UMR 8640 P.A.S.T.E.U.R.

Theoretical physico-chemistry group
Multi-scale modelling

The aim of the group was to create a nationally and internationally recognized pole of competence focusing on the multiscale theory of chemical processes in condensed phase at various length and timescales. The term “condensed phase” is meant in a general sense, e.g., including solvation phenomena and reactions in liquids in bulk, confined, or extreme conditions, as well as enzymatic and other processes in biological systems and chemistry at interfaces. The general guidelines for our activities are:

  • Extensive use of various types of simulation methods adapted to the scientific problem to be studied: ranging from static quantum chemistry of surfaces and first-principle molecular dynamics, classical molecular dynamics, to coarse grain dynamics.
  • Development of new theories and new codes adapted to problems not tractable to available approaches. This includes: new methods for nuclear quantum dynamics (PIMD code), theory for vibrational circular dichroism (module of the CPMD package), molecular density functional theory (MDFT code, “Fast” startup), as well as a range of in house codes for data analysis.
  • Very tight contact to state-of-the-art experiments often through common projects. This goes from single molecule measurements (STM, AFM) and vibrational spectroscopy (2D-IR, VCD), to macroscopic quantities such as electrical conductivity and thermodynamics properties.


The range of chemical applications of our research is very broad: biomolecules, drug-design, chiral molecules, magnetic molecules, porous materials, 2D materials, geochemistry.

Metal Organic Frameworks (MOF) Osmotic ensemble Flexibility Role of hydration Reactivity Stability Molecular simulation ab initio simulations Molecular Density Functional Theory

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