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Dmitrii Shalashilin
Dmitrii Shalashilin
Professor of Computational Chemistry, University of Leeds
Email verificata su leeds.ac.uk - Home page
Titolo
Citata da
Citata da
Anno
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), 2014
2042014
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
1852004
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), 2009
1642009
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
K Saita, DV Shalashilin
The Journal of chemical physics 137 (22), 2012
1572012
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), 2010
1572010
Time dependent quantum propagation in phase space
DV Shalashilin, MS Child
The Journal of Chemical Physics 113 (22), 10028-10036, 2000
1322000
Multidimensional quantum propagation with the help of coupled coherent states
DV Shalashilin, MS Child
The Journal of Chemical Physics 115 (12), 5367-5375, 2001
1302001
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
1112017
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
1061999
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
962009
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
912004
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), 2008
902008
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
901999
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), 2008
832008
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
782015
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
751998
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
741998
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
641997
Ultrafast X-ray scattering from molecules
A Kirrander, K Saita, DV Shalashilin
Journal of chemical theory and computation 12 (3), 957-967, 2016
622016
Description of tunneling with the help of coupled frozen Gaussians
DV Shalashilin, MS Child
The Journal of Chemical Physics 114 (21), 9296-9304, 2001
612001
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20