Computational Chemical Physics

Check out our upcoming IWOM 2021 workshop on Organic Materials

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

  • Non-adiabatic dynamics of charge transport and exciton dissociation
  • Electron transfer and electronic conduction in proteins
  • Redox processes at solid/liquid interfaces
  • Transport and binding of small ligands in proteins

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Recent News

Feb 21 A big welcome to our new group members Philipp, Ljiljana and Masih!

Dec 20 We have a new Doctor in our group: Congratulations Samuele!

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!

Jan 20 Sam chosen to speak at the workshop 'Modelling Photoinduced Processes in Molecular Systems' at Imperial in February.

Jan 20 We welcome a new postdoc, Wei-Tao Peng, into the group who has joined us from the Levine Research Group at Michigan State University.

Jan 20 We welcome a new PhD student, Jan Elsner, into the group who has joined us from the University of Cambridge.

Oct 19 Congratulations to Sharon who has passed her viva with minor corrections! We wish her every success with her future.

Aug 19 Sam has won the poster prize and an iPad at the PISACMS workshop in Paris, Universite Pierre et Marie Curie.

Jun 19 Zdenek joins University of South Bohemia, Czech Republic as an Assistant Professor. We wish him every success managing his new group and growing family.

Jun 19 We would like to welcome Xiaojing to our group who has joined us from Université Paris Saclay.

Mar 19  Jochen was awarded Fellow membership by the Royal Society of Chemistry (FRSC)

Feb 19 Sharon receives a prize for her talk at the TYC Student Day at Imperial and Sam receives a prize for his poster -congratulations both of you.

Jan 19 Sharon selected to present her work at the TYC PhD student Day at Imperial - well done!

Jan 19 Great start to the New Year! Sharon's paper on trifurcated electron flow in multi-heme proteins got accepted in PNAS.

Nov 18 Jochen will join the Editorial Advisory Board for Chemical Reviews, the top review journal in the Chemical Sciences.

Nov 18 Souyma joins Dominik Marx at Ruhr-Universität Bochum on a prestigious Humboldt fellowship. We wish him every success with his new project in Germany.