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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   

Publications

Makhov DV; Glover WJ; Martinez TJ; Shalashilin DV Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics. J Chem Phys 141 054110-, 2014
DOI:10.1063/1.4891530
View abstract

Booth JJ; Vazquez S; Martinez-Nunez E; Marks A; Rodgers J; Glowacki DR; Shalashilin DV Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations Philosophical transactions of the Royal Society of London. Series A: Mathematical and physical sciences 372 -, 2014
DOI:10.1098/rsta.2013.0384
View abstract

Nogueira JJ; Wang Y; Martín F; Alcamí M; Glowacki DR; Shalashilin DV; Paci E; Fernández-Ramos A; Hase WL; Martínez-Núñez E; Vázquez SA Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers Journal of Physical Chemistry C 118 10159-10169, 2014
DOI:10.1021/jp501841a
View abstract

Saita K; Nix MG; Shalashilin DV Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method. Phys Chem Chem Phys 15 16227-16235, 2013
DOI:10.1039/c3cp51199e
View abstract

Ronto M; Shalashilin DV Numerical implementation and test of the modified variational multiconfigurational Gaussian method for high-dimensional quantum dynamics. J Phys Chem A 117 6948-6959, 2013
DOI:10.1021/jp310976d
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Saita K; Shalashilin DV On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method. J Chem Phys 137 22A506-, 2012
DOI:10.1063/1.4734313
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Shalashilin DV; Beddard GS; Paci E; Glowacki DR Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: power law rate coefficients in cyclisation reactions. J Chem Phys 137 165102-, 2012
DOI:10.1063/1.4759088
View abstract

Ye S-Y; Shalashilin D; Serafini A Modeling of quantum-information processing with Ehrenfest guided trajectories: A case study with spin-boson-like couplings Physical Review A - Atomic, Molecular, and Optical Physics 86 -, 2012
DOI:10.1103/PhysRevA.86.032312
View abstract

Arbelo-González W; González-Martínez ML; Reed SK; Rubayo-Soneira J; Shalashilin DV Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: kinetics and product distributions. J Chem Phys 136 144303-, 2012
DOI:10.1063/1.3700156
View abstract

Wu J; Augstein BB; De CF; Faria M; Kirrander A; Shalashilin D Coupled-coherent state approach for high-order harmonic generation High Intensity Lasers and High Field Phenomena, HILAS 2012 -, 2012
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Wu J; Augstein BB; De CF; Faria M; Kirrander A; Shalashilin D Coupled-coherent state approach for high-order harmonic generation International Conference on Ultrafast Structural Dynamics, ICUSD 2012 -, 2012
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Wu J; Augstein BB; Kirrander A; Shalashilin D; De M Faria CF Coupled-coherent state approach for high-order harmonic generation Optics InfoBase Conference Papers -, 2012
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Wu J; Augstein BB; Kirrander A; Shalashilin D; De CF; Faria M Coupled-coherent state approach for high-order harmonic generation International Conference on Ultrafast Structural Dynamics, ICUSD 2012 -, 2012
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Wu J; Augstein BB; Kirrander A; Shalashilin D; De CF; Faria M Coupled-coherent state approach for high-order harmonic generation High Intensity Lasers and High Field Phenomena, HILAS 2012 -, 2012
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Kirrander A; Shalashilin DV Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields PHYSICAL REVIEW A 84 -, 2011
DOI:10.1103/PhysRevA.84.033406

Kirrander A; Shalashilin DV Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields Physical Review A - Atomic, Molecular, and Optical Physics 84 -, 2011
DOI:10.1103/PhysRevA.84.033406
View abstract

Glowacki DR; Paci E; Shalashilin DV Boxed Molecular Dynamics: Decorrelation Time Scales and the Kinetic Master Equation J CHEM THEORY COMPUT 7 1244-1252, 2011
DOI:10.1021/ct200011e

Reed SK; González-Martínez ML; Rubayo-Soneira J; Shalashilin DV Cartesian coupled coherent states simulations: Ne(n)Br2 dissociation as a test case. J Chem Phys 134 054110-, 2011
DOI:10.1063/1.3532407
View abstract

Shalashilin DV Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems FARADAY DISCUSSIONS 153 105-116, 2011
DOI:10.1039/c1fd00034a

Wu J; Augstein BB; Kirrander A; Shalashilin D; De CF; Faria M Coupled-coherent state approach for high-order harmonic generation Optics InfoBase Conference Papers -, 2011
View abstract

Shalashilin DV Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine. J Chem Phys 132 244111-, 2010
DOI:10.1063/1.3442747
View abstract

Martínez-Núñez E; Whalley CL; Shalashilin D; Plane JM Dynamics of Mg+ + H2O + He: capture, collisional stabilization and collision-induced dissociation. J Phys Chem A 114 6472-6479, 2010
DOI:10.1021/jp102454j
View abstract

Reed SK; Glowacki DR; Shalashilin DV Quantum dynamics simulations of energy redistribution in HO-SO2 CHEM PHYS 370 223-231, 2010
DOI:10.1016/j.chemphys.2010.02.010

Shalashilin D Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine THE JOURNAL OF CHEMICAL PHYSICS 132 -, 2010

Glowacki DR; Paci E; Shalashilin DV Boxed molecular dynamics: a simple and general technique for accelerating rare event kinetics and mapping free energy in large molecular systems. J Phys Chem B 113 16603-16611, 2009
DOI:10.1021/jp9074898
View abstract

Shalashilin DV Quantum mechanics with the basis set guided by Ehrenfest trajectories: theory and application to spin-boson model. J Chem Phys 130 244101-, 2009
DOI:10.1063/1.3153302
View abstract

Glowacki DR; Reed SK; Pilling MJ; Shalashilin DV; Martínez-Núñez E Classical, quantum and statistical simulations of vibrationally excited HOSO(2): IVR, dissociation, and implications for OH + SO(2) kinetics at high pressures. Phys Chem Chem Phys 11 963-974, 2009
DOI:10.1039/b816108a
View abstract

Shalashilin DV; Burghardt I Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables. J Chem Phys 129 084104-, 2008
DOI:10.1063/1.2969101
View abstract

Shalashilin DV; Child MS; Kirrander A Mechanisms of double ionization in strong laser field from simulation with Coupled Coherent States: Beyond reduced dimensionality models CHEMICAL PHYSICS 347 257-262, 2008
DOI:10.1016/j.chemphys.2007.11.006

Glowacki DR; Pilling MJ; Shalashilin D; Nunez EM PHYS 607-Dynamics simulations of the dissociation of vibrationally excited HOSO2 to OH and SO2: IVR, dissociation rates, and the OH + SO2 high pressure limit ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235 -, 2008

Shalashilin DV; Child MS Basis set sampling in the method of coupled coherent states: coherent state swarms, trains, and pancakes. J Chem Phys 128 054102-, 2008
DOI:10.1063/1.2828509
View abstract

Shalashilin D; Child MS Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes Journal of Chemical Physics 128 pp.054102-, 2008

Martinez-Nunez E; Shalashilin D Acceleration of classical mechanics of phase space constraints Journal of Chemical Theory and Computation 2 912-919, 2006

Sherratt PAJ; Shalashilin D; Child MS Description of multidimensional tunnelling with the help of coupled coherent states guided by classical Hamiltonians with quantum corrections Chemical Physics 322 127-134, 2006

Shalashilin DV; Child MS Electronic energy levels with the help of trajectory-guided random grid of coupled wave packets. I. Six-dimensional simulation of H2. J Chem Phys 122 224108-, 2005
DOI:10.1063/1.1926268
View abstract

Shalashilin DV; Child MS A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2. J Chem Phys 122 224109-, 2005
DOI:10.1063/1.1926269
View abstract

Shalashilin D; Child MS A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic state of H-2 Journal of Chemical Physics 122 pp.244109-, 2005

Shalashilin D; Child MS Electronic energy levels with the help of trajectory-guided random grid of coupled wave packets. I. Six-dimensional simulation of H-2 Journal of Chemical Physics 122 pp.224108-, 2005

Shalashilin D; Child MS The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems Chemical Physics 304 103-120, 2004

Shalashilin D; Child MS Real time quantum propagation on a Monte Carlo trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum Journal of Chemical Physics 121 3563-3568, 2004

Shalashilin D; Child M Quantum propagation on trajectory guided random grids of coupled coherent states, 2004

Shalashilin DV; Child MS; Clary DC Quantum initial value representation simulation of water trimer far infrared absorption spectrum. J Chem Phys 120 5608-5615, 2004
DOI:10.1063/1.1650299
View abstract

Shalashilin D; Child MS Quantum propagation on trajectory guided random grids of coupled coherent states Abstracts of papers of the American Chemical Society 227 279-279, 2004

Fuss; Champion; Blanchet; Nutt; Harvey; Soep; Buma; Blancafort; Martinez; Kohler; Temps; Doltsinis; Sundstrom; Koppel; Shalashilin; Child; Worth; Doltsinis; Rips; Olivucci; Truhlar; Baer; Balint-Kurti; Yarkony; Miller; Whitaker; Brown; Stolow; Parker; Blanchet; Softley; Loomis; Hernandez General discussion FARADAY DISCUSSIONS 127 227-266, 2004
DOI:10.1039/b407959k

Blancafort; Temps; Vallet; Lan; Buma; Kohler; Ashfold; Nix; Cronin; Lineberger; Ichino T; Gianola AJ; Child; Dixon; Truhlar; Koppel; Sundstrom; Robb; Blanchet; Martinez; Soep; Boggio-Pasqua; Worth; Shalashilin; Markmann; Greene; Baer; Yarkony; Olivucci; Tapia; Evenhuis; Gidopoulos General discussion FARADAY DISCUSSIONS 127 355-381, 2004
DOI:10.1039/b407960b

Shalashilin D; Child MS Nine-dimensional quantum molecular dynamics simulation of intramolecular vibrational energy redistribution in the CHD3 molecule with the help of coupled coherent states Journal of Chemical Physics 119 1961-1969, 2003
DOI:10.1063/1.1584663

Child MS; Shalashilin D Locally coupled coherent states and Herman-Kluk dynamics Journal of Chemical Physics 118 2061-2071, 2003

Shalashilin D; Child MS Multidimensional quantum propagation with the help of coupled coherent states Journal of Chemical Physics 115 5367-5375, 2001
DOI:10.1063/1.1394939

Shalashilin D; Child MS Description of tunneling with the help of coupled frozen Gaussians Journal of Chemical Physics 114 9296-9304, 2001
DOI:10.1063/1.1367392