Search Results - "Borges Jr, Itamar"

Machine Learning Determination of New Hammett’s Constants for meta- and para-Substituted Benzoic Acid Derivatives Employing Quantum Chemical Atomic Charge Methods by Monteiro-de-Castro, Gabriel, Duarte, Julio Cesar, Borges, Itamar

“…Hammett’s constants σ quantify the electron donor or electron acceptor power of a chemical group bonded to an aromatic ring. Their experimental values have…”
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Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices by Rosa, Nathália M. P., Borges, Itamar

“…Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)–acceptor (DPP)–donor (D) arrangement were designed. We employed density functional…”
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Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents by Máximo-Canadas, Matheus, Borges, Itamar

“…Context Push–pull compounds are model systems and have numerous applications. By changing their substituents, properties are modified and new molecules for…”
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Ab initio electronic absorption spectra of para‐nitroaniline in different solvents: Intramolecular charge transfer effects by Máximo‐Canadas, Matheus, Modesto‐Costa, Lucas, Borges, Itamar

“…Intramolecular charge transfer (ICT) effects of para‐nitroaniline (pNA) in eight solvents (cyclohexane, toluene, acetic acid, dichloroethane, acetone,…”
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Star-Shaped Molecules with a Triazine Core: (TD)DFT Investigation of Charge Transfer and Photovoltaic Properties of Organic Solar Cells by Rosa, Nathália M. P., Borges, Itamar

“…We investigate theoretically the design and application of nine triazine (Tr)-core star-shaped molecules built with thiophene (Th), phenyl (Ph), and carbazole…”
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Simulation of the electron ionization mass spectra of the Novichok nerve agent by Chernicharo, Francisco C. S., Modesto‐Costa, Lucas, Borges, Itamar

“…Novichok is one of the most feared and controversial nerve agents, which existence was confirmed only after the Salisbury attack in 2018. A new attack on…”
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The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA) by Oliveira, Roberta Siqueira Soldaini, Oliveira, Marco Aurélio Souza, Borges, Itamar

“…Context An accurate description of the molecular charge density is crucial for investigating intra- and inter-molecular properties. Among the different ways of…”
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Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2 by Modesto-Costa, Lucas, Uhl, Elmar, Borges Jr, Itamar

“…The first three valence transitions of the two nitromethane conformers (CH3NO2) are two dark n → π* transitions and a very intense π → π* transition. In this…”
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Molecular dynamics simulation of the electron ionization mass spectrum of tabun by Chernicharo, Francisco C.S., Modesto‐Costa, Lucas, Borges, Itamar

“…Tabun (ethyl N,N‐dimethylphosphoramidocyanidate), or GA, is a chemical warfare nerve agent produced during the World War II. The synthesis of its analogs is…”
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Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes by Aquino, Adélia A J, Borges, Jr, Itamar, Nieman, Reed, Köhn, Andreas, Lischka, Hans

“…A comprehensive theoretical study of the electronically excited states in complexes between tetracyanoethylene (TCNE) and three aromatic electron donors,…”
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Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules by Oliveira, Marco Aurélio Souza, Oliveira, Roberta Siqueira Soldaini, Borges, Itamar

“…The quantification of bond strengths is a useful and general concept in chemistry. In this work, a Coulombic force model based on atomic electric charges…”
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Defesa química: histórico, classificação dos agentes de guerra e ação dos neurotóxicos by Silva, Gustavo Rocha, Borges Jr, Itamar, Figueroa-Villar, José Daniel, Castro, Alexandre Taschetto de

“…Chemical agents are substances used for their toxic effects on humans, animals and plants. The main objective of chemical defense is to develop systems that…”
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Topological Analysis of the Molecular Charge Density and Impact Sensitivy Models of Energetic Molecules by Anders, Gilberto, Borges, Itamar

“…Important explosives of practical use are composed of nitroaromatic molecules. In this work, we optimized geometries and calculated the electron density of 17…”
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A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects by Monteiro-de-Castro, Gabriel, Borges, Jr, Itamar

“…Diketopyrrolopyrrole (DPP) systems have promising applications in different organic electronic devices. In this work, we investigated the effect of 20…”
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Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7 by Borges, Itamar

“…Singlet, triplet and ionized states of the energetic molecule 1,1-diamino-2,2-dinitroethylene, known as FOX-7 or DADNE, were investigated using the…”
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Discrete and continuum modeling of solvent effects in a twisted intramolecular charge transfer system: The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule by Modesto-Costa, Lucas, Borges, Itamar

“…The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule is a prototypical system displaying twisted intramolecular (TICT) charge transfer effects. The ground and…”
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Molecular Electronic Topology and Fragmentation Onset via Charge Partition Methods and Nuclear Fukui Functions: 1,1-Diamino-2,2-dinitroethylene by Giannerini, Tiago, Borges Jr, Itamar

“…We investigated theoretically the ground state electronic structure and the onset of molecular fragmentation of 1,1-diamino-2,2-dinitroethylene (FOX-7) using…”
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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 by Carvalho-Silva, Taynara, Modesto-Costa, Lucas, Borges, Caio V.N., Cavalcante, Samir F.A., Sousa, Roberto B., Lima, Antonio L.S., Borges, Itamar

“…The comprehensive and accurate analysis of mass spectral data is critical for the unequivocal identification of environmental samples containing compounds…”
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Proton Migration on Perfect, Vacant, and Doped MgO(001) Surfaces: Role of Dissociation Residual Groups by da Silva Alvim, Raphael, Leitão, Alexandre Amaral

“…Although migration processes on low-coordination surface sites of a magnesium oxide (MgO) surface are important in technological applications including…”
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A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents by Borges, Itamar, Guimarães, Roberta M. P. O., Monteiro‐de‐Castro, Gabriel, Rosa, Nathália M. P., Nieman, Reed, Lischka, Hans, Aquino, Adelia J. A.

“…The alternant polycyclic aromatic hydrocarbon pyrene has photophysical properties that can be tuned with different donor and acceptor substituents. Recently, a…”
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