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.
Douglas Kell heads the Bioanalytical Sciences Group, which has particular emphasis on chemical genomics, network biology and e-Science.
Neil Burton develops and applies methods to simulate chemical reactivity, with focus on catalysis and reaction mechanisms.
Nicholas Chilton's research centres on the development of computational approaches to the modelling of d‑ and f‑element molecular magnetism and EPR properties.
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.
Joe McDouall's research focuses on the development and application of electronic structure theory to chemical reaction pathways, mechanism and spectroscopy.
Andrew Almond studies the molecular dynamics of sugar composition and function, and water/biomolecule interactions.
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.
Jim Warwicker studies structure and function in proteins and other biological molecules, including how information is transferred along biological pathways.
Our quantum chemical topology research, led by Paul Popelier, bridges the gap between quantum mechanical wavefunctions and chemical insight and prediction.
Nik Kaltsoyannis focuses on the quantum mechanical study of inorganic molecular and solid state chemistry, with emphasis on heavy element electronic structure and bonding.
Sam Hay focuses on the role of quantum mechanics in biological processes, for example electron and hydrogen transfer reactions.