# 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: 2.86Tel: +44 (0)113 3437610

Email: D.Shalashilin@leeds.ac.uk

### Keywords

Quantum and classical dynamics

Reactions and spectra

## 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

**Stefanou M, Saita K, Shalashilin DV, Kirrander A** Comparison of ultrafast electron and X-ray diffraction– A computational study *Chemical Physics Letters* **683** 300-305, 2017

DOI:10.1016/j.cplett.2017.03.007

View abstract

**Makhov DV, Symonds C, Fernandez-Alberti S, Shalashilin DV** Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach *Chemical Physics* **493** 200-218, 2017

DOI:10.1016/j.chemphys.2017.04.003

View abstract

**Booth J, Alexandru-Crivac CN, Rickaby KA, Nneoyiegbe AF, Umeobika U, McEwan AR, Trembleau L, Jaspars M, Houssen WE, Shalashilin DV** A Blind Test of Computational Technique for Predicting the Likelihood of Peptide Sequences to Cyclize *Journal of Physical Chemistry Letters* **8** 2310-2315, 2017

DOI:10.1021/acs.jpclett.7b00848

View abstract

**Fernandez-Alberti S, Makhov DV, Tretiak S, Shalashilin DV** Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach *Physical Chemistry Chemical Physics* **18** 10028-10040, 2016

DOI:10.1039/c5cp07332d

View abstract

**Kirrander A, Saita K, Shalashilin DV** Ultrafast X-ray Scattering from Molecules *Journal of Chemical Theory and Computation* **12** 957-967, 2016

DOI:10.1021/acs.jctc.5b01042

View abstract

**Booth JJ, Shalashilin DV** Fully Atomistic Simulations of Protein Unfolding in Low Speed Atomic Force Microscope and Force Clamp Experiments with the Help of Boxed Molecular Dynamics *Journal of Physical Chemistry B* **120** 700-708, 2016

DOI:10.1021/acs.jpcb.5b11519

View abstract

**Green JA, Grigolo A, Ronto M, Shalashilin DV** A two-layer approach to the coupled coherent states method *Journal of Chemical Physics* **144** -, 2016

DOI:10.1063/1.4939205

View abstract

**Makhov DV, Martinez TJ, Shalashilin DV** Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach *Faraday Discussions* **194** 81-94, 2016

DOI:10.1039/c6fd00073h

View abstract

**Green JA, Shalashilin DV** Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential *Chemical Physics Letters* **641** 173-180, 2015

DOI:10.1016/j.cplett.2015.10.073

View abstract

**Symonds C, Wu J, Ronto M, Zagoya C, Faria CFDM, Shalashilin DV** Coupled-coherent-states approach for high-order harmonic generation *Physical Review A* **91** -, 2015

DOI:10.1103/PhysRevA.91.023427

View abstract

**Makhov DV, Saita K, Martinez TJ, Shalashilin DV** Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging *Physical Chemistry Chemical Physics* **17** 3316-3325, 2015

DOI:10.1039/c4cp04571h

View abstract

**Zagoya C, Wu J, Ronto M, Shalashilin DV, Faria CFDM** Quantum and semiclassical phase-space dynamics of a wave packet in strong fields using initial-value representations *New Journal of Physics* **16** -, 2014

DOI:10.1088/1367-2630/16/10/103040

View abstract

**Makhov DV, Glover WJ, Martinez TJ, Shalashilin DV** Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics. *Journal of Chemical Physics* **141** -, 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

**Ronto M, Shalashilin DV** Numerical Implementation and Test of the Modified Variational Multiconfigurational Gaussian Method for High-Dimensional Quantum Dynamics *Journal of Physical Chemistry A* **117** 6948-6959, 2013

DOI:10.1021/jp310976d

View abstract

**Saita K, Nix MGD, Shalashilin DV** Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method *Physical Chemistry Chemical Physics* **15** 16227-16235, 2013

DOI:10.1039/c3cp51199e

View abstract

**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

View abstract

**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

View abstract

**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 SY, 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 *International Conference on Ultrafast Structural Dynamics, ICUSD 2012* -, 2012

View abstract

**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

View abstract

**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

View abstract

**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

**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

**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 JMC** 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

**Agapov MS, Kuznetsov EB, Shalashilin VI** Numerical modeling of the problem of strong nonlinear deformation in Eulerian coordinates *Mathematical Models and Computer Simulations* **1** 263-273, 2009

DOI:10.1134/S2070048209020094

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 *ABSTR PAP AM CHEM S* **227** , 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

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