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Laboratory for Computational Molecular Design (LCMD)
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Prof. Clémence CORMINBOEUF
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Computational / theoretical description of chemical concepts. Structure-property relationships of extended electronic systems. NMR parameters of (bio)chemical systems within the DFT framework.
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Laboratory of Computational Systems Biotechnology (LCSB)
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Prof. Vassily HATZIMANIKATIS
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Modeling and Analysis of Large Biopolymerization Networks. Metabolic Control Analysis under Uncertainty. Discovery of Novel Biotransformations.
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Laboratory of Computational Chemistry and Biochemistry (LCBC)
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Prof. Ursula RÖTHLISBERGER
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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.
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Laboratory of Theoretical Physical Chemistry (LCPT)
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Prof. Jiri VANICEK
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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.
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