Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

Rémi Khatib; Taisuke Hasegawa; Marialore Sulpizi; Ellen H. G. Backus; Mischa Bonn; Yuki Nagata

doi:10.1021/acs.jpcc.6b06371

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06371 ◽

2016 ◽

Vol 120 (33) ◽

pp. 18665-18673 ◽

Cited By ~ 25

Author(s):

Rémi Khatib ◽

Taisuke Hasegawa ◽

Marialore Sulpizi ◽

Ellen H. G. Backus ◽

Mischa Bonn ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Air Interface ◽

Dynamics Simulations

Download Full-text

Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00253 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3836-3843 ◽

Cited By ~ 3

Author(s):

Mayank Dodia ◽

Tatsuhiko Ohto ◽

Sho Imoto ◽

Yuki Nagata

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Van Der Waals ◽

Structure And Dynamics ◽

Air Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface

The Journal of Chemical Physics ◽

10.1063/1.1796251 ◽

2004 ◽

Vol 121 (17) ◽

pp. 8503 ◽

Cited By ~ 16

Author(s):

Philip M. Anderson ◽

Mark R. Wilson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Graft Copolymer ◽

Amphiphilic Graft Copolymer ◽

Air Interface ◽

Dynamics Simulations

Download Full-text

Molecular Dynamics Simulations of the Solution−Air Interface of Aqueous Sodium Nitrate

The Journal of Physical Chemistry A ◽

10.1021/jp0683972 ◽

2007 ◽

Vol 111 (16) ◽

pp. 3091-3098 ◽

Cited By ~ 61

Author(s):

Jennie L. Thomas ◽

Martina Roeselová ◽

Liem X. Dang ◽

Douglas J. Tobias

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Sodium Nitrate ◽

Aqueous Sodium ◽

Air Interface ◽

Dynamics Simulations

Download Full-text

Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00567 ◽

2018 ◽

Vol 15 (1) ◽

pp. 595-602 ◽

Cited By ~ 7

Author(s):

Tatsuhiko Ohto ◽

Mayank Dodia ◽

Sho Imoto ◽

Yuki Nagata

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Structure And Dynamics ◽

Air Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

Download Full-text

Confined Complexation Reaction of Metal Ions with a Lipophilic Surfactant at the Water/Air Interface: A New Understanding Based on Surface Experiments and Molecular Dynamics Simulations

Langmuir ◽

10.1021/acs.langmuir.9b00452 ◽

2019 ◽

Vol 35 (13) ◽

pp. 4548-4556 ◽

Cited By ~ 1

Author(s):

Pan Sun ◽

Kun Huang ◽

Xinping Wang ◽

Jiemiao Yu ◽

Olivier Diat ◽

...

Keyword(s):

Molecular Dynamics ◽

Metal Ions ◽

Molecular Dynamics Simulations ◽

Complexation Reaction ◽

Air Interface ◽

Dynamics Simulations

Download Full-text

Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution–Air Interface

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b10552 ◽

2019 ◽

Vol 123 (3) ◽

pp. 729-737 ◽

Cited By ~ 2

Author(s):

Christopher D. Daub ◽

Vesa Hänninen ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Lithium Bromide ◽

Ab Initio Molecular Dynamics ◽

Air Interface ◽

Dynamics Simulations

Download Full-text

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

Download Full-text

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 ◽

Cited By ~ 1

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

Download Full-text

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

Download Full-text

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

Download Full-text