Energetics and Dynamics in MbCN: CN--Vibrational Relaxation from Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp0662698 ◽

2007 ◽

Vol 111 (1) ◽

pp. 218-226 ◽

Author(s):

Jonas Danielsson ◽

Markus Meuwly

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations

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Molecular Dynamics Simulations and Instantaneous Normal-Mode Analysis of the Vibrational Relaxation of the C−H Stretching Modes ofN-methylacetamide-din Liquid Deuterated Water

The Journal of Physical Chemistry A ◽

10.1021/jp106998h ◽

2010 ◽

Vol 114 (43) ◽

pp. 11450-11461 ◽

Author(s):

Adolfo Bastida ◽

Miguel A. Soler ◽

José Zúñiga ◽

Alberto Requena ◽

Adrián Kalstein ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Normal Mode ◽

Vibrational Relaxation ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Deuterated Water ◽

Instantaneous Normal Mode ◽

Dynamics Simulations

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Studies of chemical reactivity in the condensed phase. IV. Density dependent molecular dynamics simulations of vibrational relaxation in simple liquids

The Journal of Chemical Physics ◽

10.1063/1.455341 ◽

1988 ◽

Vol 89 (11) ◽

pp. 6687-6696 ◽

Author(s):

J. K. Brown ◽

C. B. Harris ◽

John C. Tully

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Vibrational Relaxation ◽

Chemical Reactivity ◽

Simple Liquids ◽

Density Dependent ◽

Dynamics Simulations ◽

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Vibrational relaxation of HgI in ethanol: Equilibrium molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.472218 ◽

1996 ◽

Vol 105 (9) ◽

pp. 3486-3496 ◽

Author(s):

S. Gnanakaran ◽

R. M. Hochstrasser

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations

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Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations

Angewandte Chemie ◽

10.1002/ange.202103920 ◽

2021 ◽

Author(s):

Tao E. Li ◽

Abraham Nitzan ◽

Joseph E. Subotnik

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Molecular Dynamics Simulations ◽

Strong Coupling ◽

Vibrational Relaxation ◽

Coupling Effects ◽

Dynamics Simulations

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Anharmonic Coupling in Molecular Dynamics Simulations of Ligand Vibrational Relaxation in Bound Carbonmonoxy Myoglobin

The Journal of Physical Chemistry B ◽

10.1021/jp903741v ◽

2009 ◽

Vol 113 (39) ◽

pp. 13061-13070 ◽

Author(s):

Michael Devereux ◽

Markus Meuwly

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations ◽

Anharmonic Coupling ◽

Carbonmonoxy Myoglobin

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Photofragmentation and vibrational relaxation of size-selected clusters ions : Non-adiabatic molecular dynamics simulations

Journal of Physics Conference Series ◽

10.1088/1742-6596/194/2/022100 ◽

2009 ◽

Vol 194 (2) ◽

pp. 022100

Author(s):

J Douady ◽

B Gervais ◽

E Jacquet ◽

D Zanuttini ◽

E Giglio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations ◽

Size Selected Clusters

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Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations

Angewandte Chemie International Edition ◽

10.1002/anie.202103920 ◽

2021 ◽

Author(s):

Tao E. Li ◽

Abraham Nitzan ◽

Joseph E. Subotnik

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Molecular Dynamics Simulations ◽

Strong Coupling ◽

Vibrational Relaxation ◽

Coupling Effects ◽

Dynamics Simulations

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Molecular dynamics simulations of the vibrational relaxation of I2 in Xe on an ab initio-based potential function

Chemical Physics Letters ◽

10.1016/j.cplett.2003.11.041 ◽

2004 ◽

Vol 383 (3-4) ◽

pp. 326-331 ◽

Author(s):

Shenmin Li ◽

Ward H. Thompson

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Potential Function ◽

Vibrational Relaxation ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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