Department of Chemistry   University of Oxford


Theory and modelling of complex systems

Quantum theory of strongly correlated materials; Quantum and chemical dynamics of condensed phases; Optical excitations in conjugated and polymeric materials; Complex reaction pathways, catalysis and energy applications; Atomic simulations of complex solids; Soft matter and biomaterials; Fluid flow and diffusion kinetics; Biomolecular dynamics, Biological structure, function and systems

Aarts; Baldwin, A; Barford; Battle; Clary; Compton; Doye; Goodwin; Green N.; Hore; Logan; Manolopoulos; McGrady; Paton; Wilson

Associated Website
Oxford Theoretical Chemistry Group


Selected Published Highlights include:

  • New methods for including quantum effects in molecular dynamics simulations: from liquid water to gas phase H-atom transfer (PNAS, 2013)
  • New many-body methods for nanoscale devices; first consistent theoretical understanding of zero-bias conductance in carbon nanotube quantum dots (PRL, 2008)
  • Determination of the influence of low-symmetry distortions on electron transport through metal-atom chains: When is a molecular wire really "broken”? (JACS, 2011)
  • Computational research revealing the structure and function of an antibiotic synthesis enzyme (Nature, 2012)
  • Development of oxDNA, the most successful coarse-grained model of DNA at the nucleotide level; applications in DNA biophysics and nanotechnology (ACS Nano, 2013).

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