Dmitrii Shalashilin
Dmitrii Shalashilin
Professor of Computational Chemistry, University of Leeds
Verified email at leeds.ac.uk - Homepage
Title
Cited by
Cited by
Year
The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems
DV Shalashilin, MS Child
Chemical physics 304 (1-2), 103-120, 2004
1542004
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
DV Makhov, WJ Glover, TJ Martinez, DV Shalashilin
The Journal of chemical physics 141 (5), 054110, 2014
1222014
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
K Saita, DV Shalashilin
The Journal of chemical physics 137 (22), 22A506, 2012
1182012
Multidimensional quantum propagation with the help of coupled coherent states
DV Shalashilin, MS Child
The Journal of Chemical Physics 115 (12), 5367-5375, 2001
1182001
Time dependent quantum propagation in phase space
DV Shalashilin, MS Child
The Journal of Chemical Physics 113 (22), 10028-10036, 2000
1182000
Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
DV Shalashilin
The Journal of chemical physics 132 (24), 244111, 2010
1152010
Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model
DV Shalashilin
The Journal of chemical physics 130 (24), 244101, 2009
1082009
Eley–Rideal and hot-atom reactions of H (D) atoms with D (H)-covered Cu (111) surfaces; quasiclassical studies
DV Shalashilin, B Jackson, M Persson
The Journal of chemical physics 110 (22), 11038-11046, 1999
981999
A first-principles potential energy surface for Eley–Rideal reaction dynamics of H atoms on Cu (111)
M Persson, J Strömquist, L Bengtsson, B Jackson, DV Shalashilin, ...
The Journal of chemical physics 110 (4), 2240-2249, 1999
851999
Real time quantum propagation on a Monte Carlo trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum
DV Shalashilin, MS Child
The Journal of chemical physics 121 (8), 3563-3568, 2004
812004
Boxed molecular dynamics: a simple and general technique for accelerating rare event kinetics and mapping free energy in large molecular systems
DR Glowacki, E Paci, DV Shalashilin
The Journal of Physical Chemistry B 113 (52), 16603-16611, 2009
742009
Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables
DV Shalashilin, I Burghardt
The Journal of chemical physics 129 (8), 084104, 2008
742008
Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes
DV Shalashilin, MS Child
The Journal of chemical physics 128 (5), 054102, 2008
712008
Formation and dynamics of hot-precursor hydrogen atoms on metal surfaces: Trajectory simulations and stochastic models
DV Shalashilin, B Jackson
The Journal of chemical physics 109 (7), 2856-2864, 1998
691998
Eley–Rideal and hot-atom dynamics of HD formation by H (D) incident from the gas phase on D (H)-covered Cu (111)
DV Shalashilin, B Jackson, M Persson
Faraday Discussions 110, 287-300, 1998
691998
Monte Carlo variational transition-state theory study of the unimolecular dissociation of RDX
DV Shalashilin, DL Thompson
The Journal of Physical Chemistry A 101 (5), 961-966, 1997
571997
Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging
DV Makhov, K Saita, TJ Martinez, DV Shalashilin
Physical Chemistry Chemical Physics 17 (5), 3316-3325, 2015
552015
Ab initio quantum direct dynamics simulations of ultrafast photochemistry with multiconfigurational Ehrenfest approach
DV Makhov, C Symonds, S Fernandez-Alberti, DV Shalashilin
Chemical Physics 493, 200-218, 2017
532017
Description of tunneling with the help of coupled frozen Gaussians
DV Shalashilin, MS Child
The Journal of Chemical Physics 114 (21), 9296-9304, 2001
512001
Boxed molecular dynamics: decorrelation time scales and the kinetic master equation
DR Glowacki, E Paci, DV Shalashilin
Journal of chemical theory and computation 7 (5), 1244-1252, 2011
462011
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Articles 1–20