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Borges Jr., Itamar
140  Ergebnisse:
Personensuche X
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1

A density functional theory investigation of the substituen..:

Amorim da Silva, Luciana ; Monteiro-de-Castro, Gabriel ; Braga Ferrão Galante, Erick..
Energetic Materials Frontiers.  , 2024
Link: https://doi.org/10.1016/..
 
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2

Absorption spectra of p–nitroaniline derivatives: charge tr..:

Máximo-Canadas, Matheus ; Borges Jr., Itamar
Journal of Molecular Modeling.  30 (2024)  5 - p. , 2024
Link: https://doi.org/10.1007/..
 
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3

The effect of the electronic structure method and basis set..:

Oliveira, Roberta Siqueira Soldaini ; Oliveira, Marco Aurélio Souza ; Borges Jr., Itamar
Journal of Molecular Modeling.  29 (2023)  11 - p. , 2023
Link: https://doi.org/10.1007/..
 
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4

Machine Learning Determination of New Hammett's Constants f..:

Monteiro-de-Castro, Gabriel ; Duarte, Julio Cesar ; Borges Jr., Itamar
The Journal of Organic Chemistry.  88 (2023)  14 - p. 9791-9802 , 2023
Link: https://doi.org/10.1021/..
 
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5

Molecular modeling of Mannich phenols as reactivators of hu..:

Vieira, Leandro A. ; Almeida, Joyce S.F.D. ; De Koning, Martijn C....
Chemico-Biological Interactions.  382 (2023)  - p. 110622 , 2023
Link: https://doi.org/10.1016/..
 
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6

CO adsorption on MgO thin-films: formation and interaction ..:

da Silva Alvim, Raphael ; Borges Jr., Itamar ; Alves, Rita Maria Brito..
Physical Chemistry Chemical Physics.  25 (2023)  42 - p. 28982-28997 , 2023
Link: https://doi.org/10.1039/..
 
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7

Nitrocellulose-based propellants: elucidation of the mechan..:

do Nascimento Mossri, João Luís ; Rodrigues, Rodrigo Leonard Barboza ; Nichele, Jakler.
Journal of Energetic Materials.  , 2023
Link: https://doi.org/10.1080/..
 
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8

Synthesis, experimental and molecular dynamics simulation o..:

Carvalho-Silva, Taynara ; Modesto-Costa, Lucas ; Borges, Caio V.N....
International Journal of Mass Spectrometry.  490 (2023)  - p. 117087 , 2023
Link: https://doi.org/10.1016/..
 
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9

A Hammett's analysis of the substituent effect in functiona..:

Monteiro‐de‐Castro, Gabriel ; Borges Jr, Itamar
Journal of Computational Chemistry.  44 (2023)  29 - p. 2256-2273 , 2023
Link: https://doi.org/10.1002/..
 
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10

A comprehensive analysis of charge transfer effects on dono..:

Borges Jr, Itamar ; Guimarães, Roberta M. P. O. ; Monteiro‐de‐Castro, Gabriel...
Journal of Computational Chemistry.  44 (2023)  31 - p. 2424-2436 , 2023
Link: https://doi.org/10.1002/..
 
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11

Molecular dynamics simulation of hot spot formation and che..:

, In: Theoretical and Computational Chemistry; Molecular Modeling of the Sensitivities of Energetic Materials,
Mathieu, Didier ; Borges Jr, Itamar - p. 255-289 , 2022
Link: https://doi.org/10.1016/..
 
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12

Non-Kasha fluorescence of pyrene emerges from a dynamic equ..:

Braun, Gabriel ; Borges Jr., Itamar ; Aquino, Adélia J. A....
The Journal of Chemical Physics.  157 (2022)  15 - p. , 2022
Link: https://doi.org/10.1063/..
 
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13

Properties of molecular charge distributions affecting the ..:

, In: Theoretical and Computational Chemistry; Molecular Modeling of the Sensitivities of Energetic Materials,
Borges Jr, Itamar ; Oliveira, Roberta Siqueira Soldaini ; Oliveira, Marco Aurélio Souza - p. 81-105 , 2022
Link: https://doi.org/10.1016/..
 
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14

Quantifying bond strengths via a Coulombic force model: app..:

Oliveira, Marco Aurélio Souza ; Oliveira, Roberta Siqueira Soldaini ; Borges Jr, Itamar
Journal of Molecular Modeling.  27 (2021)  3 - p. , 2021
Link: https://doi.org/10.1007/..
 
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15

Electronic and spectroscopic properties of A-series nerve a..:

Vieira, Leandro A. ; Almeida, Joyce S.F.D. ; França, Tanos C.C..
Computational and Theoretical Chemistry.  1202 (2021)  - p. 113321 , 2021
Link: https://doi.org/10.1016/..
 
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