Výsledky vyhledávání - "Telles Cardoso Silva"

Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst

Autor: Igor S.S. de Oliveira, Silviana Corrêa, Lívia C. T. Lacerda, Maíra dos Santos Pires, Telles Cardoso Silva, Alexandre A. de Castro, Teodorico C. Ramalho, Viviane S. Vaiss

Publikováno v: Journal of Molecular Modeling. 27

The development of bifunctional catalysts is of great interest in fine chemistry, since they are capable of promoting multicatalytic reactions involved in several important industrial processes. Iron oxyhydroxides have been identified as low-cost bif

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::267fbc5df88926c1f4a09b3050706488
https://doi.org/10.1007/s00894-021-04864-4

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Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations

Autor: Elaine F. F. da Cunha, Daiana T. Mancini, Teodorico C. Ramalho, Alexandre A. de Castro, Melissa S. Caetano, Flávia V. Soares, Daniela Rodrigues Silva, Ander Francisco Pereira, Telles Cardoso Silva

Publikováno v: Journal of Biomolecular Structure and Dynamics. 37:2154-2164

Organophosphorus compounds (OP) nerve agents are among the most toxic chemical substances known. Their toxicity is due to their ability to bind to acetylcholinesterase. Currently, some enzymes, such as phosphotriesterase, human serum paraoxonase 1 an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::169faf8010fbd07bf534ebce3343357f
https://doi.org/10.1080/07391102.2018.1478751

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Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (1 1 1) surface: A theoretical study

Autor: Igor S.S. de Oliveira, Telles Cardoso Silva, Lívia C. T. Lacerda, Teodorico C. Ramalho, Silviana Corrêa, Viviane S. Vaiss, Maíra dos Santos Pires, Alexandre A. de Castro, Francisco G.E. Nogueira

Publikováno v: Chemical Physics Letters. 781:138984

Magnetite (Fe3O4) is considered a promising catalyst for the removal of hexavalent chromium (Cr VI) in wastewater. To optimize its adsorptive capacity, bivalent copper ions (Cu II) were added to the oxide matrix. Structural and electronic properties,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d58f74698c339c8906ec85855d93afe7
https://doi.org/10.1016/j.cplett.2021.138984

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Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C–H bond activation

Autor: Mateus A. Gonçalves, Alexandre A. de Castro, Katia Júlia de Almeida, Teodorico C. Ramalho, Telles Cardoso Silva, Maíra dos Santos Pires, Elaine F. F. da Cunha

Publikováno v: Reaction Kinetics, Mechanisms and Catalysis. 120:195-208

In the present work, a detailed theoretical investigation using B3LYP, CCSD(T) and ZORA-B3LYP calculations has been performed in order to investigate activation processes of methane C–H bond by iron oxide prototype series: $${{\text{FeO}}_{\text{m}

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3d34d303ce96e7ccdf7777b880fd84df
https://doi.org/10.1007/s11144-016-1103-9

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Methane C–H bond activation by niobium oxides: Theoretical analyses of the bonding and reactivity properties of Nbomn+ (m = 1, 2; n = 0, 1, 2)

Autor: Telles Cardoso Silva, Marcus V. J. Rocha, K.J. de Almeida, Hélio A. Duarte, Teodorico C. Ramalho, J.L. Neto, M.N. de Miranda

Publikováno v: Journal of Organometallic Chemistry. 802:49-59

The catalytic properties of NbO m n + (m = 1, 2; n = 0, 1, 2) on the methane C–H bond activation were investigated using B3LYP and CCSD(T) calculations. The spin–orbit relativistic effects were evaluated by means of ZORA approximations. The main

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ff296839d55834a1f6fb2063b466d59b
https://doi.org/10.1016/j.jorganchem.2015.11.015

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Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation

Autor: Telles Cardoso Silva, Maíra dos Santos Pires, Teodorico C. Ramalho, Lívia C. T. Lacerda, Marcus V.J. Rocha, Alexandre A. de Castro

Publikováno v: Theoretical Chemistry Accounts. 137

In the present work, theoretical studies of the reactivity and stability of the NbX5 complexes (X = F, Cl, Br and I) were carried out in the methane C–H bond activation. To study the chemical bonds formation of these complexes, an energy decomposit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4c0eaae48ad1f3d54d8da532b440dc8e
https://doi.org/10.1007/s00214-018-2348-3

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Molecular insight into the inhibition mechanism of plant and rat 4-hydroxyphenylpyruvate dioxygenase by molecular docking and DFT calculations

Autor: Melissa S. Caetano, Elaine F. F. da Cunha, Alexandre A. de Castro, Teodorico C. Ramalho, Maíra dos Santos Pires, Telles Cardoso Silva

Publikováno v: Medicinal Chemistry Research. 24:3958-3971

The 4-hydroxyphenylpyruvate dioxygenase (HPPD) is a relevant target protein for therapeutic and agrochemical research. It is an iron-dependent enzyme, and its inhibition has very different effects on plants and animals. In animals, the enzyme has an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::235ff3e961970a7683e93416f159dd63
https://doi.org/10.1007/s00044-015-1436-3

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