On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations-Reference-Cited by-同舟云学术

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On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

Published:2020-12-24 Issue:1 Volume:125 Page:65-73
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Dutra Felipe Ribeiro¹,Silva Cleuton de Souza²,Custodio Rogério¹^ORCID

Affiliation:

1. Instituto de Química, Universidade Estadual de Campinas, P.O. Box 6154, Barão Geraldo, 13083-970 Campinas, São Paulo, Brazil

2. Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Campus de Itacoatiara, 69100-021 Itacoatiara, Amazonas, Brazil

Funder

Fundo de Apoio ao Ensino, ? Pesquisa e Extens?o, Universidade Estadual de Campinas

Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo

Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c08283

Reference73 articles.

1. Development of Methods for the Determination of pKa Values

2. Spectrophotometric Determination of pKa and Log P of Risperidone

3. Determination of pKa Values by Liquid Chromatography

4. Theoretical Evaluation of pKa in Phosphoranes: Implications for Phosphate Ester Hydrolysis

5. Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1)

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