Custodio R - Search Results

1

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

Dutra FR, Silva CS, Custodio R. Dutra FR, et al. Among authors: custodio r. J Phys Chem A. 2021 Jan 14;125(1):65-73. doi: 10.1021/acs.jpca.0c08283. Epub 2020 Dec 24. J Phys Chem A. 2021. PMID: 33356255 Free PMC article.

2

An investigation of chlorophenol proton affinities and their influence on the biological activity of microorganisms.

Basheer MM, Custodio R, Volpe PL, Rittner R. Basheer MM, et al. Among authors: custodio r. J Phys Chem A. 2006 Feb 9;110(5):2021-6. doi: 10.1021/jp054390t. J Phys Chem A. 2006. PMID: 16451037

3

Assessment of pK_a Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP.

de Souza Silva C, Custodio R. de Souza Silva C, et al. Among authors: custodio r. J Phys Chem A. 2019 Sep 26;123(38):8314-8320. doi: 10.1021/acs.jpca.9b05380. Epub 2019 Sep 13. J Phys Chem A. 2019. PMID: 31483652

4

Reply to the "Comment on 'On the Accuracy of the Direct Method to Calculate pK_a from Electronic Structure Calculations'".

Ribeiro Dutra F, de Souza Silva C, Custodio R. Ribeiro Dutra F, et al. Among authors: custodio r. J Phys Chem A. 2022 Feb 3;126(4):650-651. doi: 10.1021/acs.jpca.1c09364. Epub 2022 Jan 14. J Phys Chem A. 2022. PMID: 35029391 No abstract available.

5

A Preliminary Neural Network-Based Composite Method for Accurate Prediction of Enthalpies of Formation.

Pereira GC, Custodio R. Pereira GC, et al. Among authors: custodio r. J Chem Theory Comput. 2024 Dec 24;20(24):10922-10930. doi: 10.1021/acs.jctc.4c01351. Epub 2024 Dec 11. J Chem Theory Comput. 2024. PMID: 39663563 Free PMC article.

6

Sulfide and sulfoxide oxidations by mono- and diperoxo complexes of molybdenum. A density functional study.

Sensato FR, Custodio R, Longo E, Safont VS, Andres J. Sensato FR, et al. Among authors: custodio r. J Org Chem. 2003 Jul 25;68(15):5870-4. doi: 10.1021/jo034261d. J Org Chem. 2003. PMID: 12868919

7

Analysis of the segmented contraction of basis functions using density matrix theory.

Custodio R, Gomes AS, Sensato FR, Trevas JM. Custodio R, et al. J Comput Chem. 2006 Nov 30;27(15):1822-9. doi: 10.1002/jcc.20514. J Comput Chem. 2006. PMID: 16981236

8

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements.

Silva Cde S, Pereira DH, Custodio R. Silva Cde S, et al. Among authors: custodio r. J Chem Phys. 2016 May 28;144(20):204118. doi: 10.1063/1.4952427. J Chem Phys. 2016. PMID: 27250290

9

Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation.

Caldeira MT, Custodio R. Caldeira MT, et al. Among authors: custodio r. J Mol Model. 2019 Feb 12;25(3):62. doi: 10.1007/s00894-019-3952-4. J Mol Model. 2019. PMID: 30756176

10

Systematic Convergence of the Numerical Taylor Series to the Best Standard and Its Potential Implication for the Development of Composite Methods.

Chinini GL, Custodio R. Chinini GL, et al. Among authors: custodio r. J Chem Theory Comput. 2021 Apr 13;17(4):2231-2243. doi: 10.1021/acs.jctc.0c01345. Epub 2021 Mar 10. J Chem Theory Comput. 2021. PMID: 33689333

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