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:
“Machine learning the electric field response of condensed phase systems using perturbed neural network potentials”
“Disorder-Induced Transition from Transient Quantum Delocalization to Charge Carrier Hopping Conduction in a Nonfullerene Acceptor Material”
“Shallow conductance decay along the heme array of a single tetra-heme protein wire”
“Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches”
“Transiently delocalized states enhance hole mobility in organic molecular semiconductors”
“Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions”
Recent News
Sep 24: Our paper on (E-field) Perturbed Neural Network Potentials is accepted in Nature Communications - congrats Kit and Philipp!
Sep 24: Kit selected to give a talk on machine learning molecular dynamics with electric fields at the Computational Molecular Science (CMS) conference in Warwick
Mar 24: EXCITING! We won an ERC Advanced Grant EXCITING: New Horizons in Excited State Dynamics in Organic Electronic Materials: Better, Larger, Faster
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!