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

Jonggu Jeon; Cho-Shuen Hsieh; Yuki Nagata; Mischa Bonn; Minhaeng Cho

doi:10.1063/1.4995437

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 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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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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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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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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Molecular dynamics simulation of hydrogen-covered reconstructed Si():H-2×1 silicon surface: calculation of vibrational energy relaxation rates of hydrogen stretching modes

Surface Science ◽

10.1016/s0039-6028(02)02023-x ◽

2002 ◽

Vol 516 (3) ◽

pp. L540-L546 ◽

Cited By ~ 2

Author(s):

Ming-Hsun Ho ◽

Ying-Chieh Sun

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Silicon Surface ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Relaxation Rates ◽

Vibrational Energy Relaxation ◽

Surface Calculation

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Ab Initio Molecular Dynamics Simulation of Vibrational Energy Relaxation at the Solid/Liquid Interface

High Performance Computing in Science and Engineering '20 ◽

10.1007/978-3-030-80602-6_6 ◽

2021 ◽

pp. 87-99

Author(s):

Dominika Lesnicki ◽

Marialore Sulpizi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Vibrational Energy ◽

Liquid Interface ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Vibrational Energy Relaxation ◽

Solid Liquid Interface ◽

Solid Liquid

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Determination of vibrational energy relaxation rates of C–H,D,T stretching modes on hydrogen, deuterium, and tritium-terminated H,D,T/C(111) and H,D,T/C(110) diamond surfaces using molecular dynamics simulation: Thermal effect

The Journal of Chemical Physics ◽

10.1063/1.477351 ◽

1998 ◽

Vol 109 (16) ◽

pp. 6898-6904 ◽

Cited By ~ 4

Author(s):

Hsiu-Feng Lu ◽

Ming-Shun Ho ◽

Sho-Ching Hong ◽

Ai-Hsin Liu ◽

Pei-Fang Wu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Thermal Effect ◽

Vibrational Energy ◽

Dynamics Simulation ◽

Relaxation Rates ◽

Vibrational Energy Relaxation ◽

Diamond Surfaces ◽

Hydrogen Deuterium

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Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06013h ◽

2020 ◽

Vol 22 (3) ◽

pp. 1767-1773

Author(s):

Masaya Imai ◽

Yasuyuki Yokota ◽

Ichiro Tanabe ◽

Kouji Inagaki ◽

Yoshitada Morikawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Graphite Electrode ◽

Dynamics Simulation ◽

Applied Potential ◽

Dissolved Ions ◽

Hydrogen Bonding Network

Mobility and hydrogen bonding network of water at a graphite electrode: effects of dissolved ions and applied potential.

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