We are a computational and theoretical chemistry research group based at the School of Natural and Environmental Sciences at Newcastle University. Our research interests are focused upon developing methods for and understanding excited state properties, nonadiabatic ultrafast dynamics and time-resolved spectroscopy.
In this site you can find out what’s going on in our laboratory, including our current research.
In this site you can find out what’s going on in our laboratory, including our current research.
Recent Publications
D. Garratt, L. Misiekis, D. Wood, E.W. Larsen, M. Matthews, O. Alexander, P. Ye, S. Jarosch, C. Ferchaud, C. Struber, A.S. Johnson, A.A. Bakulin, T.J. Penfold and J.P. Marangos. Direct observation of ultrafast exciton localisation in an organic semiconductor with soft X-ray transient absorption spectroscopy. Nature Communications 13:3414 (2022).
T. Katayama, T-K. Choi, D. Khakhulin, A.O. Dohn, C.J. Milne , G. Vance, Z. Németh, F.A. Lima, J. Szlachetko, T. Sato, S. Nozawa, S. Adach, M. Yabashi, T.J. Penfold, W. Gawelda, G. Levi. Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer. Chemical Science. DOI https://doi.org/10.1039/D2SC06600A (2023).
T.J. Penfold and C.D. Rankine A deep neural network for valence-to-core X-ray emission spectroscopy. Molecular Physics e2123406 (2022).
Full list can be found under publications.
T. Katayama, T-K. Choi, D. Khakhulin, A.O. Dohn, C.J. Milne , G. Vance, Z. Németh, F.A. Lima, J. Szlachetko, T. Sato, S. Nozawa, S. Adach, M. Yabashi, T.J. Penfold, W. Gawelda, G. Levi. Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer. Chemical Science. DOI https://doi.org/10.1039/D2SC06600A (2023).
T.J. Penfold and C.D. Rankine A deep neural network for valence-to-core X-ray emission spectroscopy. Molecular Physics e2123406 (2022).
Full list can be found under publications.
Open Positions
We have a funded PhD position in quantum dynamics to being in September 2024. If you are interested please get in touch. More information and details of how to apply can be found here.
There is always the possibility to join our group using a wide variety of funding schemes. For more information see Contact and Vacancies.
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HPC Consortium for X-ray Spectroscopy |
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We lead the HPC Consortium HPC-CONEXS. The objective of HPC-CONEXS is to take the lead on the development and distribution of computational tools to advance the detailed analysis of experimental XS data and leverage the synergies between experiment and theory developed through within the community to ensure maximal impact from the substantial UKRI investment into this area.
More details can be found at this site.
More details can be found at this site.