School of Chemistry

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Dmitry Shalashilin

Professor of Computational Chemistry
Member of the Computational Chemistry and Chemical Physics group

Contact details

Room: 2.86
Tel: +44 (0)113 3437610
Email: D.Shalashilin@leeds.ac.uk

Keywords

Quantum and classical dynamics
Reactions and spectra




Photograph of Dmitry Shalashilin

Research interests

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.

Recently we proposed the method of Coupled Coherent States (CCS) [1-2] a useful technique of quantum dynamics, 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 method 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, and electron nonlinear attosecond dynamics in strong lased field.

Other interest cover accelerated classical molecular dynamics [3] and diffusional approach to classical and quantum dynamics [4]. These methods have been applied to simulations of chemical processes important for atmospheric chemistry, combustion and reactions on surfaces.

Useful links

Research Group   
   
CCP6 Workshop - Multidimensional Quantum Mechanics   

Selected publications

1. Shalashilin D.V. and Child M.S., J.Chem.Phys., 113, 10028 (2000); 114, 9296 (2001); 115, 5367 (2001); 119, 1961 (2003); 121, 3563 (2004); . 122, 224108, 2005; 122, 224109, 2005;

2. Shalashilin D.V., and Child M.S., Chem.Phys., 304,103, (2004)

3. Martínez-Núñez E., and Shalashilin D.V. J.Chem.Theory.Comp. 2, 912 (2006)

4. Shalashilin D.V., Thompson D.L., J.Chem.Phys., 105, 1833 (1996); 107, 6204 (1997)