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Modeling of nonadiabatic phenomena in condensed phase

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  • Full or part time
    Dr Rachel Crespo-Otero
  • Application Deadline
    No more applications being accepted
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

One Ph.D. studentship in computational chemistry is available to start in October 2016 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.
If you want to know more about the project, contact Dr. Rachel Crespo-Otero ([Email Address Removed]) . 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.
The deadline for formal applications is 5:00 pm (GMT) on March 25th 2016 (

Funding Notes

The studentship will cover tutition fees and provide an annual tax-free maintenance allowance for 3 years at Research Councils UK rates (£16,057 in 2015/16).


1.) Crespo-Otero, R.; Kungwan, N.; Barbatti, M. Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer. Chem. Sci., 2015, 6, 5762.
2.) Skelton, J. M.; da Silva, E. L.; Crespo-Otero, R.; Hatcher, L. E.; Parker, S. C.; Raithby, P. R.; Walsh, A., Electronic Excitations in Molecular Solids: Bridging Theory and Experiment. Faraday Discuss. 2015, 177, 181.
3.) 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. Top. Curr. Chem. 2016, 368, 415.
4.) Crespo-Otero, R., Mardykov, A., Sanchez-Garcia, E., Sander, W, Barbatti, M., Phys. Chem. Chem. Phys. 2014, 16, 18877.

How good is research at Queen Mary University of London in Chemistry?

FTE Category A staff submitted: 14.00

Research output data provided by the Research Excellence Framework (REF)

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