[School of Natural Sciences PhD Scholarships] Computational Design of Sigma-Hole Organocatalysts: From Molecular Interactions to Predictive Catalyst Discovery

About the project

About the Project How can some of chemistry’s weakest molecular interactions be transformed into powerful tools for controlling chemical reactivity? This PhD project explores one of the most exciting emerging areas in modern chemistry: the use of σ-hole interactions, including halogen-, chalcogen- and pnictogen-bonding, to create new generations of catalysts. These highly directional non-covalent interactions have recently emerged as powerful alternatives to traditional activation strategies, yet many of the fundamental principles governing their behaviour remain unknown. Understanding and controlling these interactions represents a major scientific challenge and an exciting opportunity for catalyst discovery. The project will use advanced computational chemistry to investigate how molecular structure, electronic properties and non-covalent interactions influence catalytic activity and selectivity. The successful candidate will employ state-of-the-art quantum-chemical methods to uncover the molecular origins of σ-hole catalysis and develop new strategies for designing catalysts with improved performance. Particular emphasis will be placed on understanding fundamental structure-reactivity relationships and translating this knowledge into predictive catalyst design principles. The research will include: - Quantum-chemical investigations of halogen-, chalcogen- and pnictogen-bond donors. - Conformational analysis and reaction mechanism studies. - Characterisation of non-covalent interactions using modern electronic-structure methods. - Development of structure-property relationships governing catalyst performance. - Computational design and prioritisation of new catalyst candidates. - Interaction with experimental collaborators to evaluate selected catalyst designs. The project addresses fundamental questions in physical organic chemistry and catalysis, while contributing to the broader goal of developing more sustainable chemical transformations. Beyond catalyst discovery, the research will provide new insights into the role of weak interactions in controlling molecular behaviour, with relevance to fields ranging from supramolecular chemistry to molecular design. The student will join a vibrant and internationally recognised computational chemistry environment at the University of Manchester. Training will be provided in quantum chemistry, reaction mechanism analysis, conformational sampling, non-covalent interaction analysis, high-performance computing and scientific communication. The project offers opportunities to collaborate with leading researchers in the UK and internationally, present research at major conferences, and contribute to a rapidly growing area of contemporary chemical science. This project is expected to start in September 2027. Before you apply: We strongly recommend that you contact the supervisors for this project before you apply. How to apply: To be considered for this project you must complete a formal application through our online application portal. If you already have an applicant account this link will directly open an application for PhD School of Natural Sciences Scholarships . If you don’t already have an applicant account, please follow the instructions here . When applying, please specify the full title and supervisor/s of the project, details of your previous study, and names and contact details of two referees. You must also upload a Supporting Statement describing your motivation to apply to the project, your CV and transcripts of awarded and in-progress university qualifications . Please note late or incomplete applications will not be considered. Equality, diversity and inclusion are fundamental to the success of The University of Manchester and central to all our activities. A diverse research community strengthens creativity, productivity and quality, while increasing the societal and economic impact of our work. We welcome applicants from all career paths, backgrounds and sections of the community, regardless of age, disability, ethnicity, gender, gender expression, sexual orientation or transgender status. We welcome applications from candidates returning to study after a career break or experience in other roles. Flexible study arrangements may be available, including part-time study at 50%, 60% or 80%, subject to the requirements of the project and funder. Eligibility : The standard academic entry requirement for this PhD is an upper second-class (2:1) honours degree (or international equivalent) in Chemistry, Computational Chemistry, Physical Chemistry, Theoretical Chemistry, Chemical Physics or Organic Chemistry OR any upper-second class (2:1) honours degree and a Master’s degree at merit (or international equivalent) in Chemistry, Computational Chemistry, Physical Chemistry, Theoretical Chemistry, Chemical Physics or Organic Chemistry. Previous research experience in quantum chemistry and molecular modelling, computational chemistry software (e.g. Gaussian, ORCA), non-covalent interactions, scientific programming (e.g. Python), and data analysis is desirable. Candidates with a strong interest in computational chemistry, catalysis and molecular design are particularly encouraged to apply. This project will remain open until filled. If your application is submitted by 1 st November 2026, you can expect a decision by 18 th December 2026. If your application is submitted by 15 th January 2027, you can expect a decision by 30 th March 2027. Self or externally funded students can also be considered for this project. FSESoNS

Research areas