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Computational modeling of photo-phenomena in condensed phase

   School of Biological and Behavioural Sciences

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  Dr Rachel Crespo-Otero  Applications accepted all year round  Self-Funded PhD Students Only

About the Project

One Ph.D. studentship in computational chemistry is available to start in October 2015 at Queen Mary, University of London (QMUL), under the supervision of Dr. Rachel Crespo-Otero.
Queen Mary is one of the UK’s leading research-focused higher education institutions, member of the Russell group. Queen Mary is committed to the highest quality research. Based on a creative and culturally diverse area of east London, Queen Mary provides a completely integrated residential campus.

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 about the research in our group can be found in:

Techniques 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.

Eligibility: We are looking for highly motivated students with a strong background in computational chemistry, physics and/or materials science. Previous experience in code development is highly desirable but not a prerequisite.

Potential candidates should contact Dr. Rachel Crespo-Otero ([Email Address Removed]) including a CV, a statement of purpose and the contact details of two academic references.

Funding Notes

Self-funded students only


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
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