Výsledky vyhledávání - "Thiago O. Lopes"

Theoretical Model of Polarization Effects on Third-Order NLO Properties of the Stilbazolium Derivative Crystal

Autor: Mateus R. Barbosa, Igor S. Duarte Costa, Thiago O. Lopes, Clodoaldo Valverde, Daniel F. Scalabrini Machado, Heibbe Cristhian B. de Oliveira

Publikováno v: The journal of physical chemistry. A. 126(48)

The linear and nonlinear properties of the stilbazolium derivative, 2-[2-(3-hydroxy-4-methoxy-phenyl)-vinyl]-1-methyl-pyridinium naphthalene-2-sulfonate dihydrate crystal (VSNS), were investigated using an iterative electrostatic embedding scheme and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18ecc83fda42a1eaee6cf0ce52594ab7
https://pubmed.ncbi.nlm.nih.gov/36441960

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Fluorescent Benzoselenadiazoles: Synthesis, Characterization, and Quantification of Intracellular Lipid Droplets and Multicellular Model Staining

Autor: Thiago O. Lopes, José R. Corrêa, Brenno A. D. Neto, Roberta Krüger, Diego Alves, Ana Luisa Augusto Barbosa, Heibbe C. B. de Oliveira, Renata A. Balaguez, Ingryd R. Medeiros

Publikováno v: The Journal of organic chemistry. 85(16)

In this work, we described the synthesis of 10 new fluorescent 2,1,3-benzoselenadiazole small-molecule derivatives and their chemical- and photocharacterizations. The new derivatives could, for the first time, be successfully applied as selective liv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c93149d17ad3f4225952b5a82074674
https://pubmed.ncbi.nlm.nih.gov/32806092

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Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

Autor: Daniel F. S. Machado, Mateus Rodrigues Barbosa, Heibbe C. B. de Oliveira, Thiago O. Lopes, Sandro Francisco de Brito, Lúcio Renan Vieira

Publikováno v: Physical chemistry chemical physics : PCCP. 22(30)

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes. In this work, relying on t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01bc72ffd37753544e41570a47954cbb
https://pubmed.ncbi.nlm.nih.gov/32638754

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Explicit Aqueous Solvation Treatment of Epinephrine from Car–Parrinello Molecular Dynamics: Effect of Hydrogen Bonding on the Electronic Absorption Spectrum

Autor: Arsênio P. V. Neto, Daniel F. S. Machado, Ademir J. Camargo, Thiago O. Lopes, Heibbe C. B. de Oliveira

Publikováno v: The Journal of Physical Chemistry B. 122:8439-8450

The electronic absorption spectrum of the neurotransmitter epinephrine (EPN) in water solution is studied, combining ab initio Car-Parrinello molecular dynamics (CPMD) with a quantum mechanical approach within the framework of the time-dependent dens

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32fe46182c5e953ef61379af0e4aa90f
https://doi.org/10.1021/acs.jpcb.8b06110

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A benzothiadiazole-quinoline hybrid sensor for specific bioimaging and surgery procedures in mice

Autor: Ariane Barros Diniz, Thiago O. Lopes, Gustavo B. Menezes, Lorena P. de Andrade, Heibbe C. B. de Oliveira, José R. Corrêa, Marcelo O. Rodrigues, Gisele A. Medeiros, Brenno A. D. Neto

Publikováno v: Sensors and Actuators B: Chemical. 328:128998

The work describes the design, synthesis, characterization and biological application (bioimaging) of a new hybrid and fluorescent 2,1,3-benzothiadiazole-quinoline sensor. Both photophysical data of the designed compound and DFT calculations have ind

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::50af971f9772a40acbbb1eeb304072eb
https://doi.org/10.1016/j.snb.2020.128998

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Strong Solvent Effects on the Nonlinear Optical Properties of Z and E Isomers from Azo-Enaminone Derivatives

Autor: Demetrio A. da Silva Filho, Heibbe C. B. de Oliveira, Thiago O. Lopes, Igo Torres Lima, Daniel F. S. Machado

Publikováno v: The Journal of Physical Chemistry C. 120:17660-17669

We calculated the nonlinear optical properties of 24 azo-enaminone derivatives, incorporating solvent effects on their geometric and electronic structure, to assess the impact of the environment on these properties. Namely, we incorporated chloroform

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::750515db293ea6ca72d3ecb227755afc
https://doi.org/10.1021/acs.jpcc.6b01567

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Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores

Autor: Daniel F. S. Machado, Thiago O. Lopes, Jean-Luc Brédas, Heibbe C. B. de Oliveira, Chad Risko

Publikováno v: The journal of physical chemistry letters. 9(6)

Well-defined structure–property relationships offer a conceptual basis to afford a priori design principles to develop novel π-conjugated molecular and polymer materials for nonlinear optical (NLO) applications. Here, we introduce the bond ellipti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bea52bf35475040ed13bb73687d661c
https://pubmed.ncbi.nlm.nih.gov/29498530

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Cálculo das Constantes Espectroscópicas e Espectro Rovibracional da Molécula de Cl2 em Diferentes Estados Eletrônicos

Autor: Daniel F. S. Machado, Alan R. Baggio, Heibbe C. B. de Oliveira, Valter H. C. Silva, Thiago O. Lopes

Publikováno v: Revista Processos Químicos. 8:21-26

Neste trabalho, apresentaram-se resultados de cálculos das energias e constantes espectroscópicas rovibracionais do sistema molecular Cl2 em diferentes estados eletrônicos. Foram realizados cálculos de 20 estados eletrônicos, utilizando as funç

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7ea1c0d2f053efe40d4ffd4c38f5da72
https://doi.org/10.19142/rpq.v8i15.207

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Designed non-symmetrical 4,7-pi-extended-2,1,3-benzothiadiazole derivatives: Synthesis guided by DFT predictions

Autor: Demetrio A. da Silva Filho, Thiago O. Lopes, Brenno A. D. Neto, Heibbe C. B. de Oliveira, Alexandre A. M. Lapis

Publikováno v: Journal of Physical Organic Chemistry. 27:303-309

A series of rationally designed, non-symmetrical, 4,7-π-extended-2,1,3-benzothidiazole derivatives had their electronic and geometrical properties evaluated by means of DFT calculations. The data obtained from the calculated 2,1,3-benzothiadiazole (

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::be2941dcc53cc320cc266ee1154f048a
https://doi.org/10.1002/poc.3234

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