Computational Chemistry

Computational chemistry at Manchester covers a wide range of research topics in molecular and solid state chemistry, spanning the entire periodic table. We develop and apply chemical theories of bonding, structure, reactivity and mechanism using techniques based on quantum, molecular and statistical mechanics. Here you will find links to the individual research groups; we encourage you to explore these and contact the group leaders for further information.

Prof Kaltsoyannis focuses on the quantum mechanical study of inorganic molecular and solid state chemistry, with emphasis on heavy element electronic structure and bonding. The Quantum Chemical Topology group led by Prof Popelier bridges the gap between quantum mechanical wavefunctions and chemical insight and prediction, while Prof Kell heads the Bioanalytical Sciences group, which has particular emphasis on chemical genomics, network biology and e‑science. Dr McDouall’s research focuses on the development and application of electronic structure theory to chemical reaction pathways, mechanism and spectroscopy, and Dr O’Malley concentrates on the application of density functional theory and EPR/ENDOR spectroscopy to the characterisation of free radical intermediates in the electron transfer reactions of photosynthesis. Dr Burton develops and applies methods to simulate chemical reactivity, with focus on catalysis and reaction mechanisms, while research in Dr Henchman’s group targets the development of theoretical methods based on the partition function for studying the structure and stability of multimolecular systems. Finally, Dr Chilton’s research centres on the development of computational approaches to the modelling of d‑ and f‑element molecular magnetism and EPR properties.

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