Search Results - "Galembeck, Sérgio Emanuel"

Effects of First‐Coordination Sphere and Buffers on the Nitrosyl‐Nitrite Conversion Rate in Ru(II) Complexes by Rebecchi Rios, Rafaella, Gracielli Sousa Rodrigues, Phamilla, Biazzotto, Juliana C., Galembeck, Sérgio Emanuel, Santana da Silva, Roberto

“…Nitrogen oxide derivative ruthenium compounds can deliver nitric oxide (NO) by chemical, electrochemical, or photochemical processes. Among these compounds,…”
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Computationally Designed 1,2,4-Triazolylidene-Derived N‑Heterocyclic Olefins for CO2 Capture, Activation, and Storage by de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Galembeck, Sérgio Emanuel

“…In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO2…”
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How computational methods and relativistic effects influence the study of chemical reactions involving Ru‐NO complexes? by Orenha, Renato Pereira, Santiago, Régis Tadeu, Haiduke, Roberto Luiz Andrade, Galembeck, Sérgio Emanuel

“…Two treatments of relativistic effects, namely effective core potentials (ECP) and all‐electron scalar relativistic effects (DKH2), are used to obtain…”
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Computational study of steric and spectroscopic characteristics of bi-chromophoric cyanine dyes: Comparison with experimental data by Schaberle, Fábio António, Galembeck, Sérgio Emanuel, Borissevitch, Iouri Evgenievitch

“…The spectral and energetic characteristics of four bi-chromophoric cyanine dyes (BCDs) which possess angles between chromophores 180°, 150°, 120°and 90°, were…”
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On the Origin of Red and Blue Shifts of XH and CH Stretching Vibrations in Formic Acid (Formate Ion) and Proton Donor Complexes by Tâme Parreira, Renato Luis, Galembeck, Sérgio Emanuel, Hobza, Pavel

“…Complexes between formic acid or formate anion and various proton donors (HF, H2O, NH3, and CH4) are studied by the MP2 and B3LYP methods with the…”
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Aromaticity and Homoaromaticity in Methano[10]annulenes by Caramori, Giovanni F, de Oliveira, Kleber T, Galembeck, Sérgio Emanuel, Bultinck, Patrick, Constantino, Mauricio G

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Cover Feature: Effects of First‐Coordination Sphere and Buffers on the Nitrosyl‐Nitrite Conversion Rate in Ru(II) Complexes (Eur. J. Inorg. Chem. 30/2022) by Rebecchi Rios, Rafaella, Gracielli Sousa Rodrigues, Phamilla, Biazzotto, Juliana C., Galembeck, Sérgio Emanuel, Santana da Silva, Roberto

“…The Cover Feature shows comparative kinetic studies of nitrosyl ruthenium complexes such as cis‐[Ru(NO)(bpy)2L]3+ (L=4‐pic, py, isn, and 4‐acpy) used as a…”
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Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO 2 Capture, Activation, and Storage by de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G S, Galembeck, Sérgio Emanuel

“…In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO…”
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Microhydration effects on geometric properties and electronic absorption spectra of ortho-aminobenzoic acid by Olivier, Danilo da Silva, Ito, Amando Siuiti, Galembeck, Sergio Emanuel

“…[Display omitted] •Simulation of the theoretical electronic absorption spectra of ortho-aminobenzoic acid by TD-DFT.•Use of microhydration and PCM models to…”
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Conformational preferences of flavone and isoflavone in the gas phase, aqueous solution and organic solution by Ishiki, Hamilton Mitsugu, Alemán, Carlos, Galembeck, Sérgio Emanuel

“…Flavone and isoflavone are an important class of secondary metabolites that are widely distributed in nature. In this Letter we have determined the…”
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Force field parametrization of 1,3-dihydroimidazol-2-one by Abrahão-Júnior, Odonı́rio, Alemán, Carlos, Galembeck, Sérgio Emanuel

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