PhD studentship in Computational Chemistry/Physics, University College London, Department of Physics and Astronomy   

A 3.5-year PhD studentship is available to work under the supervision of Prof Jochen Blumberger at the Condensed Matter and Materials Physics Laboratory, University College London, UK. The project involves the development and application of X-SH, a highly efficient non-adiabatic molecular dynamics programme for simulation of photo-induced charge generation in novel organic solar cell materials. You will contribute to the code development and you will apply the methodology to models of novel organic solar cell architectures. Your calculations will allow us to explain and interpret high time resolution electronic spectroscopies of these systems at a molecular level and they will help us find design rules for the development of new optoelectronic materials with unprecedented light-to-charge generation efficiencies. The project will contribute to a user-friendly open software tool and will yield important guidelines for the design of next-generation materials that have the potential to transform a promising clean energy technology.  

The envisioned X-SH methodology is an extension of the FOB-SH method we have developed for simulation of charge carrier transport in organic and biological materials. Interested candidates are invited to take a look at recent publications on this method, as listed on the group website  For instance,

[1] S. Giannini et al. “Chapter 6: From atomic orbitals to nano-scale charge transport with mixed quantum/classical non-adiabatic dynamics: method, implementation and application,” in Multiscale dynamics simulations: nano and nano-bio systems in complex environments, The Royal Society of Chemistry, 2022, pp. 172-202.  

[2] S. Giannini et al. “Quantum localization and delocalization of charge carriers in organic semiconducting crystals,” Nature Comm. 10, 3843, 2019.  

 Highly motivated students from Physics, Chemistry or Materials Science Departments are strongly encouraged to apply for this post. The candidate should have, or be about to receive, an honours degree (at least II.1 or equivalent) in Physics, Chemistry or a related subject. Good knowledge in quantum mechanics and statistical mechanics and interest in writing computer code is expected. Some experience with molecular simulation and scripting languages (e.g. python) is a plus.  

The start date of the studentship is 26. September 2022. A later start date is possible. The studentship will cover all university fees and includes funds for maintenance at the standard UK rate and for participation in international conferences and workshops. Due to funding restrictions, this studentship is open only to candidates who satisfy EPSRC eligibility requirements (i.e. from the UK/EU with 3 years residency in the UK). Please refer to the following website for eligibility criteria:

Please submit applications in the following format:

  • A CV, including full details of all University course grades to date, and, if relevant, details on scholarships, prizes and scientific papers published or in preparation.
  • Academic transcripts for undergraduate (Bachelor) and graduate (Master) studies.
  • Names, and email addresses of two academic or professional referees (at least one academic).
  • A personal statement (500 words maximum) outlining (i) your suitability for the project with reference to the criteria in the above person specification, (ii) what you hope to achieve from the PhD and (iii) your research experience to-date.

These four documents should be submitted as a single zip file to Jochen Blumberger, specifying in the subject line “PhD application”. The closing date for applications is 5. January 2022. All applications received by this date will be fully considered. Applications received after this date may be considered only if a suitable candidate has not been found by the above closing date.   

Informal enquiries regarding the vacancy can be made to Jochen Blumberger,


Other PhD studentships

Applications are invited for a PhD studentship in the Computational Physics and Chemistry group of Professor Jochen Blumberger, Department of Physics and Astronomy, University College London, UK.

Projects are available in the following areas:

  • Bioelectronics: Molecular simulation of gold-protein-gold junctions and calculation of their current-voltage response
  • Solar Cell Materials: Development and application of non-adiabatic molecular dynamics methods for simulation of exciton transport and dissociation at organic donor-acceptor interfaces
  • Organic Electronics: Development and application of non-adiabatic molecular dynamics methods for simulation of charge transport in covalent organic frameworks.

The projects will be carried out in close collaboration with international experimental partner laboratories and will aid the atomistic interpretation of current-voltage measurements or ultra-fast optical pump-probe experiments. Access to high performance computing facilities will be provided. Interested candidates may want to take a look at recent group publications in the field, listed on the group website.

Highly motivated students from Physics, Chemistry or Materials Science Departments are strongly encouraged to apply. Good knowledge in quantum mechanics and statistical mechanics is expected and interest in writing computer code and shell scripts is an advantage. Interested candidates are requested to send a CV and a transcript of undergraduate studies (and Master studies if applicable) to Jochen Blumberger,

Suitable applicants from the UK and EU will be considered for GRS/ORS studentships or UK Research Council Studentships.

Chinese nationals will be considered for the UCL  Dean’s Prize which will cover all tuition fees for 4 years. If successful, the candidate then applies to the Chinese Scholarship Council which covers living expenses for 4 years. Further information can be found here.

It is advised that informal enquiries should be sent to Jochen Blumberger in due course, to allow enough time for preparation of application documents.

Post-doctoral research

I always welcome post-doctoral researchers who consider applying for their own financial support. Please send me an email. I would be happy to discuss with you potential projects and applications. Here are a few links for personal postdoctoral fellowships:

PhD study
If you would like to do a PhD in my group and want to apply for your own studentship (e.g. in your home country) please send me an email. I would be happy to discuss with you potential projects and applications. Useful information on PhD applications to UCL can be found at the UCL postgraduate prospectus.