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:

Peng-2022-JPCL

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

Schienbein-PCCP-2022

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

Ahart-JCTC-2022

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

JACS_Mar_2022

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

NatCommun_2022

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

AccChemRes-Feb-2022

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

JCP_Dec_2021

“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! https://pubs.acs.org/doi/10.1021/acs.jpclett.2c01928 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! https://www.nature.com/articles/s41467-022-30308-5

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: https://blumberger.net/wp-content/uploads/2022/02/program-Chicheley-.pdf

Feb 22: Our take on charge transport in organics - the non-adiabatic dynamics perspective: https://doi.org/10.1021/acs.accounts.1c00675   

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 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.