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A Density Functional Theory for Studying Ionization Processes in Water Clusters
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Orbital Structures for Small Organic Molecules and Cations
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Progress in Physical Organic Chemistry
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A Primer in Density Functional Theory
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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State
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Proton transfer reactions for ionized water clusters
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Photoelectron spectrum of the water dimer
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Electronic and molecular structure of the water dimer cation. A theoretical study
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Ionization energies and hydrogen-bond strength of the water clusters
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Do we observe the “adiabatic” ionizations of the water dimer? An interpretation of the threshold ionization energy and the nature of the ionic states
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All-quantum simulations: H3O+ and H5O2+
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Proton-transfer potential-energy surfaces of the water dimer cation (H2O)2+ in the 12A′' and 12A′ states
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Density-functional theory of atoms and molecules
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Avoiding self-repulsion in density functional description of biased molecular junctions
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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Hybrid functional with separated range
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Dissociation patterns of (H2O)+ cluster ions, for n=2–6
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Combining long-range configuration interaction with short-range density functionals
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Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances
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Conceptual Density Functional Theory
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Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach
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AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid
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Water Dimer Cation: Density Functional Theory vs Ab Initio Theory
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Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores
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Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer
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Excitation energy dependence of the photoionization of liquid water
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Theoretical Study of the Ionization of the H2O-H2O, NH3-H2O, and FH-H2O Hydrogen-Bonded Molecules
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Structures and stabilities of singly charged three-electron hemibonded systems and their hydrogen-bonded isomers
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Secondary ion mass spectrometry of molecular solids. Cluster formation during ion bombardment of frozen water, benzene, and cyclohexane
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Electron Binding Energies of Hydrated H3O+ and OH-: Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations
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A Large Protonated Water Cluster H+(H2O)27 in a 3D Metal−Organic Framework
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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion
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A Direct ab-Initio Trajectory Study on the Ionization Dynamics of the Water Dimer
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Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
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Infrared Spectrum of the Protonated Water Dimer in the Gas Phase
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Simulating Fluid-Phase Equilibria of Water from First Principles
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Ab Initio Molecular Dynamics with Discrete Variable Representation Basis Sets: Techniques and Application to Liquid Water
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Cluster Model for the Ionic Product of Water: Accuracy and Limitations of Common Density Functional Methods
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Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory
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Infrared Spectroscopy of Small Protonated Water Clusters, H + (H 2 O) n ( n = 2−5): Isomers, Argon Tagging, and Deuteration
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Electronic Structure of the Water Dimer Cation
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A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation
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Importance of van der Waals Interactions in Liquid Water
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Range Separation and Local Hybridization in Density Functional Theory
inferredcites →https://doi.org/10.1021/jp811059zopenalex-snapshot
Degree of Initial Hole Localization/Delocalization in Ionized Water Clusters
inferredcites →https://doi.org/10.1021/jp811493sopenalex-snapshot
Spectroscopic Study of the Ion−Radical H-Bond in H 4 O 2 +
inferredcites →https://doi.org/10.1021/jp900737ropenalex-snapshot
Calculation of the Vibrational Spectra of H5O2+ and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/jp900892ropenalex-snapshot
Deleterious Effects of Long-Range Self-Repulsion on the Density Functional Description of O2 Sticking on Aluminum
inferredcites →https://doi.org/10.1021/jp907715aopenalex-snapshot
Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics
inferredcites →https://doi.org/10.1021/jp960669lopenalex-snapshot
Density Functional Theory of Electronic Structure
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Multiphoton Ionization of Liquid Water with 3.0−5.0 eV Photons
inferredcites →https://doi.org/10.1021/jp962761nopenalex-snapshot
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Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
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Reappraisal of the Contribution from [O2·(H2O)n]+ Cluster Ions to the Chemistry of the Ionosphere
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Clustering of water on hydrated protons in a supersonic free jet expansion
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Detection of Large Water Clusters by a Low rf Quadrupole Mass Filter
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Ionization Potential of the OH Free Radical by Mass Spectrometry
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Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
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Network equilibration and first-principles liquid water
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Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
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The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion
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Reactions associated with ionization in water: A direct ab initio dynamics study of ionization in (H2O)17
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Excitation-energy dependence of the mechanism for two-photon ionization of liquid H2O and D2O from 8.3to12.4eV
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Assessment of a long-range corrected hybrid functional
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Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
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Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
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Local hybrid functionals: An assessment for thermochemical kinetics
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Systematic optimization of long-range corrected hybrid density functionals
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Ab initio molecular dynamics using hybrid density functionals
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Electronic structure of liquid water from polarization-dependent two-photon absorption spectroscopy
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Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
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Spectroscopic signatures of proton transfer dynamics in the water dimer cation
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Photoionization of dimeric polyatomic molecules: Proton affinities of H2O and HF
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Molecular dynamics simulations at constant pressure and/or temperature
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Photoionization of water clusters at 11.83 eV: Observation of unprotonated cluster ions (H2O)+ n (2≤ n ≤10)
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The photoelectron spectrum of water in the 30 to 140 eV photon energy range
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Enhanced stability of ion–clathrate structures for magic number water clusters
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Molecular beam photoelectron spectroscopy and femtosecond intramolecular dynamics of H2O+ and D2O+
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Vibrational spectroscopy of the hydrated hydronium cluster ions H3O+⋅(H2O)n (n=1, 2, 3)
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A molecular dynamics study of the far infrared spectrum of liquid water
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Singly ionized first-row dimers and hydrides calculated with the fully-numerical density-functional program n u m o l
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Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals
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Photoelectron spectra and valence shell orbital structures of groups V and VI hydrides
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Density Functional Theory with Correct Long-Range Asymptotic Behavior
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Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales
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Gas-Phase Infrared Spectrum of the Protonated Water Dimer
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D ENSITY F UNCTIONAL T HEORY OF B IOLOGICALLY R ELEVANT M ETAL C ENTERS
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A bird's-eye view of density-functional theory
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical
inferred← citeshttps://doi.org/10.1039/d3cp00753gopenalex-snapshot
Infrared spectroscopy of [H 2 O–X n ] + ( n = 1–3, X = N 2 , CO 2 , CO, and N 2 O) radical cation clusters: competition between hydrogen bond and hemibond formation of the water radical cation
inferred← citeshttps://doi.org/10.1039/d4sc05955gopenalex-snapshot
Delocalization error poisons the density-functional many-body expansion
inferred← citeshttps://doi.org/10.1039/d6cp00331aopenalex-snapshot
Non-adiabatic origin of roaming OH dynamics in the formic acid dimer dication
inferred← citeshttps://doi.org/10.1039/d6cp00702copenalex-snapshot
Surface curvature effects in neutral and protonated water clusters: insights from DFT and energy decomposition analysis
inferred← citeshttps://doi.org/10.1063/1.3664746openalex-snapshot
Chasing charge localization and chemical reactivity following photoionization in liquid water
inferred← citeshttps://doi.org/10.1063/1.4743959openalex-snapshot
Communication: Monte Carlo calculation of the exchange energy
inferred← citeshttps://doi.org/10.1063/1.4920947openalex-snapshot
Density-functional errors in ionization potential with increasing system size
inferred← citeshttps://doi.org/10.1063/1.4964860openalex-snapshot
Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O)6+
inferred← citeshttps://doi.org/10.1063/1.4974929openalex-snapshot
Correcting density-driven errors in projection-based embedding
inferred← citeshttps://doi.org/10.1063/1.5037346openalex-snapshot
A theoretical study of the adiabatic and vertical ionization potentials of water
inferred← citeshttps://doi.org/10.1063/5.0079283openalex-snapshot
Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide
inferred← citeshttps://doi.org/10.1063/5.0088591openalex-snapshot
Electron-induced fragmentation of water droplets: Simulation study
inferred← citeshttps://doi.org/10.1063/5.0153759openalex-snapshot
The role of exact exchange on the structure of water dimer radical cation: Hydrogen bond vs hemibond
inferred← citeshttps://doi.org/10.1073/pnas.1616464114openalex-snapshot
Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation
inferred← citeshttps://doi.org/10.1080/00268976.2018.1464675openalex-snapshot
Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics
inferred← citeshttps://doi.org/10.1080/0144235x.2012.760836openalex-snapshot
Infrared spectroscopic studies on hydrogen-bonded water networks in gas phase clusters
inferred← citeshttps://doi.org/10.1088/1054-660x/24/10/106004openalex-snapshot
Ultrafast nonadiabatic dynamics of a water dimer in femtosecond laser pulses
inferred← citeshttps://doi.org/10.1142/s0217984916502729openalex-snapshot
Dynamics of water trimer in femtosecond laser pulses
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