Theoretical and Computational Chemistry of Photo-excited States


   School of Engineering & Physical Sciences

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  Prof Martin Paterson  No more applications being accepted  Funded PhD Project (UK Students Only)

About the Project

This PhD opportunity will be based at Heriot-Watt University, Edinburgh.

Please contact Prof Martin Paterson ([Email Address Removed]) for further details.

This studentship will involve simulation of electronically excited molecules undergoing various processes including quenching, reactive photochemistry, internal conversion, and intersystem crossing. Applications of this work are wide and varied including photo-induced medicine and organic optoelectronics.

We have ongoing work in collaboration with leading experimental groups in ultrafast photochemistry, molecular scattering, photobiology and synthesis. There is opportunity to collaborate over a range of projects.

We are involved in development of new electronic structure methods for multi-reference problems, i.e., when standard molecular orbital theory breaks down. The project can involve various strands of development including active space models in selected configuration interaction, non-linear selected expansions, and connections to molecular dynamics codes.

The PhD studentship can involve both fundamental work as well as cutting edge applications work. There is however some flexibility to the tailor the project to student interests.

Chemistry (6)

References

Targeted Photoredox Catalysis in Cancer Cells: Huang, H,; Banerjee, S.; Qiu, K.; Blacque, O.; Malcomson, T.; Paterson, M. J.; Clarkson, G. J.; Staniforth, M.; Stavros, V. G.; Gasser, G.; Chao, H.; Sadler, P. J.; Nature Chem., 2019 (11), 1041.
A Systematic Construction of Configuration Interaction Wavefunctions in the Complete CI Space: Prentice, A. W.; Coe, J. P.; Paterson, M. J.; J. Chem. Phys., 2019 (151), 164112.
Rydberg-to-Valence Evolution in Excited State Molecular Dynamics: Paterson, M. J.; Townsend, D.; Int. Rev. Phys. Chem., 2020 (39), 517.
“Properties of Conjugated Materials from Quantum Chemistry Coupled to Molecular Dynamics Generated Ensembles”: Prentice, A. W.; Wildman, J.; Galbraith, I.; Paterson, M. J.; J. Phys. Chem. A, 2020 (124), 10667.
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 About the Project