The RCF staff provide expertise and training in a wide range of computational techniques as well as being the contact points for researchers wanting to make use of the facility.
Dr Herbert Früchtl
herbert.fruchtl@st-andrews.ac.uk
Room 101a,
School of Chemistry,
North Haugh,
St. Andrews KY16 9ST
Herbert Fruchtl's past experiences lie in the development and application of quantum chemistry software. In particular, he was involved in:
- Studying solids, surfaces and gas phase molecules with semiempirical methods
- Studying Van der Waals complexes with high accuracy methods (up to CCSD(T)).
- Modelling metal surfaces with density functional theory.
- Development of the NMChem suite of programs for massively parallel computers.
- Creating parallel versions of the semiempirical program MOPAC for distributed-memory computers using MPI and for symmetric multiprocessor systems using OpenMP.
- Supporting and optimising various quatum chemistry programs on different computers.
Research History
- Research scientist at Fujitsu Laboratories of Europe
- Postdoctoral researcher at Northwest National Laboratory
- Ph.D. in theoretical chemistry, University of Erlangen
- Diploma in physics, University of Regensburg
Dr Andrew Turner
Want to find the best time to see me? View my Google Calendar
andrew.turner@ed.ac.uk
Room 234 (Old Library),
School of Chemistry,
Joseph Black Building,
Edinburgh EH9 3JJ
The RCO for the School of Chemistry in Edinburgh has experience of both ab initio quantum chemical calculations and classical simulations of condensed phase systems. His previous research has covered many areas in collaboration with experiment, including:
- Simulation of gas adsorption in microporous carbons.
- Calculation of multiple electronic states for charge-transfer in collisions of highly-charged ions.
- Accurate quantum chemical determination of structure and vibrational properties of a wide variety of molecules for use with electron diffraction analysis.
- Study of the low-frequency dynamics of hydrogen-bonded liquids in conjunction with ultrafast spectroscopy.
Research History
- Research Fellow, Department of Physics, University of Strathclyde
- Research Associate, School of Chemistry, University of Edinburgh
- Ph.D., Department of Chemistry, University of Liverpool
- M.Phil., School of Chemistry, University of Wales, Bangor
- B.Sc.(Hons.), School of Chemistry, University of Wales, Bangor
