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:

Hafizi_JCTC_2023

“Transiently delocalized states enhance hole mobility in organic molecular semiconductors”

Hafizi_JCTC_2023

“Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches”

Futera-2023-JPCL

“Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions”

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”

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Recent News

Dec 23: Jan passed his PhD viva with flying colours - congrats Dr Elsner!

Sep 23: Another feat with FOB-SH - showing how insulating groups increase charge mobility of organic molecular crystals - special thanks to Samuele, David Beljonne (Mons) and Mischa Bonn's Team (Max Planck Institute). https://www.nature.com/articles/s41563-023-01664-4

Jun 23: Big welcome to Filip Ivanovic who will join us this summer before starting a PhD in October.

May 23: Jan wins joint 1st prize for his talk at the 2023 TYC Student Day - Congrats!!

Oct 22: A warm welcome to our new PhD students Aaron, Andras and Kit!

Sep 22: Jochen new Head of Condensed Matter & Materials Physics!

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!