(Q36859587)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17214493%20AND%20SRC:MED&resulttype=core&format=json

24 December 2019

title

Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide (English)

1 reference

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24 December 2019

2

1 reference

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24 December 2019

Donald Truhlar

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17214493%20AND%20SRC:MED&resulttype=core&format=json

24 December 2019

author name string

Casey P Kelly

series ordinal

1

1 reference

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24 December 2019

language of work or name

English

0 references

publication date

1 January 2007

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17214493%20AND%20SRC:MED&resulttype=core&format=json

Journal of Physical Chemistry B

24 December 2019

published in

1 reference

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24 December 2019

volume

111

1 reference

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24 December 2019

issue

2

1 reference

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24 December 2019

page(s)

408-422

1 reference

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Prediction and rationalization of protein pKa values using QM and QM/MM methods.

24 December 2019

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Accurate prediction of absolute acidity constants in water with a polarizable force field: substituted phenols, methanol, and imidazole.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

DFT/electrostatic calculations of pK(a) values in cytochrome c oxidase

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Predicting the energy of the water exchange reaction and free energy of solvation for the uranyl ion in aqueous solution.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Pulse radiolysis of supercritical water. 3. Spectrum and thermodynamics of the hydrated electron.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Theoretical study of hydrogen-bonded complexes of chlorophenols with water or ammonia: Correlations and predictions of pKa values

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Hydration of tetraphenylphosphonium and tetraphenylborate ions by dielectric relaxation spectroscopy

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: a theoretical ab initio and cluster-continuum model study

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Accurate pKa determination for a heterogeneous group of organic molecules.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

First-principle predictions of absolute pKa's of organic acids in dimethyl sulfoxide solution

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Ion solvation thermodynamics from simulation with a polarizable force field

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry's law constant of organic compounds

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Estimating pKa values for pentaoxyphosphoranes

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Absolute pK(a) determinations for substituted phenols

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Theoretical evaluation of pK(a) in phosphoranes: implications for phosphate ester hydrolysis

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

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

4 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Improved Density Functionals for Water

4 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Accurate prediction of basicity in aqueous solution with COSMO-RS

4 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2528251

Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

4 December 2018

1 reference

12 December 2020

Gibbs energies of transfer of cations from water to mixed aqueous organic solvents

1 reference

12 December 2020

Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field

1 reference

12 December 2020

pKa of acetate in water: a computational study

1 reference

12 December 2020

Comment on "Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+"

1 reference

12 December 2020

Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

1 reference

12 December 2020

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

1 reference

12 December 2020

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

1 reference

12 December 2020

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

1 reference

12 December 2020

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP065403L

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17214493%20AND%20SRC:MED&resulttype=core&format=json

24 December 2019

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17214493%20AND%20SRC:MED&resulttype=core&format=json

24 December 2019

PubMed publication ID

17214493

1 reference