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  Machine learning algorithms for ab initio-based paramagnetic NMR analysis


   Department of Chemistry

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  Dr Elizaveta Suturina  No more applications being accepted  Funded PhD Project (UK Students Only)

About the Project

The University of Bath is inviting applications for the following PhD project under the supervision of Dr Elizaveta Suturina in the Department of Chemistry.

The anticipated start date is 30 September 2024 but earlier start dates can be considered on request.

Applicants with Home fee status ONLY will be considered for a fully-funded studentship. For more information, see the Funding Eligibility and Funding Noes sections below. Unfortunately, we CANNOT consider applications from International candidates for this project.

Overview of the Research:

Nuclear Magnetic Resonance (NMR) spectroscopy has become one of the essential characterisation techniques in chemistry. However, paramagnetic molecules are often discarded from NMR characterisation as analysis of their NMR spectra is deemed to be too complex. While there have been significant advances in the theoretical understanding of paramagnetic NMR (pNMR) spectra, there is still a huge gap between theory and experiment.

The proposed research project will innovate paramagnetic NMR data analysis by integrating high-level quantum chemistry methods, tailored models for paramagnetic shift and relaxation enhancement supported by machine learning with the goal of making pNMR analysis as simple, rigorous, and accessible as the standard NMR of diamagnetic molecules. 

Project keywords: Computational chemistry, molecular magnetism, machine learning, pNMR.

Candidate Requirements:

Applicants should hold, or expect to receive, a First Class or good Upper Second Class UK Honours degree (or the equivalent) in Chemistry, Biochemistry, Physics, Computer Science, Mathematical Science, Material Science, Natural Sciences, Chemical Engineering, Computational Biology/Chemistry, or a related subject. A master’s level qualification would also be advantageous and/or at least one year's experience in industry.

Non-UK applicants must meet our English language entry requirement.

Enquiries and Applications:

Applicants are encouraged to contact Dr Elizaveta Suturina on email address [Email Address Removed] before applying to find out more about the project and to discuss their suitability for the role.

Formal applications should be made via the University of Bath’s online application form for a PhD in Chemistry.

IMPORTANT:

  • In the ‘Funding your studies’ section of the application form, please select ‘EPSRC DTP’ from the first drop-down menu. In the ‘Your PhD project’ section, please quote the project title and lead supervisor’s name in the appropriate fields. Failure to complete these steps will cause a delay in processing your application and may cause you to miss the deadline.
  • Applications may close earlier than the advertised deadline if a suitable candidate is found; therefore, we recommend that you contact Dr Suturina before applying and submit your formal application as early as possible.

More information about applying for a PhD at Bath may be found on our website.

Funding Eligibility:

To be eligible for funding, you must qualify as a Home student. The eligibility criteria for Home fee status are detailed and too complex to be summarised here in full; however, as a general guide, the following applicants will normally qualify subject to meeting residency requirements: UK and Irish nationals (living in the UK or EEA/Switzerland), those with Indefinite Leave to Remain and EU nationals with pre-settled or settled status in the UK under the EU Settlement Scheme. This is not intended to be an exhaustive list. Additional information may be found on our fee status guidance webpage, on the GOV.UK website and on the UKCISA website

Equality, Diversity and Inclusion:

We value a diverse research environment and aim to be an inclusive university, where difference is celebrated and respected. We welcome and encourage applications from under-represented groups.

If you have circumstances that you feel we should be aware of that have affected your educational attainment, then please feel free to tell us about it in your application form. The best way to do this is a short paragraph at the end of your personal statement.


Biological Sciences (4) Chemistry (6) Computer Science (8) Mathematics (25) Physics (29)

Funding Notes

This project and the associated PhD studentship is open to candidates who qualify for Home fee status ONLY. The studentship will cover Home tuition fees, a stipend (£19,237 per annum, 2024/25 rate) and research/training expenses (£1,000 per annum) for 3.5 years. Unfortunately, we CANNOT consider applications from International students.

References

• Observability of paramagnetic NMR signals at over 10 000 ppm chemical shifts, L Gade, JC Ott, EA Suturina, I Kuprov, J Nehrkorn, A Schnegg, M Enders, Angew. Chemie Int. Ed., 2021, https://doi.org/10.1002/anie.202107944.
• A high‐resolution view of the coordination environment in a paramagnetic metalloprotein from its magnetic properties, E Ravera, L Gigli, EA Suturina, V Calderone, M Fragai, G Parigi, C Luchinat, Angew. Chemie Int. Ed., 2021, 60, 14960.
• Lanthanide-induced relaxation anisotropy, E Suturina, K Mason, CFGC Geraldes, NF Chilton, D Parker, I Kuprov, Phys. Chem. Chem. Phys., 2018, 20, 17676.

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