A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

E. Bodo; A. Sferrazza; R. Caminiti; S. Mangialardo; P. Postorino

doi:10.1063/1.4823824

A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.4823824 ◽

2013 ◽

Vol 139 (14) ◽

pp. 144309 ◽

Cited By ~ 31

Author(s):

E. Bodo ◽

A. Sferrazza ◽

R. Caminiti ◽

S. Mangialardo ◽

P. Postorino

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ionic Liquid ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Speciation in Aqueous MgSO4Fluids at High Pressures and High Temperatures from ab Initio Molecular Dynamics and Raman Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/jp101749h ◽

2010 ◽

Vol 114 (47) ◽

pp. 15565-15572 ◽

Cited By ~ 34

Author(s):

Sandro Jahn ◽

Christian Schmidt

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

High Temperatures ◽

High Pressures ◽

Ab Initio Molecular Dynamics

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Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b03323 ◽

2015 ◽

Vol 120 (8) ◽

pp. 1429-1436 ◽

Cited By ~ 26

Author(s):

Sean A. Fischer ◽

Tyler W. Ueltschi ◽

Patrick Z. El-Khoury ◽

Amanda L. Mifflin ◽

Wayne P. Hess ◽

...

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

Normal Mode ◽

Normal Mode Analysis ◽

Ab Initio Molecular Dynamics ◽

Mode Analysis ◽

Infrared And Raman Spectroscopy

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Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature

The European Physical Journal B ◽

10.1140/epjb/e2017-80176-6 ◽

2017 ◽

Vol 90 (9) ◽

Cited By ~ 1

Author(s):

Hayet Sediki ◽

Patrick Simon ◽

Aomar Hadjadj ◽

Abdelghani M. Krallafa

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

High Temperature ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b01515 ◽

2019 ◽

Vol 10 (16) ◽

pp. 4577-4586 ◽

Cited By ~ 6

Author(s):

Boris V. Merinov ◽

Sergey V. Zybin ◽

Saber Naserifar ◽

Sergey Morozov ◽

Julius Oppenheim ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Interface Structure ◽

Liquid System ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration

Physical Chemistry Chemical Physics ◽

10.1039/b921104g ◽

2010 ◽

Vol 12 (8) ◽

pp. 1854 ◽

Cited By ~ 25

Author(s):

Zhiping Wang ◽

Liang Zhang ◽

Robert I. Cukier ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Excess Electron ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

And Migration

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Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23983c ◽

2012 ◽

Vol 14 (15) ◽

pp. 5030 ◽

Cited By ~ 123

Author(s):

Martin Brehm ◽

Henry Weber ◽

Alfonso S. Pensado ◽

Annegret Stark ◽

Barbara Kirchner

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Hydrogen Bonds ◽

Proton Transfer ◽

Ab Initio ◽

Liquid Water ◽

Ab Initio Molecular Dynamics

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Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid

The Journal of Physical Chemistry B ◽

10.1021/jp044414g ◽

2005 ◽

Vol 109 (12) ◽

pp. 5895-5902 ◽

Cited By ~ 183

Author(s):

Mario G. Del Pópolo ◽

Ruth M. Lynden-Bell ◽

Jorge Kohanoff

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Hydrogen Evolution from Formic Acid in an Ionic Liquid Solvent: A Mechanistic Study by ab Initio Molecular Dynamics

The Journal of Physical Chemistry B ◽

10.1021/jp204007w ◽

2011 ◽

Vol 115 (48) ◽

pp. 14136-14140 ◽

Cited By ~ 16

Author(s):

B. L. Bhargava ◽

Yoshiro Yasaka ◽

Michael L. Klein

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Formic Acid ◽

Ab Initio ◽

Hydrogen Evolution ◽

Ab Initio Molecular Dynamics ◽

Mechanistic Study

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Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp068898n ◽

2007 ◽

Vol 111 (17) ◽

pp. 4477-4487 ◽

Cited By ~ 118

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Simulation Studies ◽

Structure And Dynamics

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Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp902575s ◽

2009 ◽

Vol 113 (24) ◽

pp. 8222-8226 ◽

Cited By ~ 36

Author(s):

Zhiping Wang ◽

Liang Zhang ◽

Xiaohua Chen ◽

Robert I. Cukier ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Excess Electron ◽

Ab Initio Molecular Dynamics ◽

Electron Solvation ◽

Dynamics Simulations

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