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:
“Thermoelectric transport in molecular crystals
driven by gradients of thermal electronic disorder”
“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
Jul 25: Filip selected to give a talk at Psi-k 2025 in Lausanne!
Jul 25: Congrats to Andras for the best poster at the Departmental Postgraduate Research Meeting - well done Andras!
Jul 25: Welcome to Sven, who is visiting us from Cologne, and welcome to our new postdoc Ben!
Jun 25: Welcome to our new postdocs Ilia and Sayan!
Jun 25: Kick off to our exciting ERC Advanced Grant EXCITING - special thanks to ERC for selecting it and to UKRI for funding it!
Oct 24: Jan Elsner awarded Marshall Stoneham Prize for best PhD thesis in the Condensed Matter and Materials Physics group (theory/computation) in 2023/24 - congrats Jan!!
Oct 24: Our paper on non-adiabatic dynamics simulation of thermoelectricity is out in Science Advances, exciting work in collaboration with Henning Sirringhaus group, Cambridge - very well done Jan, Aaron and Filip!
Oct 24: Warm welcome to our new PhD students Ewen and Oliver!
Oct 24: Andras to give talk at the MMM Hub conference on his work on multi-heme cytochrome junctions
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)