(Q39535428)

12 September 2017

title

Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths (English)

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12 September 2017

2

Ibon Alkorta

1 reference

12 September 2017

Mark Z Griffiths

1

1 reference

12 September 2017

Paul L A Popelier

series ordinal

3

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12 September 2017

publication date

9 April 2013

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12 September 2017

published in

Molecular Informatics

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12 September 2017

volume

32

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12 September 2017

issue

4

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12 September 2017

page(s)

363-376

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pKa prediction from an ab initio bond length: part 2--phenols.

12 September 2017

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

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pKa Prediction from “Quantum Chemical Topology” Descriptors

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The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densities

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Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

8 April 2023

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

8 April 2023

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8 April 2023

Identifiers

DOI

10.1002/MINF.201300008

1 reference

12 September 2017

1 reference