Althorpe Group University of Cambridge

Theoretical Chemistry

PhD studentships available for UK/EU citizens starting in October 2017

Contact:

Prof. Stuart C. Althorpe
Department of Chemistry
University of Cambridge
Lensfield Road
Cambridge CB2 1EW, UK
sca10@cam.ac.uk
www.ch.cam.ac.uk/person/sca10

Welcome to the Althorpe group homepage

We are a theoretical and computational research group in the Department of Chemistry, University of Cambridge. Our research investigates quantum dynamics—the effects of quantum mechanics on the motion of atomic nuclei. We use a wide range of mathematical and computational techniques, from pen-and-paper derivations of new theory, to developing codes and algorithms for parallel CPUs and GPUs.

water hexamer
    Instanton tunnelling in (H2O)6.

Highlights of our research include the calculation of the first complete wave function of a chemical reaction (Nature 2002), which has allowed new interpretations of molecular beam experiments (Science 2012, PNAS 2014), the discovery of a topological property affecting winding round electronic degenaracies (Science 2005), and more recently the development of new dynamical theories based on the use of Feynman path-integral theory, including an instanton method for computing tunnelling paths (Science 2016, see figure on right), a fully quantum version of transition-state-theory (J Chem Phys 2013), and most recently, a new theory ('Matsubara dynamics') combining quantum statistics and classical dynamics (J Chem Phys 2015). More details about our research can be found here.