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Chemical Engineering and Industrial Chemistry

A consistent set of thermophysical properties of methane curated with machine learning

Matheus Maximo-Canadas, Rubens Caio Souza, Julio Cesar Duarte, Jakler Nichele, Leonardo Santos de Brito Alves, Luis Octavio Vieira Pereira, Ligia Gaigher Franco, Itamar Borges Jr

Version 1 posted 15 November 2024

31

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Theoretical and Computational Chemistry

Working Paper

Machine learning prediction of electronic molecular excited state properties

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

Version 1 posted 18 October 2024

118

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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

310

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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

277

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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

556

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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

443

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1

Citations

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

203

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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

278

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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

245

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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

672

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

A consistent set of thermophysical properties of methane curated with machine learning

Machine learning prediction of electronic molecular excited state properties

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

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

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

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

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

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

11 results in Authors: Itamar Borges Jr.