Computational Chemical Physics

PhD studentships available

Post-doc position available

Check out our upcoming IWOM 2021 workshop on Organic Materials

We are developing and applying quantum and classical molecular simulation methods to study:

  • Ultrafast non-adiabatic dynamics of charge transport processes
  • Electron transfer in biological systems and organic semiconductors
  • Redox processes at solid/liquid interfaces
  • Transport and binding of small ligands in proteins

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Recent News

Nov 20 Xiaojing wins the biennial Gaston Berthier prize for her thesis entitled: "Contribution to the Development of Advanced Approaches for Electron and Molecular Dynamics Simulations in Extended Biomolecules" while carrying out her PhD at the University Paris-Sarclay. Congratulations Xiaojing!

Oct 20 Our latest paper accepted in J Phys Chem Lett showing how electrons tunnel coherently across a 3 nm protein junction. A computational tour de force - well done Zdenek!

Oct 20 Jochen presents our fragment orbital-based surface hopping method at the VISTA online seminar series https://quantum-dynamics-hub.github.io/VISTA/ (with John Tully attending :)

Sep 20 Matt's snapshot of a flickering polaron on the cover page of Adv. Theory Simul.! https://onlinelibrary.wiley.com/doi/full/10.1002/adts.202000093

Feb 20 Sam won the "Best Talk" Prize at the TYC Student Day 2020, ahead of very strong contenders - Congratulations!