(Q34560096)

3 August 2017

title

Proton transfer 200 years after von Grotthuss: insights from ab initio simulations (English)

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3 August 2017

Dominik Marx

1

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3 August 2017

publication date

1 September 2006

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3 August 2017

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3 August 2017

volume

7

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3 August 2017

issue

9

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3 August 2017

page(s)

1848-1870

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Über den Zustand des Protons (Hydroniumions) in wäßriger Lösung*

3 August 2017

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7 January 2021

50 Jahre Theorie der Wasserstoffbrückenbindung

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The hydrogen bond in the solid state

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7 January 2021

Chemistry. Throwing tetrahedral dice

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7 January 2021

Structure and Properties of Ice

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7 January 2021

Nature of Orientational Defects in Ice

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7 January 2021

Structure and dynamics of orientational defects in ice I

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7 January 2021

Topological defects and bulk melting of hexagonal ice.

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7 January 2021

Orientational defects in ice Ih: an interpretation of electrical conductivity measurements

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7 January 2021

Chemistry beyond the molecule

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7 January 2021

Electrons and Hydrogen-Bond Connectivity in Liquid Water

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7 January 2021

Toward complex matter: supramolecular chemistry and self-organization

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7 January 2021

Beyond molecules: self-assembly of mesoscopic and macroscopic components

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7 January 2021

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

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7 January 2021

Chemistry. Building solutions--one molecule at a time

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7 January 2021

Unified Approach for Molecular Dynamics and Density-Functional Theory

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7 January 2021

Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology.

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7 January 2021

Superionic and metallic states of water and ammonia at giant planet conditions.

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7 January 2021

https://api.crossref.org/works/10.1002%2FCPHC.200600128

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7 January 2021

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics.

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Network equilibration and first-principles liquid water.

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Bonding in the Superionic Phase of Water

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The electronic structure of liquid water within density-functional theory

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

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https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Molecular dynamics simulation of liquid water: hybrid density functionals.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Liquid Water from First Principles: Investigation of Different Sampling Approaches

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Ab initio molecular dynamics and quasichemical study of H+(aq)

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The Grotthuss mechanism

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Computer simulation of proton solvation and transport in aqueous and biomolecular systems

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Realistic simulations of proton transport along the gramicidin channel: demonstrating the importance of solvation effects

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Computer simulation of explicit proton translocation in cytochrome c oxidase: the D-pathway

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Proton shuttle in green fluorescent protein studied by dynamic simulations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The Mechanism of Proton Exclusion in the Aquaporin-1 Water Channel

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Fast anomalous diffusion of small hydrophobic species in water.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

A theoretical study on anomalous temperature dependence of pKw of water

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Autoionization in liquid water

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Chemistry. Water on the move

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Probing the threshold to H atom transfer along a hydrogen-bonded ammonia wire

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Sequential proton transfer through water bridges in acid-base reactions.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Real-time observation of bimodal proton transfer in acid-base pairs in water

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Chemistry. Unraveling the molecular mechanisms of photoacidity

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Elementary steps in excited-state proton transfer

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Ultrafast chemistry: using time-resolved vibrational spectroscopy for interrogation of structural dynamics

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Nonadiabatic Car-Parrinello molecular dynamics.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Excited-state dynamics and coupled proton-electron transfer of Guanine

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Assigning protonation patterns in water networks in bacteriorhodopsin based on computed IR spectra

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Spectral signatures of hydrated proton vibrations in water clusters

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Ab initio molecular dynamics: concepts, recent developments, and future trends

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The molecular origin of the "continuous" infrared absorption in aqueous solutions of acids: a computational approach

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The nature of the hydrated excess proton in water

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The protean proton in water

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

On the quantum nature of an excess proton in liquid hydrogen fluoride.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Infrared signature of structures associated with the H+(H2O)n (n = 6 to 27) clusters

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Chemistry. The structure of protonated water clusters

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

New insight into the transport mechanism of hydrated hydroxide ions in water

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

First-principles study of aqueous hydroxide solutions.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Hydration and mobility of HO-(aq)

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Structure and dynamics of OH-(aq).

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Ions in water: the microscopic structure of concentrated hydroxide solutions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Tunnelling and zero-point motion in high-pressure ice

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The double identity of ice X

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The role of quantum effects and ionic defects in high-density ice

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Reassigning hydrogen-bond centering in dense ice.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Low-barrier hydrogen bonds and enzymic catalysis

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

A low-barrier hydrogen bond in the catalytic triad of serine proteases

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Follow the protons: a low-barrier hydrogen bond unifies the mechanisms of the aspartic proteases

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Direct observation of tunneling in KDP using Neutron Compton scattering

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Theory of spin glasses

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Spin glasses: Experimental facts, theoretical concepts, and open questions

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Modulated phases and proton centring in ice observed by X-ray diffraction up to 170 GPa

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Raman Spectroscopy of DenseH2Oand the Transition to Symmetric Hydrogen Bonds

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Closing in on bacteriorhodopsin: progress in understanding the molecule

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Bacteriorhodopsin — the movie

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

https://api.crossref.org/works/10.1002%2FCPHC.200600128

1 reference

7 January 2021

Role of internal water molecules in bacteriorhodopsin

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Water and bacteriorhodopsin: structure, dynamics, and function

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Structural clues to the mechanism of ion pumping in bacteriorhodopsin

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

A local area network of protonated water molecules

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Bacteriorhodopsin's intramolecular proton-release pathway consists of a hydrogen-bonded network

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

pKa calculations suggest storage of an excess proton in a hydrogen-bonded water network in bacteriorhodopsin

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Proton binding within a membrane protein by a protonated water cluster

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Functional waters in intraprotein proton transfer monitored by FTIR difference spectroscopy

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

The role and perspective of ab initio molecular dynamics in the study of biological systems

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Quantum corrections to classical time-correlation functions: hydrogen bonding and anharmonic floppy modes.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Understanding the infrared spectrum of bare CH5+

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Understanding hydrogen scrambling and infrared spectrum of bare CH5+ based on ab initio simulations

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Dynamics of proton transfer in bacteriorhodopsin

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Climatic impact of tropical lowland deforestation on nearby montane cloud forests

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

What happens if the room at the bottom runs out? A close look at small water pores

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Hydroxide and proton migration in aquaporins

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Green fluorescent protein (GFP): applications, structure, and related photophysical behavior

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Observation of excited-state proton transfer in green fluorescent protein using ultrafast vibrational spectroscopy.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Escaping free-energy minima

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Car-Parrinello molecular dynamics on massively parallel computers.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

Variational optimization of effective atom centered potentials for molecular properties

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200600128

7 January 2021

LXVI.—The salts of dimethylpyrone, and the quadrivalence of oxygen

1 reference

19 October 2022

https://opencitations.net/index/coci/api/v1/citations/10.1039/CT8997500710

Identifiers

DOI

10.1002/CPHC.200600128

1 reference

3 August 2017

1 reference