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Theory

In recent years, the Stavros group has begun to supplement it's experiment results with in-house theory work. The group regularly makes use of density functional theory, molecular dynamics, and post Hartree-Fock style methods to aid in the interpretation of ultrafast photochemistry data.

The Stavros group has two members for whom theory is their primary avenue for research: Matt Turner and Martin Lea. Matt's work primarily involves using (time-dependent) density functional theory and molecular dynamics to examine the effect of solvation on species of photochemical interest. Matt completed a PhD on this subject in collaboration with Dr Nick Hine in Physics.

Figure 1: Examples of explicit solvent calculations on alizarin in methanol [1]

Over the course of his PhD, Matt studied the effects of solvation on the colour of commercial dye alizarin [1], the effects of solvation on the ultrafast dynamics of the eumelanin building-block catechol [2], and the effects of solvation on multiple different sunscreen candidates[3-5]. As a PDRA, Matt is now studying the photochemistry of further UV-filters when dimerised.

Martin’s work is based around the theoretical design of photoswitching molecules coming from the hemithioindigo family. Under joint-supervision with Dr Reinhard Maurer, in his project he attempts to assess the design parameters of photoswitches and how their switching behaviour may be augmented or inhibited through chemical functionalization. To undergo this research, he uses a variety of electronic structure methods including (Time-Dependent) Density Functional Theory and multiconfigurational approaches such as the Complete Active Space Self Consistent Field techniques which are invaluable to uncovering the mechanism of how exactly these molecules switch.

His work extends to the condensed phase, attempting to evaluate the feasibility of adsorbing these molecules on metal electrodes in order to be incorporated into rational device design. This work is done in collaboration with the I09 beamline at Diamond Light Source which perform surface characterization techniques in order to determine the structure of molecules at surfaces.

Other members of the group utilizing theory include Emily Holt, Temitope Tosin Abiola, Konstantina Krokidi, Abbie Wittock, and Sofia Goia. These students are primarily interested in using theory to examine UV-Filter candidates and molecules of biological interest.[6-8]

References

1. Turner, M. A. P., Horbury, M. D., Stavros, V. G., & Hine, N. D., (2019), J. Phys. Chem. A, 123(4), 873-880.
2. Turner, M. A. P., Turner, R. J., Horbury, M. D., Hine, N. D. M., & Stavros, V. G. (2019), 151(8), 084305.
3. dN Rodrigues, N., Cole-Filipiak, N. C., Turner, M. A., Krokidi, K., Thornton, G. L., Richings, G. W., Hine, N. D. M., & Stavros, V. G. (2018), J. Chem. Phys., 515, 596-602.
4. Woolley, J. M., Peters, J. S., Turner, M. A., Clarkson, G. J., Horbury, M. D., & Stavros, V. G. (2019), Phys. Chem. Chem. Phys., 21(26), 14350-14356.
5. Horbury, M. D., Turner, M. A., Peters, J. S., Mention, M., Flourat, A. L., Hine, N. D., Allais, F., & Stavros, V. G. (2020), Front. Chem., 8, 633.
6. Holt, E. L., Krokidi, K. M., Turner, M. A., Mishra, P., Zwier, T. S., Rodrigues, N. D. N., & Stavros, V. G. (2020), Phys. Chem. Chem. Phys., 22(27), 15509-15519.
7. Whittock, A. L., Turner, M. A., Coxon, D. J., Woolley, J. M., Horbury, M. D., & Stavros, V. G. (2020), Front. Chem., 8.
8. Krokidi, K. M., Turner, M. A., Pearcy, P. A., & Stavros, V. G. (2020), Mol. Phys., e1811910.