Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
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Subangstrom Resolution X-Ray Structure Details Aquaporin-Water InteractionsThe mechanism of proton translocation in respiratory complex I from molecular dynamics.Dissecting the THz spectrum of liquid water from first principles via correlations in time and space.Dynamic mechanism of proton transfer in mannitol 2-dehydrogenase from Pseudomonas fluorescens: mobile GLU292 controls proton relay through a water channel that connects the active site with bulk solvent.Aggregation-induced dissociation of HCl(H2O)4 below 1 K: the smallest droplet of acid.The fate of carbon dioxide in water-rich fluids under extreme conditions.Intrinsic reactivity and driving force dependence in concerted proton-electron transfers to water illustrated by phenol oxidationA delocalized proton-binding site within a membrane proteinThe structure of the hydrogen ion (H(aq)+) in waterMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsAssessing the native state conformational distribution of ubiquitin by peptide acidityMechanism of vibrational energy dissipation of free OH groups at the air-water interface.Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding methodOn the recombination of hydronium and hydroxide ions in water.Structures and spectral signatures of protonated water networks in bacteriorhodopsin.Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion.Single-file water in nanopores.Accelerating slow excited state proton transfer.Acid-base analysis: a critique of the Stewart and bicarbonate-centered approaches.Probing the mechanisms of proton transfer in liquid water.Proton transfer through the water gossamer.Role of charge transfer in the structure and dynamics of the hydrated proton.Molecular Dynamics Computer Simulations of Multidrug RND Efflux PumpsComputing vibrational spectra from ab initio molecular dynamics.Efflux pump-mediated antibiotics resistance: insights from computational structural biology.A closer examination of the coupling between ionic hydrogen bond (IHB) stretching and flanking group motions in (CH3OH)2H(+): the strong isotope effects.Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects.Ab initio molecular dynamics study of H-bonding and proton transfer in the phosphoric acid-N,N-Dimethylformamide system.Proton Conductivity of Nafion/Ex-Situ Sulfonic Acid-Modified Stöber Silica Nanocomposite Membranes As a Function of Temperature, Silica Particles Size and Surface ModificationSolvent-Induced Proton Hopping at a Water-Oxide Interface.Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O(+) and their dependence on the three-body interaction.Structural evolution of protein-biofilms: Simulations and experiments.Double layer effects in a model of proton discharge on charged electrodes.Scalable and efficient separation of hydrogen isotopes using graphene-based electrochemical pumping.How Water's Properties Are Encoded in Its Molecular Structure and Energies.Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization.A model proton-transfer system in the condensed phase: NH4(+)OOH(-), a crystal with short intermolecular H-bonds.Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport.Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.Proton transfer in functionalized phosphonic acid molecules.
P2860
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P2860
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
description
2006 nî lūn-bûn
@nan
2006 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@ast
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@en
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@nl
type
label
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@ast
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@en
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@nl
prefLabel
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@ast
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@en
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@nl
P2860
P356
P1433
P1476
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
@en
P2093
Dominik Marx
P2860
P304
P356
10.1002/CPHC.200600128
P577
2006-09-01T00:00:00Z