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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, Itamar Borges Jr.

Version 1 posted 26 February 2024

89

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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

208

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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

516

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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 1 posted 04 March 2024

155

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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

175

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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

249

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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

336

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1

Citations

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

356

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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

141

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Refine Search

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

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

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

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

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

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

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

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

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

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

9 results in Authors: Itamar Borges Jr.