Computational Chemical Physics

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

  • Charge transport and excited state processes in organic semiconductors
  • Electron transfer and electronic conduction in proteins
  • Redox processes at solid/liquid interfaces

Have a look at our recent papers:


“Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree”


“Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials”


“Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package”


“Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory”


“Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization”


“Charge Transport in Organic Semiconductors: The Perspective from
Nonadiabatic Molecular Dynamics”


“Ultrafast Estimation of Electronic Couplings for Electron Transfer between Pi-Conjugated Organic Molecules. II”

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Recent News

Jul 22: Our paper on the excitonic surface hopping method (X-SH) is out, taking FOB-SH to the next level! Thanks to the JPCL Editorial team for high-speed publication in < 4 weeks from submission.

Jul 22: Jochen was elected as a Fellow of The Institute of Physics (FInstP)

May 22: Chris successfully defends his PhD thesis - well done, Dr Ahart!

May 22: Jan wins a prize for his poster entitled "Temperature Dependence of Charge Mobility in Rubrene from Fragment Orbital-Based Surface Hopping" at the Thomas Young Centre student day! Well done, Jan.

Apr 22: Paper accepted in Nature Communication! Sam and Wei-Tao show how quantum delocalization boosts exciton transport in molecular organic semiconductors, thanks also to Lorenzo, Daniele and Antoine for your critical input!

Mar 22: Our latest paper in the Journal of the American Chemical Society provides new insight into charge transport in hematite - well done Chris!

Mar 22: Big welcome to Yucheng Xu who is visiting from Cambridge. Exciting to have an experimentalist among us!

Mar 22: Upcoming Research Seminar in the beautiful English country side:

Feb 22: Our take on charge transport in organics - the non-adiabatic dynamics perspective:   

Nov 21: Samuele wins the Marshall Stoneham Prize for his PhD thesis! Well deserved, Samuele!

Nov 21: Big welcome to Nora Gildemeister who joins our group as a guest from the University of Cologne for a couple of months.

Oct 21: Big welcome to Ke Wang who joins our group for an undergraduate project within his Physics degree course.

Sep 21: Matt's paper on the impact of crystallinity on charge carrier transport is out in Advanced Materials - quantum delocalization even in disordered semiconductors, FOB-SH at its best - well done all!

Sep 21: Our paper on Nanosecond Electron Transfer in Multi-heme Proteins is published - a true tour de force with electrochemistry and spectroscopy collaborators Julea Butt and Steve Meech - well done Xiaojing!

Sep 21: We are slowly returning to UCL - good to see faces, masked but real!

Jul 21: We have another Doctor this year: Congratulations, Matt!

Jun 21: Our IWOM workshop pulls in the crowds - 200 attendees!

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 (with John Tully attending :)

Sep 20 Matt's snapshot of a flickering polaron on the cover page of Adv. Theory Simul.!

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.