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Journal of Molecular Modeling|November 2, 2023
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira, Itamar Borges
The Journal of Chemical Physics|November 17, 2018
Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HTLucas Modesto-Costa, Itamar Borges, Adélia J A Aquino, et al.
Journal of Chemical Information and Modeling|March 20, 2025
Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine LearningRubens C Souza, Julio C Duarte, Ronaldo R Goldschmidt, et al.
Physical Chemistry Chemical Physics : PCCP|August 27, 2014
Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexesAdélia A J Aquino, Itamar Borges, Reed Nieman, et al.
The Journal of Physical Chemistry. A|November 22, 2014
Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulationThiago M Cardozo, Adélia J A Aquino, Mario Barbatti, et al.
Journal of Mass Spectrometry : JMS|June 24, 2018
Elucidating the mass spectrum of the retronecine alkaloid using DFT calculationsLucas Modesto-Costa, Sabrina T Martinez, Angelo C Pinto, et al.
ACS Omega|April 21, 2025
A New Set of Aromaticity Descriptors Based on the Electron Density Employing the Distributed Multipole Analysis (DMA)Matheus Máximo-Canadas, Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira, et al.
Physical Chemistry Chemical Physics : PCCP|January 12, 2019
Pronounced changes in atomistic mechanisms for the Cl<sup>-</sup> + CH<sub>3</sub>I S<sub>N</sub>2 reaction with increasing collision energySubha Pratihar, Maria Carolina Nicola Barbosa Muniz, Xinyou Ma, et al.
The Journal of Physical Chemistry. A|May 19, 2009
Theoretical study of the reaction between HF molecules and hydroxyl layers of Mg(OH)2Viviane S Vaiss, Rafael A Berg, Ary R Ferreira, et al.
Physical Chemistry Chemical Physics : PCCP|October 20, 2023
CO adsorption on MgO thin-films: formation and interaction of surface charged defectsRaphael da Silva Alvim, Itamar Borges, Rita Maria Brito Alves, et al.
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