Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Density Functional ◽

Joint Density ◽

Functional Theory ◽

Electrode Potentials ◽

Electrolyte Interface ◽

Zero Charge ◽

Fixed Electrode

Quantum and Classical Characteristics of the Capacitance of Electrode-Electrolyte Interfaces from Joint Density Functional Theory

ECS Meeting Abstracts ◽

10.1149/ma2021-02491456mtgabs ◽

2021 ◽

Vol MA2021-02 (49) ◽

pp. 1456-1456

Author(s):

Tobias Binninger

Keyword(s):

Density Functional ◽

Joint Density ◽

JDFTx: Software for joint density-functional theory

SoftwareX ◽

10.1016/j.softx.2017.10.006 ◽

2017 ◽

Vol 6 ◽

pp. 278-284 ◽

Cited By ~ 69

Author(s):

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Kendra Letchworth-Weaver ◽

Kathleen A. Schwarz ◽

Deniz Gunceler ◽

Yalcin Ozhabes ◽

...

Keyword(s):

Density Functional ◽

Joint Density ◽

Charge-Transfer Transitions in Triarylamine Mixed-Valence Systems: A Joint Density Functional Theory and Vibronic Coupling Study

Journal of the American Chemical Society ◽

10.1021/ja026437j ◽

2002 ◽

Vol 124 (35) ◽

pp. 10519-10530 ◽

Cited By ~ 65

Author(s):

V. Coropceanu ◽

M. Malagoli ◽

J. M. André ◽

J. L. Brédas

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Mixed Valence ◽

Vibronic Coupling ◽

Joint Density ◽

Functional Theory ◽

Charge Transfer Transitions

Molecular dynamics, density functional theory of the metal–electrolyte interface

The Journal of Chemical Physics ◽

10.1063/1.469376 ◽

1995 ◽

Vol 102 (16) ◽

pp. 6603-6612 ◽

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Author(s):

David L. Price ◽

J. W. Halley

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Functional Theory ◽

Electrolyte Interface

Understanding the pseudocapacitance of RuO2from joint density functional theory

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/46/464004 ◽

2016 ◽

Vol 28 (46) ◽

pp. 464004 ◽

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Author(s):

Cheng Zhan ◽

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Keyword(s):

Density Functional ◽

Joint Density ◽

The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

Journal of Electroanalytical Chemistry ◽

10.1016/j.jelechem.2017.09.002 ◽

2018 ◽

Vol 819 ◽

pp. 87-94 ◽

Cited By ~ 19

Author(s):

Jiabo Le ◽

Angel Cuesta ◽

Jun Cheng

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Water Interface ◽

Functional Theory ◽

Potential Of Zero Charge ◽

Zero Charge ◽

Structure Of Metal ◽

Metal Water

Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2005.07.084 ◽

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Vol 15 (21) ◽

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Yang Song ◽

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Keyword(s):

Density Functional ◽

Functional Theory ◽

Electrode Potentials ◽

Standard Electrode Potentials

Joint density-functional theory for electronic structure of solvated systems

Physical Review B ◽

10.1103/physrevb.75.205105 ◽

2007 ◽

Vol 75 (20) ◽

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Jean-Francois Briere ◽

David Roundy ◽

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Keyword(s):

Electronic Structure ◽

Density Functional ◽

Joint Density ◽

Retraction notice to “Density-functional theory studies on electrode potentials and electronic structure of (E)-3-(4,5-dihydroxy-2-tosylphenyl) acrylic acid as a new caffeic acid derivative: Experimental and theoretical” [J. Mol. Struct. (THEOCHEM) 814 (2007) 131–139]

Computational and Theoretical Chemistry ◽

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2011 ◽

Vol 966 (1-3) ◽

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Author(s):

Siavash Riahi ◽

Abdolmajid Bayandori Moghaddam ◽

Parviz Norouzi ◽

Mohammad Reza Ganjali

Keyword(s):

Electronic Structure ◽

Acrylic Acid ◽

Caffeic Acid ◽

Acid Derivative ◽

Density Functional ◽

Functional Theory ◽

Electrode Potentials ◽

Retraction Notice ◽

Caffeic Acid Derivative

Recent trends in experimental and theoretical investigations of chemisorptions on metal-electrolyte interface. I. In situ spectroscopic studies and the density functional theory calculations

Protection of Metals and Physical Chemistry of Surfaces ◽

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Keyword(s):

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Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Electrolyte Interface ◽

The Density Functional Theory ◽

Theoretical Investigations ◽

Recent Trends