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. |
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Recent Publications
L. Watson, C.D.Rankine and T.J.Penfold. Beyond Structural Insight: A Deep Neural Network for the Prediction of Pt L2/3-edge X-ray Absorption Spectra Phys. Chem. Chem. Phys. 22:9156-9167 (2022)
C.D.Rankine and T.J.Penfold. Accurate, Affordable and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network. Journal of Chemical Physics (2022)
F. Hainer, N. Alagna, A. Reddy Marri, T.J. Penfold, P.C. Gros, S. Haack, T. Buckup. Vibrational Coherence Spectroscopy identifies Ultrafast Branching in an Iron(II) Sensitizer. J. Phys. Chem. Lett. 12:8560-8565 (2021).
Full list can be found under publications.
C.D.Rankine and T.J.Penfold. Accurate, Affordable and Generalisable Machine Learning Simulations of Transition Metal X-ray Absorption Spectra using the XANESNET Deep Neural Network. Journal of Chemical Physics (2022)
F. Hainer, N. Alagna, A. Reddy Marri, T.J. Penfold, P.C. Gros, S. Haack, T. Buckup. Vibrational Coherence Spectroscopy identifies Ultrafast Branching in an Iron(II) Sensitizer. J. Phys. Chem. Lett. 12:8560-8565 (2021).
Full list can be found under publications.
Open Positions
We have two open PDRA positions! If you would like to work on machine learning methods for X-ray spectroscopy, don't hesitate to get in contact. For details see here.
There is always the possibility to join our group using a wide variety of funding schemes. For more information see Contact and Vacancies.
Upcoming Events
RSC Theoretical Chemistry Group Early Career Researchers Meeting (5th September 2022)
See: https://www.rsc.org/events/detail/73856/theoretical-chemistry-group-early-career-researchers-meeting
See: https://www.rsc.org/events/detail/73856/theoretical-chemistry-group-early-career-researchers-meeting