a strong synergy between our various research cells, stimulating interdisciplinary research. In addition the presence of physicists, chemists and engineers in the same Center is an ideal mixture to interchange ideas and to give mutual support. We actively develop new models which are implemented in open software programs [https://molmod.ugent.be/software], we also actively contributed to major program packages in the field of molecular modeling (Gaussian, ADF, MOLPRO, CHARMM, CPMD, CP2K, Orca, VASP, Schrödinger, …).
Research highlights
Highly accurate quantum mechanical calculations are limited to relatively small and simple systems due to their computational cost. To simulate industrially relevant materials, we downfold the system to a low dimensional space containing the strong correlation.
Computational materials science has advanced, allowing nowadays quantum physics simulations for engineering materials for increasingly diverse material classes.
Modelling adsorption and diffusion of guest molecules in nanoporous materials under realistic thermodynamic and environmental conditions for sustainable and energy efficient separation and sensing applications.
Strain engineering is a new in silico approach aiming to design the macroscopic function of polymorphic materials based on balancing deformations induced by thermodynamic triggers and structural disorder.
Molecular design and modeling of efficient zeolite catalysts for applications in sustainable processes like biomass conversion, CO2 reduction or plastic waste upcycling
Accurately modeling long-range interactions in molecular dynamics remains a challenge that can be addressed by developing physically inspired models connected to electronic structure theory.
Transport properties play a crucial role in various scientific and engineering fields, and predicting them using molecular dynamics simulations can be challenging. Our novel algorithms overcome these challenges and ensure the reliability of simulated transport properties.
Machine Learning Potentials are computational models that learn a system’s potential energy, allowing energy and force predictions with near ab-initio accuracy at a fraction of the computational cost.
Advanced molecular modelling protocols enable rationalization of the structure-property relationships in reticular materials to develop new functional materials with applications in a next generation of sustainable technologies.
