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Hydroxyl Radical and Hydroxide Ion in Liquid Water: A Comparative Electron Density Functional Theory Study
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/qua.10315openalex-snapshot
Density functional complete study of hydrogen bonding between the water molecule and the hydroxyl radical (H2O · HO)
inferredcites →https://doi.org/10.1016/s0009-2614(00)00381-xopenalex-snapshot
Ab initio analysis of proton transfer dynamics in (H2O)3H+
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Ab initio infrared spectrum of liquid water
inferredcites →https://doi.org/10.1016/s0009-2614(99)00190-6openalex-snapshot
Density functional study of the hydrogen bonding: H2O·HO
inferredcites →https://doi.org/10.1021/j100188a021openalex-snapshot
Barrier heights for hydrogen atom transfer reactions: evaluation of ab initio molecular orbital methods for the degenerate exchange hydroxyl radical + water .fwdarw. H2O + .bul.OH
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A Computational Study of the Hydration of the OH Radical
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Reaction Path Sampling of the Reaction between Iron(II) and Hydrogen Peroxide in Aqueous Solution
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Isotope Specific Kinetics of Hydroxyl Radical (OH) with Water (H2O): Testing Models of Reactivity and Atmospheric Fractionation
inferredcites →https://doi.org/10.1021/jp980838xopenalex-snapshot
Theoretical Estimation of the Activation Energy for the Reaction HO•+ H2O → H2O +•OH: Importance of Tunneling
inferredcites →https://doi.org/10.1021/jp9820830openalex-snapshot
Nature of the Three-Electron Bond in H 2 S∴SH 2 +
inferredcites →https://doi.org/10.1021/jp983195uopenalex-snapshot
Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods
inferredcites →https://doi.org/10.1021/jp990548wopenalex-snapshot
Analysis of the Dissociation of H2O in Water Using First-Principles Molecular Dynamics
inferredcites →https://doi.org/10.1038/17579openalex-snapshot
The nature of the hydrated excess proton in water
inferredcites →https://doi.org/10.1038/nature00797openalex-snapshot
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
inferredcites →https://doi.org/10.1039/b201864kopenalex-snapshot
A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution
inferredcites →https://doi.org/10.1039/ct8946500899openalex-snapshot
LXXIII.—Oxidation of tartaric acid in presence of iron
inferredcites →https://doi.org/10.1063/1.1413515openalex-snapshot
Ab initio molecular dynamics simulation of liquid water and water–vapor interface
inferredcites →https://doi.org/10.1063/1.1605939openalex-snapshot
The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation
inferredcites →https://doi.org/10.1063/1.459927openalex-snapshot
Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A″ and 2A′ minima
inferredcites →https://doi.org/10.1063/1.464492openalex-snapshot
Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅HO): The global minimum
inferredcites →https://doi.org/10.1063/1.469654openalex-snapshot
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
inferredcites →https://doi.org/10.1063/1.471957openalex-snapshot
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevlett.55.2471openalex-snapshot
Unified Approach for Molecular Dynamics and Density-Functional Theory
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