Search

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

Downloads

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

Downloads

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

Downloads

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

Downloads

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

Downloads

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

Downloads

1

Citations

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

Downloads

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

226

Downloads

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

245

Downloads

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

Downloads

Refine Search

11 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

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

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

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

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

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

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

Machine learning prediction of electronic molecular excited state properties

11 results in Authors: Itamar Borges Jr