Lucas Modesto da Costa
Lucas Modesto da Costa
Universidade Federal Rural do Rio de Janeiro
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Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation
V Manzoni, L Modesto-Costa, J Del Nero, T Andrade-Filho, R Gester
Optical Materials 94, 152-159, 2019
Insight into the excited state electronic and structural properties of the organic photovoltaic donor polymer poly (thieno [3, 4-b] thiophene benzodithiophene) by means of ab …
I Borges Jr, E Uhl, L Modesto-Costa, AJA Aquino, H Lischka
The Journal of Physical Chemistry C 120 (38), 21818-21826, 2016
Dynamic polarizability and electric multipolar transitions in two electron atoms under exponential cosine screened coulomb potential
SK Chaudhuri, L Modesto-Costa, PK Mukherjee
Physics of Plasmas 23 (5), 2016
A complete basis set study of the lowest nπ* and ππ* electronic transitions of acrolein in explicit water environment
C Bistafa, L Modesto-Costa, S Canuto
Theoretical Chemistry Accounts 135, 1-7, 2016
Molecular dynamics simulation of the electron ionization mass spectrum of tabun
FCS Chernicharo, L Modesto‐Costa, I Borges Jr
Journal of mass spectrometry 55 (6), e4513, 2020
Discrete and continuum modeling of solvent effects in a twisted intramolecular charge transfer system: The 4-N, N-dimethylaminobenzonitrile (DMABN) molecule
L Modesto-Costa, I Borges Jr
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 201, 73-81, 2018
The role of electrostatic interactions and solvent polarity on the 15N NMR shielding of azines
L Modesto-Costa, RM Gester, V Manzoni
Chemical Physics Letters 686, 189-194, 2017
Microwave effects on NiMoS and CoMoS single-sheet catalysts
I Borges, AM Silva, L Modesto-Costa
Journal of Molecular Modeling 24, 1-8, 2018
Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2
L Modesto‐Costa, E Uhl, I Borges Jr
Journal of Computational Chemistry 36 (30), 2260-2269, 2015
Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment
L Modesto-Costa, K Coutinho, PK Mukherjee, S Canuto
Chemical Physics Letters 533, 25-29, 2012
Observation and analysis of incoherent second-harmonic generation in gold nanoclusters with six atoms
R Barbosa-Silva, ML Silva-Neto, D Bain, L Modesto-Costa, ...
The Journal of Physical Chemistry C 124 (28), 15440-15447, 2020
Solvent effects on low-lying absorptions and vibrational spectra of thieno[3,4-b]pyrazines: the role of unconventional C–H···N bonds
MVA Damasceno, V Manzoni, L Modesto-Costa, GM Moura, J Del Nero, ...
Chemical Papers 73, 1519-1527, 2019
Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation
JAV da Silva, L Modesto-Costa, MC de Koning, I Borges Jr, TCC França
Journal of Molecular Structure 1152, 311-320, 2018
Magnetic dipolar and quadrupolar transitions in two-electron atoms under exponential-cosine-screened Coulomb potential
L Modesto-Costa, S Canuto, PK Mukherjee
Physics of Plasmas 22 (3), 2015
On the interaction of vacancies in a two-dimensional rare-gas crystal
LC L. Modesto, D.L.S. Júnior, J.N. Teixeira Rabelo
Solid State Communications 145 (7-8), 355–358, 2008
Simulation of the electron ionization mass spectra of the Novichok nerve agent
FCS Chernicharo, L Modesto‐Costa, I Borges Jr
Journal of Mass Spectrometry 56 (9), e4779, 2021
Elucidating the mass spectrum of the retronecine alkaloid using DFT calculations
L Modesto‐Costa, ST Martinez, AC Pinto, R Vessecchi, I Borges Jr
Journal of mass spectrometry 53 (10), 934-941, 2018
Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na 2 in liquid helium
L Modesto-Costa, K Coutinho, PK Mukherjee, S Canuto
Physical Review A 83 (4), 042515, 2011
The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment
PF Provasi, L Modesto-Costa, F Sampaio, T Silva, AR da Cunha, ...
The Journal of Physical Chemistry A 127 (3), 619-626, 2023
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
S Fonseca, L Santos, R Pereira, L Modesto-Costa, AR da Cunha, ...
Journal of Molecular Modeling 28 (4), 85, 2022
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