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School of Chemistry

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Computational and theoretical chemistry

Computational chemistry at Manchester covers a wide range of research topics in molecular chemistry, solid state chemistry and biochemistry, 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.

There are several areas of expertise within this research theme, and we encourage you to explore these and get in touch should you require any further information.

Examples of our different areas of expertise are listed below.

Bioanalytical sciences

Douglas Kell heads the Bioanalytical Sciences Group, which has particular emphasis on chemical genomics, network biology and e-Science.

Chemical reactivity simulation

Neil Burton develops and applies methods to simulate chemical reactivity, with focus on catalysis and reaction mechanisms.

D and f-element molecular magnetism modelling

Nicholas Chilton's research centres on the development of computational approaches to the modelling of d‑ and f‑element molecular magnetism and EPR properties.

Density functional theory and EPR/ENDOR spectroscopy

Patrick 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.

Electronic structure theory

Joe McDouall's research focuses on the development and application of electronic structure theory to chemical reaction pathways, mechanism and spectroscopy.

Molecular dynamics of sugar composition

Andrew Almond studies the molecular dynamics of sugar composition and function, and water/biomolecule interactions.

Partition function for studying multimolecular systems

Research in Richard Henchman's group targets the development of theoretical methods based on the partition function for studying the structure and stability of multimolecular systems.

Protein structure and function

Jim Warwicker studies structure and function in proteins and other biological molecules, including how information is transferred along biological pathways.

Quantum chemical topology

Our quantum chemical topology research, led by Paul Popelier, bridges the gap between quantum mechanical wavefunctions and chemical insight and prediction.

Quantum mechanical study of inorganic molecular chemistry

Nik Kaltsoyannis focuses on the quantum mechanical study of inorganic molecular and solid state chemistry, with emphasis on heavy element electronic structure and bonding.

Quantum mechanics in biological processes

Sam Hay focuses on the role of quantum mechanics in biological processes, for example electron and hydrogen transfer reactions.