Dr Simon Coles,Manager, EPSRC National Crystallography Service, University of Southampton. .
Brief CV:
Sept. 1998- Manager, EPSRC National Crystallography Service,
University of Southampton.
Present Responsible for maintainance of the KappaCCD diffractometer,
routine running of the research group and National Service and interaction
with subscribers. Directing the furthering of the capabilities,
administration and communication with users of the Service. Continuance of
personal research interests.
Dec. 1997-Aug. 1998 EPSRC National Crystallography Service, UWC. Part-time Research Technician responsible for data collection and structure solution, involving the use of FAST TV Area Detector, KappaCCD and CAD4 diffractometers. Resposible for commissioning and maintainance of the CAD4 diffractometer. Studies in phase elucidation and structure solution from powder samples using the Nonius Inel PDS120 diffractometer. CLRC Laboratory, Daresbury. Consultant for the maintainance, use and introduction of new users to the single crystal diffraction beam-line on the SRS (Station 9.8).
Mar. 1997-Dec. 1997 Royal Institution of Great Britain (London) and CLRC Laboratory (Daresbury). Post-Doctoral Research Assistant responsible for comissioning, testing and the introduction of users to a new single crystal diffraction beam-line at the Synchrotron Radiation Source (Daresbury). Research projects included structural characterisation and experiments upon microporous materials, charge density determinations and high temperature and pressure studies.
Jul. 1993 -Mar. 1997 EPSRC National Crystallography Service. UWC. Technician responsible for data collection and structure elucidation concerning Inorganic samples. Also encompassing general administration, maintainance of the FAST TV Area Detector Diffractometer and crystallographic research.
Brief summary of expertise and significant research achievements:
Research interests are widespread throughout the field, but primarily
include;
Development of diffraction instrumentation, software and techniques, particularly with respect to high-throughput experiments. Primarily: high flux x-ray generation, robotics, automation, remote experiment control and 'High Throughput Crystallography'.
e-Science applications in structural chemistry and the electronic management of the entire crystallographic experiment, from crystal selection to publication.
Structural systematics of related series of compounds by theoretical and experimental methods, particularly studies of the effects of steric and electronic factors on molecular structure and reactivity.
Determination of electron and charge density distributions in organic and biochemically active molecules and in transition metal complexes, by high resolution, low temperature X-ray diffraction studies.
Computer simulation and modelling (empirical and ab initio) of molecular structures and charge densities.
Pharmaceutical chemistry, particularly high-throughput screening and
analysis by complimentary approaches and studies on polymorphism, salt
formation and crystal growth.
