(Q37187195)

18 August 2017

Role of charge transfer in the structure and dynamics of the hydrated proton (English)

1 reference

18 August 2017

Jessica M J Swanson

1

1 reference

18 August 2017

Jack Simons

series ordinal

2

1 reference

18 August 2017

language of work or name

English

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publication date

1 April 2009

1 reference

Journal of Physical Chemistry B

18 August 2017

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18 August 2017

113

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18 August 2017

15

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18 August 2017

5149-5161

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Special pair dance and partner selection: elementary steps in proton transport in liquid water

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic?

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

6 September 2017

Water surface is acidic

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Proton hydration in aqueous solution: Fourier transform infrared studies of HDO spectra

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Advances in methods and algorithms in a modern quantum chemistry program package.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Spectral signatures of hydrated proton vibrations in water clusters

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Unified Approach for Molecular Dynamics and Density-Functional Theory

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Density-functional exchange-energy approximation with correct asymptotic behavior

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Comparison of the hydration and diffusion of protons in perfluorosulfonic acid membranes with molecular dynamics simulations. scui@utk.edu

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

HCl hydrates as model systems for protonated water.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

A molecular dynamics study of a nafion polyelectrolyte membrane and the aqueous phase structure for proton transport.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

An efficient self-consistent field method for large systems of weakly interacting components.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Flexible simple point-charge water model with improved liquid-state properties.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2680231

Noncovalent Interactions: A Challenge for Experiment and Theory

3 September 2018

1 reference

12 December 2020

Charge distribution in the water molecule--a comparison of methods

1 reference

12 December 2020

A bond-order analysis of the mechanism for hydrated proton mobility in liquid water

1 reference

12 December 2020

A theoretical study on anomalous temperature dependence of pKw of water

1 reference

12 December 2020

Atomistic simulations of hydrated nafion and temperature effects on hydronium ion mobility

1 reference

12 December 2020

Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions

1 reference

12 December 2020

Atomistic simulation of nafion membrane. 2. Dynamics of water molecules and hydronium ions

1 reference

12 December 2020

An improved multistate empirical valence bond model for aqueous proton solvation and transport

1 reference

12 December 2020

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces

1 reference

12 December 2020

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

1 reference

12 December 2020

Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalization

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP810652V

1 reference

18 August 2017

1 reference

18 August 2017

PubMed publication ID

19309128

1 reference