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Theoretical Study of Hydroxide Ion-Water Clusters

https://doi.org/10.1021/ja00146a023
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Structural and spectroscopic studies of iodine dimer radical anion hydrated clusters: an approach using a combination of stochastic and quantum chemical methods
inferred← citeshttps://doi.org/10.1039/c6cp01960aopenalex-snapshot
An investigation on the structure, spectroscopy and thermodynamic aspects of Br 2 (−) (H 2 O) n clusters using a conjunction of stochastic and quantum chemical methods
inferred← citeshttps://doi.org/10.1039/c7cp04577hopenalex-snapshot
Infrared spectroscopy of O˙ − and OH − in water clusters: evidence for fast interconversion between O˙ − and OH˙OH −
inferred← citeshttps://doi.org/10.1039/c7sm00813aopenalex-snapshot
The behavior of hydroxide and hydronium ions at the hexadecane–water interface studied with second harmonic generation and zeta potential measurements
inferred← citeshttps://doi.org/10.1039/d0cp04332jopenalex-snapshot
Structure, stability, infrared spectra, and bonding of OH m (H 2 O) 7 ( m = 0, ±1) clusters: ab initio study combining the particle swarm optimization algorithm
inferred← citeshttps://doi.org/10.1039/d1cp02524dopenalex-snapshot
Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car–parrinello molecular dynamics study
inferred← citeshttps://doi.org/10.1039/d1cp05628jopenalex-snapshot
Search for an exothermic halogen bond between anions
inferred← citeshttps://doi.org/10.1063/1.1313793openalex-snapshot
Calculation of the absolute hydration enthalpy and free energy of H+ and OH−
inferred← citeshttps://doi.org/10.1063/1.1319173openalex-snapshot
Hydration shell structure of the OH−(H2O)n=1–15 clusters from a model potential energy function
inferred← citeshttps://doi.org/10.1063/1.1366332openalex-snapshot
Dissociative photodetachment studies of O−(H2O)2, OH−(H2O)2, and the deuterated isotopomers: Energetics and three-body dissociation dynamics
inferred← citeshttps://doi.org/10.1063/1.1499485openalex-snapshot
Structures, energetics, and spectra of OH−(H2O)n and SH−(H2O)n clusters, n=1–5: Ab initio study
inferred← citeshttps://doi.org/10.1063/1.1519843openalex-snapshot
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
inferred← citeshttps://doi.org/10.1063/1.1590641openalex-snapshot
Photodetachment of hydrated oxalate dianions in the gas phase, C2O42−(H2O)n (n=3–40): From solvated clusters to nanodroplet
inferred← citeshttps://doi.org/10.1063/1.1644793openalex-snapshot
Dissociation of hydrogen fluoride in HF(H2O)7
inferred← citeshttps://doi.org/10.1063/1.1705572openalex-snapshot
Ions in water: The microscopic structure of concentrated NaOH solutions
inferred← citeshttps://doi.org/10.1063/1.1777213openalex-snapshot
Electron scattering on OH−(H2O)n clusters (n=0–4)
inferred← citeshttps://doi.org/10.1063/1.1779566openalex-snapshot
Structures, energetics, and spectra of hydrated hydroxide anion clusters
inferred← citeshttps://doi.org/10.1063/1.1801031openalex-snapshot
Ions in water: The microscopic structure of a concentrated HCl solution
inferred← citeshttps://doi.org/10.1063/1.1811611openalex-snapshot
Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water
inferred← citeshttps://doi.org/10.1063/1.2001654openalex-snapshot
Quantum studies of the vibrations in H3O2− and D3O2−
inferred← citeshttps://doi.org/10.1063/1.2134698openalex-snapshot
Size-dependent charge-separation reaction for hydrated sulfate dianion cluster, SO42−(H2O)n, with n=3–7
inferred← citeshttps://doi.org/10.1063/1.2336774openalex-snapshot
Microhydration shell structure in Cl2∙−∙nH2O clusters: A theoretical study
inferred← citeshttps://doi.org/10.1063/1.2339020openalex-snapshot
Do single-electron lithium bonds exist? Prediction and characterization of the H3C⋯Li–Y (Y=H, F, OH, CN, NC, and CCH) complexes
inferred← citeshttps://doi.org/10.1063/1.2423024openalex-snapshot
Structure, energy, and IR spectra of I2∙−.nH2O clusters (n=1–8): A theoretical study
inferred← citeshttps://doi.org/10.1063/1.2756535openalex-snapshot
Theoretical studies on photoelectron and IR spectral properties of Br2∙−(H2O)n clusters
inferred← citeshttps://doi.org/10.1063/1.2821956openalex-snapshot
The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study
inferred← citeshttps://doi.org/10.1063/1.3212839openalex-snapshot
Dissociative excitation transfer in the reaction of O2(a1Δg) with OH−(H2O)1,2 clusters
inferred← citeshttps://doi.org/10.1063/1.3360306openalex-snapshot
Stepwise hydration of the cyanide anion: A temperature-controlled photoelectron spectroscopy and ab initio computational study of CN−(H2O)n, n=2–5
inferred← citeshttps://doi.org/10.1063/1.3620077openalex-snapshot
Ion-water clusters, bulk medium effects, and ion hydration
inferred← citeshttps://doi.org/10.1063/1.472424openalex-snapshot
Microscopic description of nonadiabatic, nonequilibrium, and equilibrium solvations for solvated cluster reactions: (H2O)nCl−+CH3Cl→ClCH3+Cl−(H2O)n
inferred← citeshttps://doi.org/10.1063/1.473457openalex-snapshot
Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes
inferred← citeshttps://doi.org/10.1063/1.476900openalex-snapshot
Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent
inferred← citeshttps://doi.org/10.1063/1.477353openalex-snapshot
Theoretical study of the OH−(H2O)2 system: Nature and importance of three-body interactions
inferred← citeshttps://doi.org/10.1063/1.478828openalex-snapshot
Dissociative model of water clusters
inferred← citeshttps://doi.org/10.1063/1.478909openalex-snapshot
Infrared spectra of Cl−–(C2H2)n (1⩽n⩽9) anion clusters: Spectroscopic evidence for solvent shell closure
inferred← citeshttps://doi.org/10.1063/1.480954openalex-snapshot
Ab initio study of the hydroxide ion–water clusters: An accurate determination of the thermodynamic properties for the processes nH2O+OH−→HO−(H2O)n (n=1–4)
inferred← citeshttps://doi.org/10.1063/1.4878490openalex-snapshot
Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy
inferred← citeshttps://doi.org/10.1063/1.4922451openalex-snapshot
Chemical dynamics simulations of the monohydrated OH−(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment
inferred← citeshttps://doi.org/10.1080/00268970110046312openalex-snapshot
Infrared spectra and isomeric structures of hydroxide ion-water clusters OH- (H2O)1-5: a comparison with H3O (H2O)1-5
inferred← citeshttps://doi.org/10.1080/00268976.2016.1202457openalex-snapshot
DFT study on the mechanism of trimolecular radical reactions: isomerisation in small clusters
inferred← citeshttps://doi.org/10.1080/00268976.2018.1528395openalex-snapshot
Structural and spectroscopic aspects of SCN(-)(H2O)n clusters and the temperature dependency of the isomers: a parallel tempering based approach
inferred← citeshttps://doi.org/10.1080/0144235021000060165openalex-snapshot
Infrared Investigations of Negatively Charged Complexes and Clusters
inferred← citeshttps://doi.org/10.1080/01442350600679347openalex-snapshot
Diffusion Monte Carlo approaches for investigating the structure and vibrational spectra of fluxional systems
inferred← citeshttps://doi.org/10.1080/15533170701854148openalex-snapshot
IR Spectra of Carbonate‐Water Clusters, CO3 −2(H2O)n: A Theoretical Study
inferred← citeshttps://doi.org/10.1103/physrevb.81.045402openalex-snapshot
Symmetric hydrogen bond in a water-hydroxyl complex on Cu(110)
inferred← citeshttps://doi.org/10.1126/sciadv.adf4309openalex-snapshot
The primary gas phase hydration shell of hydroxide
inferred← citeshttps://doi.org/10.1126/science.1080695openalex-snapshot
Spectroscopic Determination of the OH − Solvation Shell in the OH − ·(H 2 O) n Clusters
inferred← citeshttps://doi.org/10.1126/science.275.5301.817openalex-snapshot
On the Quantum Nature of the Shared Proton in Hydrogen Bonds
inferred← citeshttps://doi.org/10.1134/s0036024415130166openalex-snapshot
IR manifestation of water intermediates formation with sodium hydroxide and sodium salts in KBr matrix
inferred← citeshttps://doi.org/10.1134/s1061933x08050141openalex-snapshot
Charge separation in water molecule clusters under thermal fluctuations: 1. Intermolecular interactions
inferred← citeshttps://doi.org/10.1146/annurev.physchem.54.011002.103801openalex-snapshot
Molecular Aspects of Halide Ion Hydration: The Cluster Approach
inferred← citeshttps://doi.org/10.1177/0967033518805254openalex-snapshot
A chemometric approach for moisture control in stingless bee honey using near infrared spectroscopy
inferred← citeshttps://doi.org/10.1524/zpch.2008.5396openalex-snapshot
A Full-Dimensional Quantum Dynamical Study of the Vibrational Ground State of H3O2 – and its Isotopomers
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2236199/v1openalex-snapshot
Undercoordinating OH- network via dispersed electrostatic fields for ultralow overpotential of oxygen evolution in alkaline electrolyte
inferred← citeshttps://doi.org/10.2138/am-2003-2-320openalex-snapshot
Ab initio investigation of the structures of NaOH hydrates and their Na + and OH − coordination polyhedra
inferred← citeshttps://doi.org/10.2477/jccj.2016-0012openalex-snapshot
Ionic Hydrogen Bonding Vibration in OH−(H2O)2-4
inferred← citeshttps://doi.org/10.3389/fchem.2020.580489openalex-snapshot
Early Diagnosis of Type 2 Diabetes Based on Near-Infrared Spectroscopy Combined With Machine Learning and Aquaphotomics
inferred← citeshttps://doi.org/10.3390/molecules25153490openalex-snapshot
Water Radical Cations in the Gas Phase: Methods and Mechanisms of Formation, Structure and Chemical Properties
inferred← citeshttps://doi.org/10.3390/molecules27030744openalex-snapshot
Aquaphotomics Research of Cold Stress in Soybean Cultivars with Different Stress Tolerance Ability: Early Detection of Cold Stress Response
inferred← citeshttps://doi.org/10.3390/pr12122741openalex-snapshot
DFT and TST Study of the Calcium Cyanamide Process for Synthesizing Cyanamide and Dicyandiamide
inferred← citeshttps://doi.org/10.4014/mbl.1810.10024openalex-snapshot
Microwave Radiation Effects on the Process of Escherichia coli Cultivation
inferred← citeshttps://doi.org/10.70675/c5947e7ezb0fdz40d0z875az4419c5bae3ddopenalex-snapshot
Fully quantum dynamics of protonated water clusters
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