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Theoretical and Computational Chemistry

Working Paper

A Hammett’s analysis of the Substituent Effect in Functionalized Diketopyrrolopyrrole (DPP) Systems: optoelectronic properties and intramolecular charge transfer effects

Gabriel Monteiro-de-Castro, Itamar Borges Jr.

Version 1 posted 20 April 2023

214

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Theoretical and Computational Chemistry

Working Paper

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Gabriel Braun, Itamar Borges Jr., Adelia A. J. Aquino, Hans Lischka, Felix Plasser, Silmar A. do Monte, Elizete Ventura, Saikat Mukherjee, Mario Barbatti

Version 1 posted 25 July 2022

289

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Theoretical and Computational Chemistry

Working Paper

A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents

Itamar Borges Jr., Roberta Guimarães, Gabriel Monteiro-de-Castro, Nathalia Rosa, Reed Niemann, Hans Lischka, Adelia Aquino

Version 1 posted 15 May 2023

247

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1

Citations

Organic Chemistry

Working Paper

Machine learning determination of new Hammett's constants for meta- and para-substituted benzoic acid derivatives employing quantum chemical atomic charge methods

Gabriel Monteiro-de-Castro, Julio Cesar Duarte, Itamar Borges Jr.

Version 1 posted 23 February 2023

475

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1

Citations

Physical Chemistry

Working Paper

Density functional theory investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants

João Luis Nascimento Mossri, Rodrigo Leonardo Barboza Rodrigues, Jakler Nichele, Itamar Borges Jr

Version 1 posted 29 March 2023

262

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Theoretical and Computational Chemistry

Working Paper

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Matheus Maximo-Canadas, Lucas Modesto-Costa, Itamar Borges Jr.

Version 2 posted 01 July 2024

321

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Theoretical and Computational Chemistry

Working Paper

Synthesis, experimental, and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analog O-2-methoxyethyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidate

Taynara Carvalho-Silva, Lucas Modesto-Costa, Caio Borges, Samir Cavalcante, Roberto Sousa, Antonio Santos Lima, Itamar Borges Jr.

Version 1 posted 02 March 2023

708

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Theoretical and Computational Chemistry

Working Paper

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

Itamar Borges Jr, Júlio César Duarte, Romulo Dias da Rocha

Version 1 posted 15 November 2022

588

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Energy

Working Paper

Photophysical properties of donor(D)-acceptor(A)-donor(D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Nathalia Rosa, Itamar Borges Jr

Version 2 posted 12 July 2024

333

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Theoretical and Computational Chemistry

Working Paper

Machine learning prediction of the most intense peak of the absorption spectra of organic molecules

Rubens Souza, Julio Duarte, Ronaldo Goldschmidt, Itamar Borges Jr

Version 2 posted 03 December 2024

265

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Refine Search

12 results in Itamar Borges Jr. in Authors: Itamar Borges Jr.

A Hammett’s analysis of the Substituent Effect in Functionalized Diketopyrrolopyrrole (DPP) Systems: optoelectronic properties and intramolecular charge transfer effects

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents

Machine learning determination of new Hammett's constants for meta- and para-substituted benzoic acid derivatives employing quantum chemical atomic charge methods

Density functional theory investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Synthesis, experimental, and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analog O-2-methoxyethyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidate

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

Photophysical properties of donor(D)-acceptor(A)-donor(D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Machine learning prediction of the most intense peak of the absorption spectra of organic molecules

12 results in Authors: Itamar Borges Jr.