Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

Heather J. Kulik; Eric Schwegler; Giulia Galli

doi:10.1021/jz300932p

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

The Journal of Physical Chemistry Letters ◽

10.1021/jz300932p ◽

2012 ◽

Vol 3 (18) ◽

pp. 2653-2658 ◽

Cited By ~ 30

Author(s):

Heather J. Kulik ◽

Eric Schwegler ◽

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

First Principles ◽

Salt Water ◽

X Ray ◽

X Ray Absorption ◽

First Principles Molecular Dynamics

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Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2012.12.012 ◽

2013 ◽

Vol 106 ◽

pp. 501-523 ◽

Cited By ~ 31

Author(s):

Gleb S. Pokrovski ◽

Jacques Roux ◽

Guillaume Ferlat ◽

Romain Jonchiere ◽

Ari P. Seitsonen ◽

...

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

First Principles ◽

X Ray ◽

X Ray Absorption ◽

First Principles Molecular Dynamics

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The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra

Journal of the American Chemical Society ◽

10.1021/ja505967u ◽

2014 ◽

Vol 136 (41) ◽

pp. 14456-14464 ◽

Cited By ~ 44

Author(s):

Liwen F. Wan ◽

David Prendergast

Keyword(s):

Molecular Dynamics ◽

Absorption Spectra ◽

First Principles ◽

X Ray ◽

Solvation Structure ◽

Complex Solutions ◽

X Ray Absorption ◽

First Principles Molecular Dynamics

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Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117378 ◽

2021 ◽

Vol 341 ◽

pp. 117378

Author(s):

Shaofeng Xu ◽

Petr Lukes

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Liquid Interface ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp507574e ◽

2014 ◽

Vol 118 (47) ◽

pp. 27210-27218 ◽

Cited By ~ 17

Author(s):

Marcus Fehse ◽

Mouna Ben Yahia ◽

Laure Monconduit ◽

Frédéric Lemoigno ◽

Marie-Liesse Doublet ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

X Ray Absorption

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Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles calculations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2016.11.032 ◽

2017 ◽

Vol 198 ◽

pp. 218-228 ◽

Cited By ~ 28

Author(s):

J. Podder ◽

J. Lin ◽

W. Sun ◽

S.M. Botis ◽

J. Tse ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

X Ray Absorption

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Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy

Molecular Physics ◽

10.1080/00268976.2019.1650209 ◽

2019 ◽

Vol 117 (22) ◽

pp. 3320-3328

Author(s):

Daniel Z. Caralampio ◽

Benjamin Reeves ◽

Maria R. Beccia ◽

José M. Martínez ◽

Rafael R. Pappalardo ◽

...

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

X Ray ◽

X Ray Absorption

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Highly Sensitive and Selective Uranium Detection in Natural Water Systems Using a Luminescent Mesoporous Metal–Organic Framework Equipped with Abundant Lewis Basic Sites: A Combined Batch, X-ray Absorption Spectroscopy, and First Principles Simulation Investigation

Environmental Science & Technology ◽

10.1021/acs.est.6b06305 ◽

2017 ◽

Vol 51 (7) ◽

pp. 3911-3921 ◽

Cited By ~ 175

Author(s):

Wei Liu ◽

Xing Dai ◽

Zhuanling Bai ◽

Yanlong Wang ◽

Zaixing Yang ◽

...

Keyword(s):

Absorption Spectroscopy ◽

Natural Water ◽

First Principles ◽

Metal Organic Framework ◽

Water Systems ◽

X Ray ◽

Highly Sensitive ◽

Metal Organic ◽

Mesoporous Metal ◽

X Ray Absorption

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Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations

ACS Energy Letters ◽

10.1021/acsenergylett.7b00182 ◽

2017 ◽

Vol 2 (5) ◽

pp. 1183-1189 ◽

Cited By ~ 11

Author(s):

Walter S. Drisdell ◽

Linn Leppert ◽

Carolin M. Sutter-Fella ◽

Yufeng Liang ◽

Yanbo Li ◽

...

Keyword(s):

High Resolution ◽

Absorption Spectroscopy ◽

First Principles ◽

Scale Structure ◽

Atomic Scale ◽

First Principles Calculations ◽

X Ray ◽

Halide Perovskites ◽

X Ray Absorption ◽

Lead Halide

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Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations

Advanced Energy Materials ◽

10.1002/aenm.201500285 ◽

2015 ◽

Vol 5 (16) ◽

pp. 1500285 ◽

Cited By ~ 70

Author(s):

Kevin H. Wujcik ◽

Tod A. Pascal ◽

C. D. Pemmaraju ◽

Didier Devaux ◽

Wayne C. Stolte ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Initial Discharge ◽

Sulfur Battery ◽

X Ray Absorption ◽

Lithium Sulfur

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Solvation of Zn2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: a molecular dynamics and X-ray absorption study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07773h ◽

2019 ◽

Vol 21 (13) ◽

pp. 6958-6969 ◽

Cited By ~ 3

Author(s):

Matteo Busato ◽

Paola D’Angelo ◽

Andrea Melchior

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Absorption Study ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

Molecular dynamics simulations and X-ray absorption spectroscopy were employed to study Zn2+ ions in [Cnmim][Tf2N] (n = 2, 4).

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