Hydroxyl Radical and Hydroxide Ion in Liquid Water:  A Comparative Electron Density Functional Theory Study

Peter Vassilev; Manuel J. Louwerse; Evert Jan Baerends

doi:10.1021/jp044751p

Hydroxyl Radical and Hydroxide Ion in Liquid Water: A Comparative Electron Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp044751p ◽

2005 ◽

Vol 109 (49) ◽

pp. 23605-23610 ◽

Cited By ~ 32

Author(s):

Peter Vassilev ◽

Manuel J. Louwerse ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Electron Density ◽

Liquid Water ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydroxide Ion ◽

Electron Density Functional Theory ◽

Comparative Electron

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An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

The Journal of Chemical Physics ◽

10.1063/1.4799917 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164303 ◽

Cited By ~ 27

Author(s):

G. L. Gutsev ◽

C. W. Weatherford ◽

K. G. Belay ◽

B. R. Ramachandran ◽

P. Jena

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Structure And Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Singly Charged

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Accurate frozen core approximation for all-electron density-functional theory

The Journal of Chemical Physics ◽

10.1063/5.0050296 ◽

2021 ◽

Vol 154 (22) ◽

pp. 224107

Author(s):

Victor Wen-zhe Yu ◽

Jonathan Moussa ◽

Volker Blum

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Core Approximation

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Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Physical Review B ◽

10.1103/physrevb.82.161418 ◽

2010 ◽

Vol 82 (16) ◽

Cited By ~ 38

Author(s):

Paula Havu ◽

Volker Blum ◽

Ville Havu ◽

Patrick Rinke ◽

Matthias Scheffler

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Surface Reconstruction ◽

Density Functional ◽

Large Scale ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Scale Surface

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Structures, stability, magnetic moments and growth strategies of the FenN (n = 1–7) clusters: All-electron density functional theory calculations

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2016.11.046 ◽

2017 ◽

Vol 187 ◽

pp. 54-59 ◽

Cited By ~ 32

Author(s):

Zhi Li ◽

Zhen Zhao

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Magnetic Moments ◽

Density Functional Theory Calculations ◽

Growth Strategies ◽

Functional Theory ◽

Electron Density Functional Theory

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Hydroxide ion transfer in anion exchange membrane: A density functional theory study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.03.067 ◽

2016 ◽

Vol 41 (16) ◽

pp. 6877-6884 ◽

Cited By ~ 20

Author(s):

Guoqing Yang ◽

Juanyuan Hao ◽

Jie Cheng ◽

Ning Zhang ◽

Gaohong He ◽

...

Keyword(s):

Density Functional Theory ◽

Anion Exchange ◽

Density Functional ◽

Anion Exchange Membrane ◽

Ion Transfer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydroxide Ion ◽

Exchange Membrane

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Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201504171 ◽

2015 ◽

Vol 31 (6) ◽

pp. 1007-1014

Author(s):

LI Min-Jie ◽

◽

DIAO Ling ◽

KOU Li ◽

LI Zhong-Gao ◽

...

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Base Pair ◽

Density Functional ◽

Radical Reaction ◽

Density Functional Theory Study ◽

Functional Theory

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Local-Scaling Many-Electron Density Functional Theory

New Methods in Quantum Theory ◽

10.1007/978-94-009-0227-5_18 ◽

1996 ◽

pp. 339-358

Author(s):

Eugene S. Kryachko

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

Local Scaling ◽

Electron Density Functional Theory

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Hexavanadate–Organogold(I) Hybrid Compounds: Synthesis by the Azide–Alkyne Cycloaddition and Density Functional Theory Study of an Intriguing Electron Density Distribution

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c02621 ◽

2020 ◽

Vol 59 (22) ◽

pp. 16122-16126

Author(s):

Stanislav K. Petrovskii ◽

Viktoria V. Khistiaeva ◽

Anastasia A. Sizova ◽

Vladimir V. Sizov ◽

Aleksandra V. Paderina ◽

...

Keyword(s):

Density Functional Theory ◽

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Compounds

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Electron density-functional theory and x-ray structure factors

Physical Review B ◽

10.1103/physrevb.35.7887 ◽

1987 ◽

Vol 35 (15) ◽

pp. 7887-7890 ◽

Cited By ~ 25

Author(s):

Mel Levy ◽

Jerome A. Goldstein

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Electron Density Functional Theory ◽

Structure Factors

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Non-local positron-electron density functional theory and the positron surface state

Journal of Physics F Metal Physics ◽

10.1088/0305-4608/18/12/002 ◽

1988 ◽

Vol 18 (12) ◽

pp. L277-L285 ◽

Cited By ~ 26

Author(s):

K O Jenson ◽

A B Walker

Keyword(s):

Density Functional Theory ◽

Electron Density ◽

Surface State ◽

Density Functional ◽

Functional Theory ◽

Electron Density Functional Theory ◽

Non Local

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