Lucas Modesto‐Costa

Universidade Federal Rural do Rio de Janeiro — Brazil

Chemistry · Physical Sciences

11h-index319citations37works1.32yr avg
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Research Topics

Photochemistry and Electron Transfer Studies(11), Advanced Chemical Physics Studies(10), Spectroscopy and Quantum Chemical Studies(7), Quantum, superfluid, helium dynamics(7), Nonlinear Optical Materials Research(6)

Publications37 total

The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times
Journal of Chemical Information and Modeling·2025
Ab initio electronic absorption spectra of <scp> <i>para</i> </scp> ‐nitroaniline in different solvents: Intramolecular charge transfer effects
Journal of Computational Chemistry·2024· 4 citedOpen Access
Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects
2024Open Access
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
International Journal of Mass Spectrometry·2023· 8 cited
Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective
The Journal of Physical Chemistry A·2023· 1 cited
Synthesis, experimental, and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analogO-2-methoxyethyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidate
2023Open Access
The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment
The Journal of Physical Chemistry A·2023· 7 cited
Understanding the Stokes shift and nonlinear optical behavior of 1-nitro-2-phenylethane: A sequential Monte Carlo/Quantum Mechanics discussion
Chemical Physics Letters·2022· 7 cited
Designing a novel organometallic chalcone with an enormous second-harmonic generation response
Materials Today Communications·2022· 3 cited
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
Journal of Molecular Modeling·2022· 9 cited
A DFT Analysis of Electronic, Reactivity, and NLO responses of a Reactive Orange Dye: the Role of Hartree-fock Exchange Corrections
Research Square (Research Square)·2021Open Access
Experimental and theoretical study of solvent effect in graphene oxide
Journal of Molecular Liquids·2021· 5 cited
Simulation of the electron ionization mass spectra of the Novichok nerve agent
Journal of Mass Spectrometry·2021· 11 cited
Thyroxine: A Theoretical Study of the Vibrational and Electronic Properties
QUARKS Brazilian Electronic Journal of Physics Chemistry and Materials Science·2020· 2 citedOpen Access
Observation and Analysis of Incoherent Second-Harmonic Generation in Gold Nanoclusters with Six Atoms
The Journal of Physical Chemistry C·2020· 15 cited
Molecular dynamics simulation of the electron ionization mass spectrum of tabun
Journal of Mass Spectrometry·2020· 16 cited
Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation
Optical Materials·2019· 52 cited
Solvent effects on low-lying absorptions and vibrational spectra of thieno[3,4-b]pyrazines: the role of unconventional C–H···N bonds
Chemical Papers·2019· 8 cited
Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT
The Journal of Chemical Physics·2018· 7 cited
Elucidating the mass spectrum of the retronecine alkaloid using DFT calculations
Journal of Mass Spectrometry·2018· 7 cited
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Frequent Co-authors

Itamar Borges(13), Rodrigo Gester(8), Sylvio Canuto(8), P. K. Mukherjee(7), Tarciso Andrade‐Filho(6), Vinícius Manzoni(4), Antônio R. da Cunha(4), Adélia J. A. Aquino(3), Hans Lischka(3), Sávio Fonseca(3), Valdemir Ludwig(3), Zélia Maria da Costa Ludwig(3), Jordan Del Nero(2), Elmar Uhl(2), Francisco C. S. Chernicharo(2), Lucas de Azevedo Santos(2), Kaline Coutinho(2), Taynara Carvalho-Silva(2), Matheus Máximo‐Canadas(2), Ricardo V. K. Rizzon(2)