Search Results - "Morgon, Nelson H"

Molecular Variations in Aromatic Cosolutes: Critical Role in the Rheology of Cationic Wormlike Micelles by Ito, Thiago H, Miranda, Paulo C. M. L, Morgon, Nelson H, Heerdt, Gabriel, Dreiss, Cécile A, Sabadini, Edvaldo

“…Wormlike micelles formed by the addition to cetyltrimethylammonium bromide (CTAB) of a range of aromatic cosolutes with small molecular variations in their…”
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Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction by Braga, Ataualpa A. C, Morgon, Nelson H, Ujaque, Gregori, Maseras, Feliu

“…The role of the base in the transmetalation step of the Suzuki−Miyaura cross-coupling reaction is analyzed computationally by means of DFT calculations with…”
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Solvent Effects in the Regioselective N-Functionalization of Tautomerizable Heterocycles Catalyzed by Methyl Trifluoromethanesulfonate: A Density Functional Theory Study with Implicit Solvent Model by Morgon, Nelson H., Biswas, Srijit, Duari, Surajit, de Souza, Aguinaldo R.

“…Methyl trifluoromethanesulfonate was found to catalyze the reaction of the nucleophilic substitution of the hydroxyl group of alcohols by N-heterocycles…”
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The influence of basis sets and ansatze building to quantum computing in chemistry by Porto, Caio M., Nome, Rene Alfonso, Morgon, Nelson H.

“…Context Quantum computing is an exciting area, which has grown at an astonishing rate in the last decade. It is especially promising for the computational and…”
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Regioselective Transition Metal-Free Catalytic Ring Opening of 2H‑Azirines by Phenols and Naphthols; One-Pot Access to Benzo- and Naphthofurans by Roy, Arnab, Biswas, Subrata, Duari, Surajit, Maity, Srabani, Mishra, Abhishek Kumar, Souza, Aguinaldo R. de, Elsharif, Asma M., Morgon, Nelson H., Biswas, Srijit

“…Benzofuran and naphthofuran derivatives are synthesized from readily available phenols and naphthols. Regioselective ring openings of 2H-azirine followed by in…”
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Multiply Charged (Di-)Radicals by Nachtigall, Fabiane M., Corilo, Yuri E., Cassol, Cláudia C., Ebeling, Günter, Morgon, Nelson H., Dupont, Jairton, Eberlin, Marcos N.

“…A window of opportunity: New types of gaseous multiply charged (di‐)radicals based on ionic liquids have been prepared by ESI MS/MS techniques by using…”
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Regioselective N‐Functionalization of Tautomerizable Heterocycles through Methyl Trifluoromethanesulfonate‐Catalyzed Substitution of Alcohols and Alkyl Group Migrations by Duari, Surajit, Biswas, Subrata, Roy, Arnab, Maity, Srabani, Mishra, Abhishek Kumar, Souza, Aguinaldo R., Elsharif, Asma M., Morgon, Nelson H., Biswas, Srijit

“…A catalytic synthetic strategy has been developed combining two protocols, such as, direct nucleophilic substitution of alcohols followed by X‐ to N‐ alkyl…”
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Regioselective Transition Metal-Free Catalytic Ring Opening of 2 H -Azirines by Phenols and Naphthols; One-Pot Access to Benzo- and Naphthofurans by Roy, Arnab, Biswas, Subrata, Duari, Surajit, Maity, Srabani, Mishra, Abhishek Kumar, Souza, Aguinaldo R de, Elsharif, Asma M, Morgon, Nelson H, Biswas, Srijit

“…Benzofuran and naphthofuran derivatives are synthesized from readily available phenols and naphthols. Regioselective ring openings of 2 -azirine followed by in…”
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Taurine Chloramine and Hydrogen Peroxide as a Potential Source of Singlet Oxygen for Topical Application by Ximenes, Valdecir F., Ximenes, Thomaz P., Morgon, Nelson H., de Souza, Aguinaldo R.

“…Singlet oxygen (1O2) is the “active principle” in photodynamic therapy. Taurine chloramine (Tau‐NHCl) and hydrogen peroxide (H2O2) are well‐tolerated and…”
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PANORAMA ATUAL E PERSPECTIVAS PARA 2024 by Machado, Giovanna, David, Jorge, Morgon, Nelson

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W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene by Porto, Caio M., Santana, Lucas C., Morgon, Nelson H.

“…The Weizmann-n theories are characterized by a rigorous and well-defined series of ab initio calculations avoiding any empirical correction. W1 and W2 are two…”
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819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach by Morgon, Nelson H., de Souza, Aguinaldo R.

“…The present work analyzes the electronic and molecular properties of the 8 19 ([Fe(II) 4 ]C ℓ ) and metal-free knot ligand complexes obtained from X-ray…”
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Regioselection Switch in Nucleophilic Addition to Isoquinolinequinones: Mechanism and Origin of the Regioselectivity in the Total Synthesis of Ellipticine by Castro, Joaquim A. M., Serikava, Bruno K., Maior, Christian R. S., Naciuk, Fabrício F., Rocco, Silvana A., Ligiéro, Carolina B. P., Morgon, Nelson H., Miranda, Paulo C. M. L.

“…Ellipticine was synthesized in six steps and 20% global yield starting from the readily available 2,5-dimethoxy isoquinoline. Unprecedented regioselective…”
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Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation by Porto, Caio M., Barros, Gabriel de A., Santana, Lucas C., Moralles, Ana C., Morgon, Nelson H.

“…Quantum tunneling of the ammonia inversion motion and energy level splittings in He and Ar clusters were investigated. It was found that the double well…”
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Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study by Morgon, Nelson H., Grandini, Giulia S., Yoguim, Maurício I., Porto, Caio M., Santana, Lucas C., Biswas, Srijit, de Souza, Aguinaldo R.

“…The crescent evolution of a global pandemic COVID-19 and its respiratory syndrome (SARS-Cov-2) has been a constant concern (Ghosh 2021 ; Khan et al. 2021 ;…”
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Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling by Heerdt, Gabriel, Tranca, Ionut, Markvoort, Albert J., Szyja, Bartłomiej M., Morgon, Nelson H., Hensen, Emiel J.M.

“…[Display omitted] In photorheological fluids, subtle molecular changes caused by light lead to abrupt macroscopic alterations. Upon UV irradiation of an…”
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Structure-Based Molecular Networking for the Target Discovery of Oxahomoaporphine and 8‑Oxohomoaporphine Alkaloids from Duguetia surinamensis by Paz, Weider H. P, de Oliveira, Rodolfo N, Heerdt, Gabriel, Angolini, Célio F. F, S. de Medeiros, Lívia, Silva, Valdenizia R, Santos, Luciano S, Soares, Milena B. P, Bezerra, Daniel P, Morgon, Nelson H, Almeida, Jackson R. G. S, da Silva, Felipe M. A, Costa, Emmanoel V, Koolen, Hector H. F

“…In addition to seven known alkaloids (2, 6–11) and 1,2,4-trimethoxybenzene (1), three isoquinoline-derived alkaloids (3–5), namely, duguetinine (3), a compound…”
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A divisão de Físico Química e os 40 anos da SBQ by Morgon, Nelson H., Andrade, Gustavo F. S.

“…One of the goals of this manuscript is to celebrate the forty years of the SBQ (Sociedade Brasileira de Química). We believe using historical analysis could…”
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Guaianolide sesquiterpene lactones and aporphine alkaloids from the stem bark of Guatteria friesiana by Costa, Emmanoel V., Soares, Liviane N., Pinheiro, Maria L.B., Maia, Beatriz H.L.N.S., Marques, Francisco A., Barison, Andersson, Almeida, Jackson R.G.S., Sousa, Iran L., Galaverna, Renan S., Heerdt, Gabriel, Morgon, Nelson H., Acho, Leonard D.R., Lima, Emerson S., da Silva, Felipe M.A., Koolen, Hector H.F.

“…Three guaianolide sesquiterpenes, denoted guatterfriesols A-C, and four aporphine alkaloid derivatives were isolated from the stem bark of the Amazonian plant…”
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Generation of a Chiral Giant Micelle by Ito, Thiago H, Salles, Airton G, Priebe, Jacks P, Miranda, Paulo C. M. L, Morgon, Nelson H, Danino, Dganit, Mancini, Giovanna, Sabadini, Edvaldo

“…Over the past few years, chiral supramolecular assemblies have been successfully used for recognition, sensing and enantioselective transformations. Several…”
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