Computational Chemistry


Laboratory for Computational Molecular Design (LCMD)
Prof. Clémence CORMINBOEUF
Development of accurate and efficient electronic structure methods, structures and properties of organic electronic materials, enhancement of non-covalent interactions, development of tools for computational design, quantification of chemical concepts.

Laboratory of Computational Systems Biotechnology (LCSB)
Modeling and Analysis of Large Biopolymerization Networks. Metabolic Control Analysis under Uncertainty. Discovery of Novel Biotransformations.

Laboratory of Computational Chemistry and Biochemistry (LCBC)
Development of Hybrid QM/MM Methods for Combined Quantum/Classical Car-Parrinello Simulations. Development of Long-Time Scale Techniques for Ab Initio MD Simulations. In situ Simulations of Chemical Reactions in Gas Phase and in Solution. Ab Initio Simulations of Biological Systems.

Laboratory of Molecular Simulation (LSMO)
Prof. Berend SMIT
Computational molecular simulations applied to: Energy storage, Surfaces and biological membranes

Laboratory of Theoretical Physical Chemistry (LCPT)
Prof. Jiri VANICEK
Chemical kinetics. Statistical physics and thermodynamics. Statistical biophysics and bioinformatics. Semiclassical approximations. Decoherence and quantum fidelity. Development of efficient computational methods. Quantum and classical dynamics, nonlinear dynamics and quantum chaos.

Laboratory of Artificial Chemical Intelligence (LIAC)
Prof. Philippe Schwaller
Welcome! At LIAC, we develop artificial intelligence and machine learning approaches for accelerating the synthesis and discovery of novel molecules and materials. We do fundamental science driven by real-world use cases focusing on sustainability.