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51

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

Kirrander, Adam, Shalashilin, Dmitrii V.

Journal:

Physical Review A

Year:

2011

Language:

english

File:

PDF, 944 KB

english, 2011

52

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

Shalashilin, Dmitrii V., Beddard, Godfrey S., Paci, Emanuele, Glowacki, David R.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.75 MB

english, 2012

53

Description of tunneling with the help of coupled frozen Gaussians

Shalashilin, Dmitrii V., Child, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 385 KB

english, 2001

54

Nine-dimensional quantum molecular dynamics simulation of intramolecular vibrational energy redistribution in the CHD[sub 3] molecule with the help of coupled coherent states

Shalashilin, Dmitrii V., Child, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 370 KB

english, 2003

55

Cartesian coupled coherent states simulations: NenBr2 dissociation as a test case

Reed, Stewart K., González-Martínez, Maykel L., Rubayo-Soneira, Jesús, Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 980 KB

english, 2011

56

A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H[sub 2]

Shalashilin, Dmitrii V., Child, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 289 KB

english, 2005

57

Method for predicting IVR-limited unimolecular reaction rate coefficients

Shalashilin, Dmitrii V., Thompson, Donald L.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 396 KB

english, 1997

58

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

Shalashilin, Dmitrii V., Jackson, Bret

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 406 KB

english, 1998

59

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

Makhov, Dmitry V., Saita, Kenichiro, Martinez, Todd J., Shalashilin, Dmitrii V.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.54 MB

english, 2015

60

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

Arbelo-González, Wilmer, González-Martínez, Maykel L., Reed, Stewart K., Rubayo-Soneira, Jesús, Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.81 MB

english, 2012

61

Intramolecular dynamics diffusion theory approach to complex unimolecular reactions

Guo, Yin, Shalashilin, Dmitrii V., Krouse, Justin A., Thompson, Donald L.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 322 KB

english, 1999

62

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

Shalashilin, Dmitrii V., Thompson, Donald L.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 456 KB

english, 1996

63

Locally coupled coherent states and Herman–Kluk dynamics

Child, M. S., Shalashilin, D. V.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 373 KB

english, 2003

64

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

Shalashilin, Dmitrii V., Child, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 364 KB

english, 2004

65

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

Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 697 KB

english, 2009

66

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

Makhov, Dmitry V., Glover, William J., Martinez, Todd J., Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 931 KB

english, 2014

67

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

Shalashilin, Dmitrii V., Child, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 479 KB

english, 2008

68

Coupled-coherent-states approach for high-order harmonic generation

Symonds, C., Wu, J., Ronto, M., Zagoya, C., Figueira de Morisson Faria, C., Shalashilin, D. V.

Journal:

Physical Review A

Year:

2015

Language:

english

File:

PDF, 901 KB

english, 2015

69

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

Zagoya, C, Wu, J, Ronto, M, Shalashilin, D V, Faria, C Figueira de Morisson

Journal:

New Journal of Physics

Year:

2014

Language:

english

File:

PDF, 3.99 MB

english, 2014

70

Simulation of effective vibrational-translational energy exchange in collisions of vibrationally excited OH with O2 on the model potential energy surface. Can the relaxation of OH(v) be one-quantum for low and multiquantum for high v?

Shalashilin, Dmitrii V., Michtchenko, Alexandre V., Umanskii, Stanislav Ya., Gershenzon, Yulii M.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 952 KB

english, 1995

71

[OSA High Intensity Lasers and High Field Phenomena - Berlin, Germany (2012..-..)] Research in Optical Sciences - Coupled-coherent State Approach for High-order Harmonic Generation

Wu, Jie, Augstein, Bradley B., Faria, Carla, Kirrander, Adam, Shalashilin, Dmitry

Year:

2012

Language:

english

File:

PDF, 617 KB

english, 2012

72

Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential

Green, James A., Shalashilin, Dmitrii V.

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

73

Ultrafast X-ray scattering from molecules

Kirrander, Adam, Saita, Kenichiro, Shalashilin, Dmitrii V

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 6.51 MB

english, 2015

74

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

Booth, Jonathan J., Shalashilin, Dmitrii V.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.68 MB

english, 2016

75

FDDYNAM16 Toward Fully Quantum Modelling of Ultrafast Photodissociation Imaging Experiments. Treating Tunnelling in the Ab Initio Multiple Cloning Approach.

Makhov, Dmitry, Martínez, Todd J., Shalashilin, Dimitry

Journal:

Faraday Discussions

Year:

2016

Language:

english

File:

PDF, 1.06 MB

english, 2016

76

A two-layer approach to the coupled coherent states method

Green, James A., Grigolo, Adriano, Ronto, Miklos, Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

77

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

Booth, J., Vazquez, S., Martinez-Nunez, E., Marks, A., Rodgers, J., Glowacki, D. R., Shalashilin, D. V.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

78

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

Shalashilin, Dmitrii V., Burghardt, Irene

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 278 KB

english, 2008

79

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

Stefanou, Minas, Saita, Kenichiro, Shalashilin, Dmitrii V., Kirrander, Adam

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 4.59 MB

english, 2017

80

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

Makhov, Dmitry, Symonds, Christopher, Fernandez-Alberti, Sebastian, Shalashilin, Dmitrii

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.33 MB

english, 2017

81

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

Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 440 KB

english, 2018

82

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

Freixas, Victor M., Fernandez-Alberti, Sebastian, Makhov, Dmitry V., Tretiak, Sergei, Shalashilin, Dmitrii

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.00 MB

english, 2018

83

Hysteresis Modelling of Mechanical Systems at Nonstationary Vibrations

Danilin, A. N., Shalashilin, A. D.

Journal:

Mathematical Problems in Engineering

Year:

2018

Language:

english

File:

PDF, 2.89 MB

english, 2018

84

Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space

Shannon, Robin J., Amabilino, Silvia, O'Connor, Mike, Shalashilin, Dmitrii V, Glowacki, David R

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 2.22 MB

english, 2018

85

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

Makhov, D.V., Shalashilin, D.V.

Journal:

Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.22 MB

english, 2018

86

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

Green, James A., Makhov, Dmitry V., Cole-Filipiak, Neil C., Symonds, Christopher, Stavros, Vasilios G., Shalashilin, Dmitrii V.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.39 MB

english, 2019

87

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning.

Symonds, Christopher, Makhov, Dmitry, Cole-Filipiak, Neil Charles, Green, James Alexander, Stavros, Vasilios, Shalashilin, Dimitry

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.56 MB

english, 2019

88

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning.

Symonds, Christopher, Makhov, Dmitry, Cole-Filipiak, Neil Charles, Green, James Alexander, Stavros, Vasilios, Shalashilin, Dimitry

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 1.56 MB

2019

89

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

Green, James A., Shalashilin, Dmitrii V.

Journal:

Physical Review A

Year:

2019

File:

PDF, 3.65 MB

2019

90

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

Chen, Lipeng, Gelin, Maxim F., Shalashilin, Dmitrii V.

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 12.09 MB

2019

91

Talin Rod Mechanical Unfolding: In Silico Study using Both Boxed and Steered Molecular Dynamics

Mykuliak, Vasyl V., Booth, Jonathan J., Shalashilin, Dmitrii V., HytÃ¶nen, Vesa P.

Journal:

Biophysical Journal

Year:

2020

File:

PDF, 46 KB

2020

92

Vibronic Quantum Beating between Electronic Excited States in a Heterodimer

Freixas, V. M., Tretiak, S., Makhov, D. V., Shalashilin, D. V., Fernandez-Alberti, S.

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 4.83 MB

2020

93

Mechanical Unfolding of ProteinsâA Comparative Nonequilibrium Molecular Dynamics Study

Mykuliak, Vasyl V., Sikora, Mateusz, Booth, Jonathan J., Cieplak, Marek, Shalashilin, Dmitrii V., HytÃ¶nen, Vesa P.

Journal:

Biophysical Journal

Year:

2020

File:

PDF, 1.68 MB

2020

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