Computational Chemical Physics


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

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.

Oct 18 We would like to congratulate Hui on passing her PhD viva with minor corrections. Well done Hui!

Sep 18 We are pleased to welcome a new PhD student, Chris Ahart, to the group.

Aug 18 We are pleased to welcome Davide Dell'Angelo to the group. His recent work, at the University of Alberta, has focussed on the Quantum Classical Louiville equation approach to non-adiabatic molecular dynamics.

Aug 18 Kevin starting a PhD at the Max Plank Institute in Hamburg, Germany. Good luck Kevin.

Aug 18 Daniel Holub will be returning to Karlsruhe Institute of Technology (KIT) to complete the remainder of his studies, we wish him every success with the rest of his PhD.

Aug 18 We would like to congratulate Zdenek who won the poster prize at QBIC 2018.

Jun 18 Souyma will present his work in a talk entitled "Quantum Nuclear Effects in the Simulations of Non-adiabatic Charge Transfer Reactions" at PPES 2018 (

Jun 18 We welcome Daniel Holub to our group who is visiting for 3 months from the Karlsruhe Institute of Technology, in Germany.

May 18 We welcome a new member Orestis Ziogos to our group. Orestis has joined us from the University of Athens where he completed his PhD on the subject of "Multiscale Simulations of Discotic Materials".

Apr 18 Sam and Matt presented a poster last month at the Nonadiabatica Conference in Jerusalem, Israel.

Mar 18 We're all very sad to see Antoine leaving, he will be missed. We wish him every success at his new position in the Department of Chemistry at the École Normale Supérieure (

Feb 18 Hui selected to present her work at the Thomas Young Centre Student Day 2018 (London, UK)