Publications by authors named "Lucas Modesto-Costa"

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Ab initio electronic absorption spectra of para-nitroaniline in different solvents: Intramolecular charge transfer effects.
Matheus Máximo-Canadas, Lucas Modesto-Costa, Itamar Borges

J Comput Chem· December 2024

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Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective.
Danillo Valverde, Lucas Modesto-Costa, Valdemir Ludwig, Zélia M da Costa Ludwig

J Phys Chem A· April 2023

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The Importance of the Density Functional Theory Exchange-Correlation Hartree-Fock Term in Magnetic Resonance: Application to an Aqueous Environment.
Patricio F Provasi, Lucas Modesto-Costa, Felipe Sampaio, Tércio Silva, Antônio R da Cunha

J Phys Chem A· January 2023

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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.
Sávio Fonseca, Lucas Santos, Regina Pereira, Lucas Modesto-Costa, Antônio R da Cunha

J Mol Model· March 2022

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Simulation of the electron ionization mass spectra of the Novichok nerve agent.
Francisco C S Chernicharo, Lucas Modesto-Costa, Itamar Borges

J Mass Spectrom· September 2021

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Molecular dynamics simulation of the electron ionization mass spectrum of tabun.
Francisco C S Chernicharo, Lucas Modesto-Costa, Itamar Borges

J Mass Spectrom· June 2020

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Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT.
Lucas Modesto-Costa, Itamar Borges, Adélia J A Aquino, Hans Lischka

J Chem Phys· November 2018

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Elucidating the mass spectrum of the retronecine alkaloid using DFT calculations.
Lucas Modesto-Costa, Sabrina T Martinez, Angelo C Pinto, Ricardo Vessecchi, Itamar Borges

J Mass Spectrom· October 2018

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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.
Lucas Modesto-Costa, Itamar Borges

Spectrochim Acta A Mol Biomol Spectrosc· August 2018

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Microwave effects on NiMoS and CoMoS single-sheet catalysts.
I Borges, Alexander M Silva, Lucas Modesto-Costa

J Mol Model· May 2018

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Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2.
Lucas Modesto-Costa, Elmar Uhl, Itamar Borges

J Comput Chem· November 2015

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