Professor Dmitry Shalashilin
- Position: Professor of Computational Chemistry
- Areas of expertise: Quantum and classical dynamics; reactions and spectra.
- Email: D.Shalashilin@leeds.ac.uk
- Phone: +44(0)113 343 7610
- Location: 2.86 Chemistry West
I was very lucky to receive my education in mathematics and science from very early age at one of the best mathematics schools in the USSR, which was and still is located in the hart of Moscow, just one block from Kremlin. My math teacher Rafail Kalmanovich Gordin is still teaching there and he is one of the most prominent teaches in Russia. After that I graduated from Moscow Institute of Physics and Technology, one of the leading Russian science universities, where research was always regarded as the most important part of education. My first research project there was purely experimental and was focused on the investigation of heat transfer by radiation in the heat shield of Russian space shuttle Buran. I did not go to see the launch of the craft in 1988, because at that time I have already moved to theoretical chemical physics. My PhD project was focused on the dynamics of atomic and molecular collisions and was supervised by Prof. M.Ya.Ovchinnikova and Prof. E.E.Nikitin. Later I worked at the Theoretical Department of Institute of Chemical Physics USSR and Russia Academy of Sciences. That time the institute was still led by Nikolay Semyonov, a Nobel prise laureate for the discovery of branched chain chemical reactions. Then I worked as a research scientist at National University of Mexico, at Oklahoma State University with Prof. D.L. Thompson on classical Molecular Dynamics simulations, at University of Massachusetts with Prof Bret Jackson on the new mechanisms of reactions on surfaces, and last but not least at Oxford University with Prof Mark Child, where we have developed new computational methods of quantum dynamics. I started in Leeds in 2007 where I have been ever since. I believe that for a scientist it is important to try many different projects and to work with many different people. I am certainly very grateful to everyone I mentioned above to many more people I was lucky to work together or simply to discuss science.
My research interests are focused on computational methods of quantum and classical mechanics and their applications. The goal is to develop more efficient numerical methods for simulations in chemistry.
My group and I have developed a number of computational methods of quantum dynamics such Coupled Coherent States (CCS) and Multiconfigurational Ehrenfest (MCE) , which avoids exponential scaling of quantum basis set with the number of degrees of freedom and therefore allows fully quantum and exact simulations of systems with many degrees of freedom. The methods exploits correspondence between quantum and classical worlds to speed up quantum mechanical simulations. Current project aims both at further development of methodology and broad range of applications, which cover spectroscopy of small clusters and biomolecules, quantum dynamics of vibrational energy redistribution, reaction dynamics, ultrafast photochemistry, and electron nonlinear attosecond dynamics in strong lased field.
Other interest cover accelerated classical molecular dynamics and diffusional approach to classical and quantum dynamics. These methods have been applied to simulations of chemical processes important for atmospheric chemistry, combustion and reactions on surface as well a number of bio-related problems, such as peptide cyclization and protein unfolding.
I teach the course of physics and mathematics for chemists for first year students as well as introduction in computational chemistry for the final year. For current PhD projects available in my group please check the departmental web page.
Research groups and institutes
- Computational Chemistry and Chemical Physics