The Physical and Theoretical Chemistry Laboratory (the PTCL) is one of three laboratories comprising the Department of Chemistry, University of Oxford. The Laboratories were united 'under one roof' in 1993-94 to create the largest and most productive, '5* quality' university research laboratory in the UK, typically publishing around 200 original research papers and books each year. It accommodates nearly 30 academic staff, including in recent years 8 Fellows of the Royal Society and 7 Royal Society University Research Fellows (URF's). The laboratory also houses some 40 post-doctoral researchers (in recent years including Ramsay Fellows, Glasstone Fellows, Leverhume Fellows and Dorothy Hodgkin Fellows), around 100 graduate students (more than half supported by Research Council awards), and over 40 Part II undergraduate students. In addition, we regularly host senior and post-doctoral visiting researchers from all around the world.
The research activities of the Laboratory include most branches of physical and theoretical chemistry, and there is accommodation for about 130 postgraduate research workers, including those working for Part II of the Honour School of Chemistry.
Research is carried out in the fields outlined below (links to individual members of staff can be obtained by clicking on their name).
Structure at Interfaces
Aarts, Dullens, Foord, Perkin
(i) Surface and interfacial studies of soft matter, particularly polymeric and colloidal systems;
(ii) Neutron and X-ray scattering from surfaces and adsorbed molecules at liquid interfaces;
(iii) Adsorption, desorption, epitaxial growth, surface science.
Theoretical and Computational Chemistry
Barford, Clary, Doye, Galpin, Green, Logan, Manolopoulos, Wilson
(i) Condensed matter theory: many-body approaches to strongly correlated electron systems, electronic phase transitions, localization and quantum transport;
(ii) Internal dynamics of small molecules and molecular complexes, intramolecular vibrational relaxation, predissociation and ionization;
(iii) Quantum mechanics of molecular collisions, including reactive scattering;
(iv) Applications of the methods of artificial intelligence to the solution of scientific problems;
(v) Electronic and optical processes in organic macromolecular systems;
(vi)Theory and computer simulation of soft condensed matter and biological materials.
(vii) Application of quantum methods to problems in condensed phases and systems of biological importance;
(viii) Development of methods for large scale ab initio calculations with applications to biological systems and nanotechology.
(ix) Construction, development and application of atomistic simulation models. Network-forming materials, nanoparticles, low-dimensional solids, p- and T-driven phase transitions.
Spectroscopy, Photochemistry and Reaction Dynamics
Brouard, Hore, Kukura, Mackenzie, Ritchie, Softley, Vallance,
(i) Structure and properties of van der Waals molecules: microwave and infra-red laser diode spectroscopy;
(ii) Electronic spectroscopy of jet-cooled molecules and molecular clusters in both the frequency and time domains;
(iii) Laser spectroscopy and photophysics in the VUV and XUV: Rydberg states, photoionization and ZEKE photoelectron spectroscopy.
(iv) Gas phase molecular reaction dynamics; stereodynamics of photodissociation and bimolecular collisions, state-to-state dynamics of neutral and ionic reagents;
(v) Atmospheric photochemistry and kinetics;
(vi) Properties and collisions of highly electronically excited Rydberg molecules; ultracold molecules and ultracold reactive collisions;
(vii) Laser diagnostics in plasma chemistry, cavity enhanced diode laser absorption;
(viii) NMR, EPR and optical spectroscopic studies of free radical reactions;
(ix) Effects of magnetic fields on chemical reaction rates and yields;
(x) Real time nano-dynamics, light matter interaction, ultrafast nano-photonics.
Electrochemistry and electroanalysis
(i) Studies of liquid/liquid interfaces;
(ii) Electrochemistry of modified carbon electrodes and carbon nanotubes, nanoparticles;
(iii) Atomic force microscopy, ESR Electrochemistry;
(v) Room temperature ionic liquids;
(vi) Organic electrosynthesis;
(vii) Computation electrochemistry;
(viii) Corrosion, catalysis, molecular beam scattering and photochemistry at metal, semi-conductor and insulator surfaces.
Baldwin, Benesch, Hore, Kukura, Robinson, Wallace
(i) Computer aided molecular design;
(ii) Determination of protein structure and folding by real-time NMR;
(iii) Vibrational and electronic spectroscopy of jet-cooled molecules and molecular clusters of biological importance;
(iv) Simulation of biological electron transfer and redox properties;
(v) Studies of mechanism of avian magnetoreception;
(vi) Single-molecule fluorescence spectroscopy of membrane protein function;
(vii) Biological applications of mass spectrometry to the study of membrane proteins;
(viii) Real time nano-dynamics, light matter interaction, ultrafast nano-photonics.