Search Results - "M. Carneiro, José Walkimar"

Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds by Lessa, Milena D., Stoyanov, Stanislav R., de Carneiro, José Walkimar M., da Costa, Leonardo M.

“…Context A complex supramolecular process involving electrostatic and dispersion interactions and asphaltene aggregation is associated with detrimental…”
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Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst by Fogos, Wagner F., Lessa, Milena D., de Carvalho da Silva, Fernando, de Carneiro, José Walkimar M.

“…Context The activation of C-H bonds is a fundamental process in synthetic organic chemistry, which enables their replacement by highly reactive functional…”
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Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal by Reis, Ian Felipe Sousa, Viana, Jailton Romão, de Oliveira Neto, João Gomes, Stoyanov, Stanislav R., de M. Carneiro, José Walkimar, Lage, Mateus Ribeiro, dos Santos, Adenilson Oliveira

“…Nonlinear optical materials have been investigated recently due to their potential technological applications in information storage and communications. In…”
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Synthetic enamine naphthoquinone derived from lawsone as cytotoxic agents assessed by in vitro and in silico evaluations by Lemos, Bárbara C., Westphal, Regina, Filho, Eclair Venturini, Fiorot, Rodolfo G., Carneiro, José Walkimar M., Gomes, Anne Caroline C., Guimarães, Celina J., de Oliveira, Fátima C.E., Costa, Pedro Mikael S., Pessoa, Claudia, Greco, Sandro J.

“…[Display omitted] •Ten enamine naphthoquinones were satisfactorily synthesized.•The antiproliferative activity were determined in four human cancer line…”
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Modeling, kinetic, and equilibrium characterization of paraquat adsorption onto polyurethane foam using the ion-pairing technique by Vinhal, Jonas O., Lage, Mateus R., Carneiro, José Walkimar M., Lima, Claudio F., Cassella, Ricardo J.

“…We studied the adsorption of paraquat onto polyurethane foam (PUF) when it was in a medium containing sodium dodecylsulfate (SDS). The adsorption efficiency…”
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Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study by Delarmelina, Maicon, Marelli, Enrico, de M. Carneiro, José Walkimar, Nolan, Steven P., Bühl, Michael

“…A new mechanism is proposed for the Ni‐catalyzed carboxylation of organoboronates with CO2. DFT investigations at the PBE0‐D3 level have shown that direct CO2…”
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Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: Kinetic, equilibrium and computational studies by Vinhal, Jonas O., Nege, Kassem K., Lage, Mateus R., de M. Carneiro, José Walkimar, Lima, Claudio F., Cassella, Ricardo J.

“…This work reports a study about the adsorption of the herbicides diquat and difenzoquat from aqueous medium employing polyurethane foam (PUF) as the adsorbent…”
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Insight into and Computational Studies of the Selective Synthesis of 6H‑Dibenzo[b,h]xanthenes by Carneiro, Paula F, Pinto, Maria do Carmo F. R, Marra, Roberta K. F, Campos, Vinícius R, Resende, Jackson Antônio L. C, Delarmelina, Maicon, Carneiro, José Walkimar M, Lima, Emerson S, da Silva, Fernando de C, Ferreira, Vitor F

“…Starting from 2-hydroxy-1,4-naphthoquinone (lawsone), we synthesized eight new 6H-dibenzo­[b,h]­xanthene derivatives selectively under solvent-free conditions…”
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Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts by de Albuquerque, Ana Carolina F., Corrêa, Guilherme S., Albuquerque, Gustavo T., Costa, Fabio Luiz P., Costa, Luciano T., Lage, Mateus R., de M. Carneiro, José Walkimar, dos S. Junior, Fernando Martins

“…Plants from the Garcinia genus have been used worldwide due to their therapeutic properties. Among the various metabolites isolated from this genus, 7- epi…”
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Study on the regioselectivity of the N-ethylation reaction of N -benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide by Batalha, Pedro N, Forezi, Luana da S M, Freitas, Maria Clara R, Tolentino, Nathalia M de C, Orestes, Ednilsom, Carneiro, José Walkimar de M, Boechat, Fernanda da C S, de Souza, Maria Cecília B V

“…4-Oxoquinolines are a class of organic substances of great importance in medicinal chemistry, due to their biological and synthetic versatility…”
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Unified Mechanistic Concept of Electrophilic Aromatic Nitration:  Convergence of Computational Results and Experimental Data by Esteves, Pierre M, de M. Carneiro, José Walkimar, Cardoso, Sheila P, Barbosa, André G. H, Laali, Kenneth K, Rasul, Golam, Prakash, G. K. Surya, Olah, George A

“…The mechanism of electrophilic aromatic nitration was revisited. Based on the available experimental data and new high-level quantum chemical calculations, a…”
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2,5-Diketopiperazines via Intramolecular N‑Alkylation of Ugi Adducts: A Contribution to the Synthesis, Density Functional Theory Study, X‑ray Characterization, and Potential Herbicide Application by Mendes, Lorena L, Varejão, Jodieh O. S, de Souza, José Antônio, Carneiro, José Walkimar de M, Valdo, Ana K. S. M, Martins, Felipe T, Ferreira, Bruno W, Barreto, Robert W, da Silva, Toshik I, Kohlhoff, Markus, Pilau, Eduardo J, V. Varejão, Eduardo V

“…To investigate the herbicidal potential of 2,5-diketopiperazines (2,5-DKPs), we applied a known protocol to produce a series of 2,5-DKPs through intramolecular…”
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Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory by Lage, Mateus R., Morbec, Juliana M., Santos, Marcelo H., de M. Carneiro, José Walkimar, Costa, Luciano T.

“…The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and tautomeric…”
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Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis by de S Vilhena, Felipe, de M Carneiro, José Walkimar

“…The structures and energies for the Huisgen 1,3-dipolar cycloaddition reactions of methyl and ethyl azides with some cyclooctynes and dibenzocyclooctynes were…”
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A quantum chemical and chemometric study of sesquiterpene lactones with cytotoxicity against tumor cells by Arantes, Francisco F. P., Barbosa, Luiz C. A., Maltha, Célia R. A., Demuner, Antônio J., Fidêncio, Paulo H., Carneiro, José Walkimar M.

“…The semi‐empirical molecular orbital method PM6 was employed to calculate a set of molecular descriptors of 20 sesquiterpene lactones (SQLs) with cytotoxicity…”
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Formation of Dimethyl Carbonate from CO2 and Methanol Catalyzed by Me2SnO: A Density Functional Theory Approach by de Andrade, Karine N, da Costa, Leonardo M, de M. Carneiro, José Walkimar

“…The conversion of CO2 into dimethyl carbonate (DMC) is an environmental and industrial appealing topic because it contributes to reduce the emissions of CO2…”
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A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands by Quattrociocchi, Daniel Garcez S., Meuser, Marcos Vinicius Monsores, Ferreira, Glaucio Braga, de M. Carneiro, José Walkimar, Stoyanov, Stanislav R., da Costa, Leonardo Moreira

“…Calcium complexes with bidentate carbonyl ligands are important in biological systems, medicine and industry, where the concentration of Ca 2+ is controlled…”
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QSAR modeling of photosynthesis-inhibiting nostoclide derivatives by Teixeira, Róbson Ricardo, Pinheiro, Patrícia F, Barbosa, Luiz Cláudio de Almeida, Carneiro, José Walkimar de M, Forlani, Giuseppe

“…BACKGROUND: A statistical model, built using the CODESSA software package, was developed to describe the relationship between the structure of nostoclide…”
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2H-1,2,3-Triazole-chalcones as novel cytotoxic agents against prostate cancer by Pinheiro, Sergio, Pessôa, Jaqueline C., Pinheiro, Erick M.C., Muri, Estela M.F., Filho, Eclair Venturini, Loureiro, Laiza B., Freitas, Maria Clara R., Silva Junior, Carlos M.D., Fiorot, Rodolfo G., Carneiro, José Walkimar M., Rotamiro, Karina M., Guimarães, Anderson R.A., Rocha-Brito, Karin J.P., Greco, Sandro J.

“…[Display omitted] Prostate cancer is an important cause of death in the male population and for which there is no satisfactory chemotherapy. Herein a new…”
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Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution by Moreira da Costa, Leonardo, Stoyanov, Stanislav R, Gusarov, Sergey, Seidl, Peter R, Walkimar de M. Carneiro, José, Kovalenko, Andriy

“…Density functional theory (DFT), Møller–Plesset second-order perturbation theory (MP2), and semiempirical methods are employed for the geometry optimization…”
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