Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study

Debashree Chakraborty; Amalendu Chandra

doi:10.1063/1.3637499

Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.3637499 ◽

2011 ◽

Vol 135 (11) ◽

pp. 114510 ◽

Cited By ~ 31

Author(s):

Debashree Chakraborty ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Vapor Interface ◽

Structure And Dynamics ◽

Liquid Vapor ◽

Hydrogen Bonded

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Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.4896233 ◽

2014 ◽

Vol 141 (13) ◽

pp. 134703 ◽

Cited By ~ 6

Author(s):

Jyoti Roy Choudhuri ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Motion ◽

Ab Initio Molecular Dynamics ◽

Vapor Interface ◽

Methanol Mixture ◽

Frequency Fluctuations ◽

Liquid Vapor ◽

Hydrogen Bonded

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Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions

The Journal of Physical Chemistry A ◽

10.1021/jp2126398 ◽

2012 ◽

Vol 116 (23) ◽

pp. 5637-5652 ◽

Cited By ~ 12

Author(s):

Audrey Dell Hammerich ◽

Victoria Buch

Keyword(s):

Molecular Dynamics ◽

Sulfuric Acid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Acid Solutions ◽

Vapor Interface ◽

Dynamics Simulations ◽

Sulfuric Acid Solutions ◽

Liquid Vapor

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Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b04185 ◽

2015 ◽

Vol 119 (31) ◽

pp. 10079-10086 ◽

Cited By ~ 43

Author(s):

Jan Kessler ◽

Hossam Elgabarty ◽

Thomas Spura ◽

Kristof Karhan ◽

Pouya Partovi-Azar ◽

...

Keyword(s):

Molecular Dynamics ◽

Water Vapor ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Ab Initio Molecular Dynamics ◽

Vapor Interface ◽

Structure And Dynamics ◽

Dynamics Simulations

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An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

Science ◽

10.1126/science.1092787 ◽

2004 ◽

Vol 303 (5658) ◽

pp. 658-660 ◽

Cited By ~ 246

Author(s):

I-F. W. Kuo

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Vapor Interface ◽

Liquid Vapor

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Liquid–vapor interface in the Li–Na liquid alloy. An ab initio molecular dynamics study

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2007.05.115 ◽

2007 ◽

Vol 353 (32-40) ◽

pp. 3560-3564 ◽

Cited By ~ 3

Author(s):

D.J. González ◽

L.E. González ◽

M.J. Stott

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Liquid Alloy ◽

Ab Initio Molecular Dynamics ◽

Vapor Interface ◽

Liquid Vapor

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An ab initio molecular dynamics study of the liquid-vapor interface of an aqueous NaCl solution: Inhomogeneous density, polarity, hydrogen bonds, and frequency fluctuations of interfacial molecules

The Journal of Chemical Physics ◽

10.1063/1.4901118 ◽

2014 ◽

Vol 141 (19) ◽

pp. 194705 ◽

Cited By ~ 7

Author(s):

Jyoti Roy Choudhuri ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonds ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Nacl Solution ◽

Vapor Interface ◽

Inhomogeneous Density ◽

Frequency Fluctuations ◽

Liquid Vapor

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Ab initio molecular dynamics study on energy relaxation path of hydrogen-bonded OH vibration in bulk water

The Journal of Chemical Physics ◽

10.1063/5.0050078 ◽

2021 ◽

Vol 154 (20) ◽

pp. 204502

Author(s):

Tatsuya Ishiyama

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Energy Relaxation ◽

Bulk Water ◽

Ab Initio Molecular Dynamics ◽

Hydrogen Bonded

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Characterization of the structure and dynamics of an aqueous Hg2+ solution by an ab initio molecular dynamics study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2011.08.011 ◽

2011 ◽

Vol 163 (3) ◽

pp. 147-152 ◽

Cited By ~ 4

Author(s):

Viwat Vchirawongkwin ◽

Chinapong Kritayakornupong ◽

Anan Tongraar

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Structure And Dynamics

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Structure and dynamics of liquid Al1−xSix alloys by ab initio molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2009.01.007 ◽

2009 ◽

Vol 355 (6) ◽

pp. 340-347 ◽

Cited By ~ 15

Author(s):

Songyou Wang ◽

C.Z. Wang ◽

C.X. Zheng ◽

K.M. Ho

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Structure And Dynamics ◽

Dynamics Simulations

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Computing vibrational properties in hydrogen-bonded systems using quantum wavepacket ab initio molecular dynamics

International Journal of Quantum Chemistry ◽

10.1002/qua.22417 ◽

2009 ◽

Vol 109 (15) ◽

pp. 3798-3810 ◽

Cited By ~ 11

Author(s):

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Vibrational Properties ◽

Quantum Wavepacket ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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