PhD Computational Modelling of Organic Reaction Mechanisms in Loughborough United Kingdom | Loughborough University

This project aims to offer comprehensive understanding of a selected organic reaction mechanism. You can tailor the specific focus to match your research interests. Our team's prior research covers areas like enantioselective catalysis, photocatalysis, transition metal complexes, luminescent lanthanide sensors for biomolecules, optoelectronic materials, and natural product chemistry. We can simulate cutting-edge research conducted at Loughborough or establish international collaborations.

Our computational approach will employ the latest density functional theory techniques and high-level correlated ab initio methods to model intermediate and transition state energies. We'll incorporate additional factors - including solvent effects and thermostatistical corrections - using advanced methodologies. The project will also develop optimal strategies for data analysis and result presentation.

Participants will acquire hands-on experience in molecular computations, covering geometry optimization, frequency analysis, and advanced computational chemistry techniques. The program includes rigorous theoretical instruction and will build essential IT competencies.