(Q53884454)

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A reliable and efficient first principles-based method for predicting pK(a) values. III. Adding explicit water molecules: can the theoretical slope be reproduced and pK(a) values predicted more accurately?

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scholarly article

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Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

A reliable and efficient first principles-based method for predicting pK(a) values. III. Adding explicit water molecules: can the theoretical slope be reproduced and pK(a) values predicted more accurately? (English)

1 reference

Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

author name string

Shuming Zhang

1

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Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

publication date

16 December 2011

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Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

Journal of Computational Chemistry

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Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

33

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Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

5

1 reference

Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

517-526

1 reference

Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Accurate pKa determination for a heterogeneous group of organic molecules.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Accurate and simple analytic representation of the electron-gas correlation energy

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Computation of pKafrom Dielectric Continuum Theory

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Accurate prediction of basicity in aqueous solution with COSMO-RS

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach

1 reference

https://api.crossref.org/works/10.1002%2FJCC.22886

21 January 2018

Identifiers

10.1002/JCC.22886

1 reference

Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

DBLP publication ID

journals/jcc/Zhang12

1 reference

DBLP Dataset 2021-01-02

28 January 2021

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

22 May 2018

http://europepmc.org/abstract/MED/22173939

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