Kaline Coutinho

Universidade de São Paulo — Brazil

Physics and Astronomy · Physical Sciences

38h-index4.3kcitations203works1.82yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(92), Photochemistry and Electron Transfer Studies(80), Advanced Chemical Physics Studies(41), Free Radicals and Antioxidants(41), Quantum, superfluid, helium dynamics(11)

Publications202 total

Theoretical insights into the $$\pi \rightarrow \pi ^*$$ transition and the large Stokes shift of a curcumin-based chromophore
Theoretical Chemistry Accounts·2026Open Access
Predicting Antioxidant and Antimicrobial Activities of Xanthones Isolated from the Endophytic Fungus Guignardia mangiferae: A Combined Experimental and Theoretical Approach
SSRN Electronic Journal·2026Open Access
Positronium Atoms Solvated in Liquid Alcohols: A Multicomponent Quantum Mechanics/Molecular Mechanics Approach
The Journal of Physical Chemistry B·2025Open Access
Defining the pH* Scale in Methanol: Determination of Accurate Values for the Solvation Free Energies of CH <sub>3</sub> OH <sub>2</sub> <sup>+</sup> and CH <sub>3</sub> O <sup>–</sup> in Methanol
The Journal of Physical Chemistry A·2025Open Access
Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications
Journal of Molecular Modeling·2025Open Access
Uma Breve Resenha do Início da Mecânica Quântica e Sua Atual Extensão para Estudar a Estrutura Eletrônica de Líquidos Moleculares
Revista Virtual de Química·2025Open Access
Using proton abstraction as a nonlinear optical amplifier in xanthone-based molecules: A DFT perspective
Chemical Physics Letters·2024· 2 citedOpen Access
Does Positron Attachment Take Place in Water Solution?
The Journal of Physical Chemistry B·2024· 3 citedOpen Access
Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis
ACS Omega·2024· 4 citedOpen Access
Toward a numerically efficient description of bulk-solvated anionic states
The Journal of Chemical Physics·2024· 2 cited
Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects
Journal of Molecular Liquids·2024· 9 citedOpen Access
Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules
Journal of Chemical Theory and Computation·2024· 4 citedOpen Access
New insights into the interaction of emodin with lipid membranes
Biophysical Chemistry·2024· 1 cited
Using Proton Abstraction as a Nonlinear Optical Amplifier in Based-Xanthones: A Dft Perspective
SSRN Electronic Journal·2024Open Access
New approach to instantaneous polarizable electrostatic embedding of the solvent
Journal of Molecular Liquids·2023· 7 cited
Elucidating the conformational change and electronic absorption spectrum of <i>p</i>-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities
The Journal of Chemical Physics·2023· 3 cited
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution
Physical Chemistry Chemical Physics·2023· 5 citedOpen Access
Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy·2022· 5 cited
The Effect of Surface Composition on the Selective Capture of Atmospheric CO<sub>2</sub> by ZIF Nanoparticles: The Case of ZIF-8
Journal of Chemical Information and Modeling·2022· 21 citedOpen Access
Surface Assessment <i>via</i> Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape
Journal of Chemical Information and Modeling·2022· 13 citedOpen Access
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Frequent Co-authors

Sylvio Canuto(44), Herbert C. Georg(8), Benedito J. Costa Cabral(6), Willian R. Rocha(5), Roberto Rivelino(4), Tertius L. Fonseca(3), Michael C. Zerner(3), Rita C. Guedes(3), M. Teresa Lamy(3), Cíntia C. Vequi-Suplicy(3), Valdemir Ludwig(2), Thaciana Malaspina(2), Paula Jaramillo(2), Vinícius Manzoni(2), M. L. Lyra(2), Wagner B. De Almeida(2), K. J. de Almeida(2), Yoelvis Orozco‐Gonzalez(2), Nestor Saavedra(1), Daniel Trzesniak(1)