Phd Studentship: Organic Reaction Mechanism Investigation using Computations and Machine Learning

Location: UK Other

Dr. Kristaps Ermanis (www.nottingham.ac.uk/chemistry/people/kristaps.ermanis1 )

Starting date: Jan 2023 or not later than Oct 2023

Funded PhD project (UK/Home students only)

Project description

A fully funded PhD studentship is available at the University of Nottingham working in the general area of computational organic chemistry. Computational techniques have become key in understanding organic reaction mechanisms, and driving further enhancements in reactivity and selectivity. The aim of this PhD project is to gain deeper understanding of the mechanisms of wide variety of novel organic reactions through detailed density functional theory (DFT) computations, and to guide further reaction development.

The project will also aim to improve the computational workflows through automation and machine learning, to make the computational process more responsive and better capable of accelerating reaction development. The project will provide opportunities to collaborate with experimental groups in Nottingham and elsewhere, and to deliver key insights explaining the reaction mechanisms and factors driving reactivity and selectivity in catalytic and non-catalytic reactions. The group has excellent track record in reporting computational findings in high-impact papers, and this project is expected to have similar publication opportunities.

Based in the School of Chemistry, University of Nottingham, this project will provide extensive training in computational organic chemistry, with opportunities to also explore machine learning and programming.

Candidates will have a Chemistry, or Natural Sciences degree with a strong interest in organic chemistry and computations. Candidates should have good understanding of organic chemistry. Previous experience in computational techniques and programming is not required, but would be an advantage. The starting date for the project can be flexible: ideally January or April 2023 or, at the latest, Oct 2023. Prospective applicants are encouraged to contact Dr. Kristaps Ermanis ([email protected] ) for more details or enquires about the project.

Formal applications should be made online through the University of Nottingham’s online application system: www.nottingham.ac.uk/pgstudy/how-to-apply/apply-online.aspx

Funding notes

Fully funded studentship to commence before Oct 2023 (preferred starting date Apr 2023). UK students – tuition fees paid and full stipend, tax-free, for 42 months at the RCUK rate (currently £17,668 per annum).

Entry requirements

Applicants should have, or expected to achieve, at least a 2:1 Honours degree (or equivalent if from other EU countries) in Chemistry or a related subject. A MChem/MSc 4-year integrated Master’s, a BSc + MSc or a BSc with substantial research experience will be highly advantageous. Experience in one or more of the following will also be beneficial (but not essential): computational chemistry, programming (Python or other programming language), machine learning.

If English is not the candidate’s first language, they must provide evidence before the beginning of the studentship that they meet the University minimum English Language requirements (IELTS 6.0 with at least 5.5 in each element).