(Q37330261)

19 August 2017

Ab initio molecular dynamics calculations of ion hydration free energies (English)

1 reference

19 August 2017

O Anatole von Lilienfeld

series ordinal

3

object named as

O Anatole von Lilienfeld

1 reference

19 August 2017

2

Susan B Rempe

1 reference

19 August 2017

Kevin Leung

1

1 reference

PMC publication ID

2736677

19 August 2017

language of work or name

English

0 references

publication date

1 May 2009

1 reference

Journal of Chemical Physics

19 August 2017

1 reference

19 August 2017

130

1 reference

19 August 2017

20

1 reference

19 August 2017

204507

1 reference

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models

19 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Structural transitions in ion coordination driven by changes in competition for ligand binding

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Tuning ion coordination architectures to enable selective partitioning

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Coordination numbers of alkali metal ions in aqueous solutions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Generalized Gradient Approximation Made Simple

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Projector augmented-wave method

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

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=2736677

Single ion hydration free energies: a consistent comparison between experiment and classical molecular simulation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Free energy calculation of water addition coupled to reduction of aqueous RuO4-.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Molecular grand-canonical ensemble density functional theory and exploration of chemical space.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

An analysis of molecular packing and chemical association in liquid water using quasichemical theory.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Simulating fluid-phase equilibria of water from first principles.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

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

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

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

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Size dependent ion hydration, its asymmetry, and convergence to macroscopic behavior

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Ab initio molecular dynamics study of formate ion hydration

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Ion solvation thermodynamics from simulation with a polarizable force field

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Surface potential of the water liquid-vapor interface

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Molecular dynamics of the water liquid-vapor interface.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

The missing term in effective pair potentials

2 September 2018

1 reference

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736677

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

20 October 2018

1 reference

The Hydration Number of Li+in Liquid Water

21 January 2018

1 reference

Free Energy of Ionic Hydration

21 January 2018

1 reference

Ion sizes and finite-size corrections for ionic-solvation free energies

21 January 2018

1 reference

Multistate Gaussian Model for Electrostatic Solvation Free Energies

21 January 2018

1 reference

Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration

21 January 2018

1 reference

Dynamics of water molecules in the Br(-) solvation shell: an ab initio molecular dynamics study

21 January 2018

1 reference

12 December 2020

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

1 reference

12 December 2020

Variational particle number approach for rational compound design

1 reference

12 December 2020

Ab initio rigid water: effect on water structure, ion hydration, and thermodynamics

1 reference

12 December 2020

Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

1 reference

12 December 2020

Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide

1 reference

12 December 2020

Ab initio molecular dynamics study of carbon dioxide and bicarbonate hydration and the nucleophilic attack of hydroxide on CO2

1 reference

12 December 2020

Studies of the thermodynamic properties of hydrogen gas in bulk water

1 reference

12 December 2020

On "the complete basis set limit" and plane-wave methods in first-principles simulations of water

1 reference

12 December 2020

Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory.

1 reference

12 December 2020

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

1 reference

12 December 2020

Band theory and Mott insulators: Hubbard U instead of Stoner I

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.3137054

1 reference

19 August 2017

1 reference

1 reference

PMC publication ID

2736677

19 August 2017

PubMed publication ID

19485457

1 reference

PMC publication ID

2736677