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School of Biological and Chemical Sciences

Computational modeling of photo-phenomena in condensed phase

Supervisor: Dr Rachel Crespo-Otero

Project description

The project will focus on the study of photo-phenomena in condensed phase with particular interest in photo-catalytic reactions of relevance in biological systems and photoactive materials. This project will require the use of state of the art methods as well as the development and implementation of new techniques to study photochemical reactions in solid and liquid phases. Of particular interest is the implementation of methods to perform non-adiabatic dynamics simulations in solid state. These methods will be implemented in the Newton-X platform and in-house codes.

More information can be found on our research group website.

Facilities and training

The successful student will be trained in a wide range of electronic structure methods for ground and excited states and scientific computing. In addition to acquire transferable skills such as report writing, oral communication of results, project planning and organisation. All postgraduate researchers are part of the QMUL Doctoral College, which provides further high quality training in key skills such as critical thinking, teamwork and entrepreneurship.

For more information about School and College training visit our student support page.


  1. Barbatti, M.; Crespo-Otero, R.; Surface hopping with DFT excited states. Density-functional methods for excited states, edited by Ferré, N.; Filatov, M.; Huix-Rotllant, M. Top. Curr. Chem. In Press, Springer, 2015. (DOI: 10.1007/128_2014_605).
  2. Crespo-Otero, R., Mardykov, A., Sanchez-Garcia, E., Sander, W, Barbatti, M., Phys. Chem. Chem. Phys. 2014, 16, 18877.
  3. Crespo-Otero, R.; Mardyukov, A.; Sanchez-Garcia, E.; Barbatti, M.; Sander, W., ChemPhysChem 2013, 14, 827

See also