D. Shalashilin

发表

Quantum mechanics with the basis set guided by Ehrenfest trajectories: theory and application to spin-boson model.

D. Shalashilin, 2009, The Journal of chemical physics.

Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations

David R. Glowacki, A. Marks, D. Glowacki, 2014, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Fully Atomistic Simulations of Protein Unfolding in Low Speed Atomic Force Microscope and Force Clamp Experiments with the Help of Boxed Molecular Dynamics.

D. Shalashilin, Jonathan J. Booth, 2016, The journal of physical chemistry. B.

simulationsmultiscale technique for atomistic Recent applications of boxed molecular dynamics

D. Glowacki, D. Shalashilin, S. Vázquez, 2014 .

Simulation of the quantum dynamics of indistinguishable bosons with the method of coupled coherent states

D. Shalashilin, James A. Green, 2019, Physical Review A.

Description of tunneling with the help of coupled frozen Gaussians

D. Shalashilin, M. Child, Dmitrii V. Shalashilin, 2001 .

Locally coupled coherent states and Herman–Kluk dynamics

D. Shalashilin, M. Child, 2003 .

Unraveling the Factors That Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers

M. Alcamí, F. Martín, E. Paci, 2014 .

Method for predicting IVR-limited unimolecular reaction rate coefficients

D. Thompson, D. Shalashilin, 1997 .

Comparison of ultrafast electron and X-ray diffraction – A computational study

K. Saita, A. Kirrander, D. Shalashilin, 2017 .

Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: kinetics and product distributions.

M. L. González-Martínez, Stewart K. Reed, D. Shalashilin, 2011, The Journal of chemical physics.

Modeling of quantum-information processing with Ehrenfest guided trajectories: A case study with spin-boson-like couplings

A. Serafini, D. Shalashilin, S. Ye, 2012, 1201.6171.

Zombie states for description of structure and dynamics of multi-electron systems.

D. Shalashilin, 2018, The Journal of chemical physics.

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach.

S. Fernandez-Alberti, S. Tretiak, D. Makhov, 2016, Physical chemistry chemical physics : PCCP.

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks.

S. Fernandez-Alberti, S. Tretiak, D. Makhov, 2019, The Journal of chemical physics.

Numerical implementation and test of the modified variational multiconfigurational Gaussian method for high-dimensional quantum dynamics.

D. Shalashilin, M. Rontó, 2013, The journal of physical chemistry. A.

Guiding paths and time-dependent basis sets for wavefunction propagation

B. Jackson, D. Shalashilin, 2000 .

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging.

T. Martínez, D. Makhov, K. Saita, 2015, Physical chemistry chemical physics : PCCP.

Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning.

V. Stavros, D. Makhov, D. Shalashilin, 2019, Physical chemistry chemical physics : PCCP.

Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method.

M. Nix, K. Saita, D. Shalashilin, 2013, Physical chemistry chemical physics : PCCP.

Classical, quantum and statistical simulations of vibrationally excited HOSO(2): IVR, dissociation, and implications for OH + SO(2) kinetics at high pressures.

Stewart K. Reed, M. Pilling, D. Glowacki, 2009, Physical chemistry chemical physics : PCCP.

Mechanical Unfolding of Proteins—A Comparative Nonequilibrium Molecular Dynamics Study

M. Cieplak, V. Hytönen, D. Shalashilin, 2020, Biophysical journal.

Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: kinetics and product distributions.

M. L. González-Martínez, Stewart K. Reed, D. Shalashilin, 2011, The Journal of chemical physics.

Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning.

V. Stavros, D. Makhov, D. Shalashilin, 2019, Physical chemistry chemical physics : PCCP.

Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning.

V. Stavros, D. Makhov, D. Shalashilin, 2019, Physical chemistry chemical physics : PCCP.

The quasiclassical approximation in Delos—Thorson close-coupled equations for inelastic scattering

A. Michtchenko, D. Shalashilin, F. Lara, 1993 .

Test of the asymptotic method as applied to atom-diatom interaction potentials

D. Shalashilin, C. Ottinger, E. Nikitin, 1996 .

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations.

R. Shannon, D. Glowacki, D. Shalashilin, 2021, Journal of chemical theory and computation.

ELEY-RIDEAL AND HOT-ATOM REACTIONS OF H(D) ATOMS WITH D(H)-COVERED CU(111)SURFACES; QUASICLASSICAL STUDIES

M. Persson, B. Jackson, D. Shalashilin, 1999 .

Formation and dynamics of hot-precursor hydrogen atoms on metal surfaces: Trajectory simulations and stochastic models

B. Jackson, D. Shalashilin, 1998 .

Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation.

D. Makhov, D. Shalashilin, 2021, The Journal of chemical physics.

Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole

D. Makhov, D. Shalashilin, Sian Adeyemi, 2022, Journal of Physics Communications.

Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics

D. Makhov, D. Shalashilin, 2018, Chemical Physics.

Vibronic approach to dynamics of charge transfer in the [ArN2]+ system

D. Shalashilin, E. Nikitin, M. Ovchinnikova, 1987 .

Predicting nonstatistical unimolecular reaction rates using Kramers’ theory

D. Thompson, Yin Guo, D. Shalashilin, 1999 .

Intramolecular dynamics diffusion theory approach to complex unimolecular reactions

D. Thompson, Yin Guo, D. Shalashilin, 1999 .

Intrinsic non‐RRK behavior: Classical trajectory, statistical theory, and diffusional theory studies of a unimolecular reaction

D. Thompson, D. Shalashilin, 1996 .

Eley–Rideal and hot-atom dynamics of HD formation by H(D) incident from the gas phase on D(H)-covered Cu(111)

M. Persson, B. Jackson, D. Shalashilin, 1998 .

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.

T. Martínez, D. Makhov, W. Glover, 2014, The Journal of chemical physics.

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method.

K. Saita, D. Shalashilin, Kenichiro Saita, 2012, The Journal of chemical physics.

Ultrafast X-ray Scattering from Molecules.

K. Saita, A. Kirrander, D. Shalashilin, 2016, Journal of chemical theory and computation.

Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach

S. Fernandez-Alberti, D. Makhov, D. Shalashilin, 2017 .

Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence.

S. Fernandez-Alberti, S. Tretiak, D. Makhov, 2021, The journal of physical chemistry letters.

Vibronic Quantum Beating between Electronic Excited States in a Heterodimer.

S. Fernandez-Alberti, S. Tretiak, D. Makhov, 2020, The journal of physical chemistry. B.

An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules.

S. Fernandez-Alberti, S. Tretiak, D. Makhov, 2018, Physical chemistry chemical physics : PCCP.

Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems.

D. Shalashilin, 2011, Faraday discussions.

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine.

Dmitrii V Shalashilin, D. Shalashilin, 2010, The Journal of chemical physics.

The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems

D. Shalashilin, M. Child, 2004 .

The effect of sampling techniques used in the multiconfigurational Ehrenfest method.

D. Shalashilin, C. Symonds, J. A. Kattirtzi, 2018, The Journal of chemical physics.

A first-principles potential energy surface for Eley–Rideal reaction dynamics of H atoms on Cu(111)

L. Bengtsson, B. Hammer, M. Persson, 1999 .

Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach.

Lipeng Chen, D. Shalashilin, M. Gelin, 2021, The Journal of chemical physics.

Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: power law rate coefficients in cyclisation reactions.

Emanuele Paci, David R Glowacki, Dmitrii V Shalashilin, 2012, The Journal of chemical physics.

Dynamics of vibrational energy exchange in collisions of OH and OD radicals with N2. Application to the kinetics of OH-vibrational deactivation in the upper atmosphere

D. Shalashilin, S. Umanskii, Yu. M. Gershenzon, 1992 .

A two-layer approach to the coupled coherent states method.

Dmitrii V Shalashilin, James A Green, Adriano Grigolo, 2016, The Journal of chemical physics.

Cartesian coupled coherent states simulations: Ne(n)Br2 dissociation as a test case.

M. L. González-Martínez, Stewart K. Reed, D. Shalashilin, 2011, The Journal of chemical physics.

Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential

D. Shalashilin, James A. Green, 2015 .

Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables.

I. Burghardt, D. Shalashilin, 2008, The Journal of chemical physics.

Nine-dimensional quantum molecular dynamics simulation of intramolecular vibrational energy redistribution in the CHD3 molecule with the help of coupled coherent states

D. Shalashilin, M. Child, 2003 .

Quantum initial value representation simulation of water trimer far infrared absorption spectrum.

D. Clary, D. Shalashilin, M. Child, 2004, The Journal of chemical physics.

Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method.

Lipeng Chen, D. Shalashilin, M. Gelin, 2019, The Journal of chemical physics.

A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2.

D. Shalashilin, M. Child, 2005, The Journal of chemical physics.

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach.

T. Martínez, D. Makhov, D. Shalashilin, 2016, Faraday discussions.

Mechanisms of double ionization in strong laser field from simulation with Coupled Coherent States: Beyond reduced dimensionality models

A. Kirrander, D. Shalashilin, M. Child, 2008 .

Basis set sampling in the method of coupled coherent states: coherent state swarms, trains, and pancakes.

Dmitrii V Shalashilin, D. Shalashilin, M. Child, 2008, The Journal of chemical physics.

Initial value representation for the classical propagator and S-matrix with the help of coherent states

B. Jackson, D. Shalashilin, 1998 .

Boxed Molecular Dynamics: Decorrelation Time Scales and the Kinetic Master Equation.

Emanuele Paci, David R Glowacki, Dmitrii V Shalashilin, 2011, Journal of chemical theory and computation.

Real time quantum propagation on a Monte Carlo trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum.

D. Shalashilin, M. Child, 2004, The Journal of chemical physics.

A Blind Test of Computational Technique for Predicting the Likelihood of Peptide Sequences to Cyclize

Marcel Jaspars, Jonathan Booth, Christina-Nicoleta Alexandru-Crivac, 2017, The journal of physical chemistry letters.

Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states

D. Shalashilin, C. Symonds, Oliver Bramley, 2019, The Journal of Chemical Physics.

Quantum and semiclassical phase-space dynamics of a wave packet in strong fields using initial-value representations

D. Shalashilin, M. Rontó, C. F. D. M. Faria, 2014, 1405.2873.

Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields

A. Kirrander, D. Shalashilin, 2011 .

Multidimensional quantum propagation with the help of coupled coherent states

D. Shalashilin, M. Child, 2001 .

Time dependent quantum propagation in phase space

D. Shalashilin, M. Child, 2000 .

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method . Fully quantum 24 D simulation of pyrazine

D. Shalashilin, 2010 .

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Richard A. Messerly, S. Mukamel, S. Sharifzadeh, 2023, Journal of chemical theory and computation.

Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics.

D. Shalashilin, Jonathan J. Booth, S. Mapplebeck, 2021, The Journal of chemical physics.

Electronic energy levels with the help of trajectory-guided random grid of coupled wave packets. I. Six-dimensional simulation of H2.

D. Shalashilin, M. Child, 2005, The Journal of chemical physics.

A note on stochastic methods for trajectory simulations of atom–surface collisions

B. Jackson, D. Shalashilin, S. Nordholm, 2000 .

Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach.

Lipeng Chen, D. Shalashilin, M. Gelin, 2021, Journal of chemical theory and computation.

The effect of sampling techniques used in the multiconfigurational Ehrenfest method.

D. Shalashilin, C. Symonds, J. A. Kattirtzi, 2018, The Journal of chemical physics.

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics.

T. Martínez, D. Makhov, W. Glover, 2014, The Journal of chemical physics.