Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.
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Surface Propensities of the Self-Ions of WaterHow amide hydrogens exchange in native proteinsMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsProtein dynamics viewed by hydrogen exchange.Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics.On the recombination of hydronium and hydroxide ions in water.Natural polarizability and flexibility via explicit valency: the case of water.Protein hydrogen exchange: testing current modelsMultiscale reactive molecular dynamicsTriple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enaminesProton defect solvation and dynamics in aqueous acid and base.Probing the mechanisms of proton transfer in liquid water.Proton transfer through the water gossamer.A greatly under-appreciated fundamental principle of physical organic chemistry.Aqueous solutions: state of the art in ab initio molecular dynamics.Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations.Ab initio molecular dynamics study of H-bonding and proton transfer in the phosphoric acid-N,N-Dimethylformamide system.On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores.Double layer effects in a model of proton discharge on charged electrodes.How Water's Properties Are Encoded in Its Molecular Structure and Energies.A computational study of ultrafast acid dissociation and acid-base neutralization reactions. I. The model.The Janus-faced role of external forces in mechanochemical disulfide bond cleavage.Proton transfer and the diffusion of H+ and OH- ions along water wires.Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.Note: recombination of H+ and OH- ions along water wires.Multiple time step integrators in ab initio molecular dynamics.Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.Solvation structures of protons and hydroxide ions in water.The ionization potential of aqueous hydroxide computed using many-body perturbation theory.Nanoconfinement effects on hydrated excess protons in layered materials.Ab initio molecular dynamics study of Se(iv) species in aqueous environment.Proton transfer in liquid water confined inside graphene slabs.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Classical Molecular Dynamics with Mobile Protons.Interpretation of the à ← X[combining tilde] transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations.Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References.Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.Effects of H+ and OH- on H2O as probed by the 1-propanol probing methodology: differential thermodynamic approach.Nanoconfinement in Slit Pores Enhances Water Self-Dissociation.A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: structural, electronic, and dynamical properties.
P2860
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P2860
Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.
description
2010 nî lūn-bûn
@nan
2010 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@ast
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@en
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@nl
type
label
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@ast
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@en
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@nl
prefLabel
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@ast
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@en
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@nl
P2093
P356
P1433
P1476
Aqueous basic solutions: hydro ...... arison to the hydrated proton.
@en
P2093
Amalendu Chandra
Dominik Marx
Mark E Tuckerman
P304
P356
10.1021/CR900233F
P577
2010-04-01T00:00:00Z