Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations

A. A. Neufeld; D. Schwarzer; J. Schroeder; J. Troe

doi:10.1063/1.1587125

Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations

The Journal of Chemical Physics ◽

10.1063/1.1587125 ◽

2003 ◽

Vol 119 (5) ◽

pp. 2502-2512 ◽

Cited By ~ 15

Author(s):

A. A. Neufeld ◽

D. Schwarzer ◽

J. Schroeder ◽

J. Troe

Keyword(s):

Molecular Dynamics ◽

Vibrational Energy ◽

Energy Relaxation ◽

Vibrational Energy Relaxation

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Molecular dynamics simulation of vibrational energy relaxation of highly excited molecules in fluids. I. General considerations

The Journal of Chemical Physics ◽

10.1063/1.478422 ◽

1999 ◽

Vol 110 (11) ◽

pp. 5273-5285 ◽

Cited By ~ 16

Author(s):

V. S. Vikhrenko ◽

C. Heidelbach ◽

D. Schwarzer ◽

V. B. Nemtsov ◽

J. Schroeder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Vibrational Energy Relaxation ◽

Excited Molecules

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Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp0304982 ◽

2003 ◽

Vol 107 (43) ◽

pp. 9070-9078 ◽

Cited By ~ 66

Author(s):

Qiang Shi ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Liquid Oxygen ◽

Vibrational Energy Relaxation

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Molecular dynamics simulation of hydrogen isotope-terminated silicon(111) and (110) surfaces: calculation of vibrational energy relaxation rates of hydrogen isotope stretching modes

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00012-9 ◽

2000 ◽

Vol 318 (1-3) ◽

pp. 7-14 ◽

Cited By ~ 6

Author(s):

Ying-Chieh Sun ◽

Hsiu-Feng Lu ◽

Ming-Shun Ho

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Hydrogen Isotope ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Relaxation Rates ◽

Vibrational Energy Relaxation

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Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O

The Journal of Chemical Physics ◽

10.1063/1.3126781 ◽

2009 ◽

Vol 130 (17) ◽

pp. 174507 ◽

Cited By ~ 27

Author(s):

Alexander Kandratsenka ◽

Jörg Schroeder ◽

Dirk Schwarzer ◽

Vyacheslav S. Vikhrenko

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Energy ◽

Energy Relaxation ◽

Nonequilibrium Molecular Dynamics ◽

Vibrational Energy Relaxation ◽

Dynamics Simulations

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Molecular dynamics simulation of vibrational energy relaxation of highly excited molecules in fluids. III. Equilibrium simulations of vibrational energy relaxation of azulene in carbon dioxide

The Journal of Chemical Physics ◽

10.1063/1.480135 ◽

1999 ◽

Vol 111 (17) ◽

pp. 8022-8033 ◽

Cited By ~ 7

Author(s):

C. Heidelbach ◽

V. S. Vikhrenko ◽

D. Schwarzer ◽

I. I. Fedchenia ◽

J. Schroeder

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Vibrational Energy Relaxation ◽

Excited Molecules

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Path integral centroid molecular-dynamics evaluation of vibrational energy relaxation in condensed phase

The Journal of Chemical Physics ◽

10.1063/1.1408618 ◽

2001 ◽

Vol 115 (17) ◽

pp. 8024-8031 ◽

Cited By ~ 19

Author(s):

Jens Aage Poulsen ◽

Peter J. Rossky

Keyword(s):

Molecular Dynamics ◽

Path Integral ◽

Condensed Phase ◽

Vibrational Energy ◽

Energy Relaxation ◽

Vibrational Energy Relaxation

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Nonequilibrium molecular-dynamics study of the vibrational energy relaxation of peptides in water

The Journal of Chemical Physics ◽

10.1063/1.1622654 ◽

2003 ◽

Vol 119 (21) ◽

pp. 11350-11358 ◽

Cited By ~ 66

Author(s):

Phuong H. Nguyen ◽

Gerhard Stock

Keyword(s):

Molecular Dynamics ◽

Vibrational Energy ◽

Energy Relaxation ◽

Nonequilibrium Molecular Dynamics ◽

Vibrational Energy Relaxation

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Dielectric response and vibrational energy relaxation in photoactive yellow protein: A molecular dynamics simulation study

Chemical Physics Letters ◽

10.1016/j.cplett.2011.09.066 ◽

2011 ◽

Vol 516 (1-3) ◽

pp. 102-105 ◽

Cited By ~ 5

Author(s):

Ramachandran Gnanasekaran ◽

David M. Leitner

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dielectric Response ◽

Vibrational Energy ◽

Protein A ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Photoactive Yellow Protein ◽

Vibrational Energy Relaxation

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Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.4995437 ◽

2017 ◽

Vol 147 (4) ◽

pp. 044707 ◽

Cited By ~ 10

Author(s):

Jonggu Jeon ◽

Cho-Shuen Hsieh ◽

Yuki Nagata ◽

Mischa Bonn ◽

Minhaeng Cho

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Interfacial Water ◽

Vibrational Energy Relaxation

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Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I2 in Nano-confined Argon Solution

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20080821 ◽

2008 ◽

Vol 24 (08) ◽

pp. 1451-1458

Author(s):

MAO Rong-Rong ◽

◽

LV Yang ◽

ZHOU Li-Chuan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Vibrational Energy Relaxation

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