Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies
dos Santos, Thiago Custódio, Bourrelly, Sandrine, Llewellyn, Philip L, Carneiro, José Walkimar de M, Ronconi, Célia Machado
Published in Physical chemistry chemical physics : PCCP (28.04.2015)
Published in Physical chemistry chemical physics : PCCP (28.04.2015)
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Journal Article
Study on the regioselectivity of the N-ethylation reaction of N -benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
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
Published in Beilstein journal of organic chemistry (12.02.2019)
Published in Beilstein journal of organic chemistry (12.02.2019)
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Journal Article
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
Lessa, Milena D., Stoyanov, Stanislav R., de Carneiro, José Walkimar M., da Costa, Leonardo M.
Published in Journal of molecular modeling (01.05.2024)
Published in Journal of molecular modeling (01.05.2024)
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Journal Article
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
Fogos, Wagner F., Lessa, Milena D., de Carvalho da Silva, Fernando, de Carneiro, José Walkimar M.
Published in Journal of molecular modeling (01.06.2024)
Published in Journal of molecular modeling (01.06.2024)
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Journal Article
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal
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
Published in Journal of molecular modeling (01.08.2022)
Published in Journal of molecular modeling (01.08.2022)
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Journal Article
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
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
Published in Journal of agricultural and food chemistry (16.02.2022)
Published in Journal of agricultural and food chemistry (16.02.2022)
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Journal Article
Unraveling the helianane family: a complementary quantum mechanical study
Martorano, Lucas H, Valverde, Alessandra L, Ribeiro, Carlos Magno R, de Albuquerque, Ana Carolina F, Carneiro, José Walkimar de M, Fiorot, Rodolfo G, dos Santos Junior, Fernando
Published in New journal of chemistry (21.05.2020)
Published in New journal of chemistry (21.05.2020)
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Journal Article
Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: Kinetic, equilibrium and computational studies
Vinhal, Jonas O., Nege, Kassem K., Lage, Mateus R., de M. Carneiro, José Walkimar, Lima, Claudio F., Cassella, Ricardo J.
Published in Ecotoxicology and environmental safety (01.11.2017)
Published in Ecotoxicology and environmental safety (01.11.2017)
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Journal Article
Unified Mechanistic Concept of Electrophilic Aromatic Nitration: Convergence of Computational Results and Experimental Data
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
Published in Journal of the American Chemical Society (23.04.2003)
Published in Journal of the American Chemical Society (23.04.2003)
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Journal Article
Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts
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
Published in Journal of molecular modeling (01.08.2022)
Published in Journal of molecular modeling (01.08.2022)
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Journal Article
Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory
Lage, Mateus R., Morbec, Juliana M., Santos, Marcelo H., de M. Carneiro, José Walkimar, Costa, Luciano T.
Published in Journal of molecular modeling (01.04.2017)
Published in Journal of molecular modeling (01.04.2017)
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Journal Article
A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands
Quattrociocchi, Daniel Garcez S., Meuser, Marcos Vinicius Monsores, Ferreira, Glaucio Braga, de M. Carneiro, José Walkimar, Stoyanov, Stanislav R., da Costa, Leonardo Moreira
Published in Journal of molecular modeling (01.02.2017)
Published in Journal of molecular modeling (01.02.2017)
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Journal Article
Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution
Moreira da Costa, Leonardo, Stoyanov, Stanislav R, Gusarov, Sergey, Seidl, Peter R, Walkimar de M. Carneiro, José, Kovalenko, Andriy
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.02.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.02.2014)
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Journal Article
Formation of Dimethyl Carbonate from CO2 and Methanol Catalyzed by Me2SnO: A Density Functional Theory Approach
de Andrade, Karine N, da Costa, Leonardo M, de M. Carneiro, José Walkimar
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.04.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.04.2021)
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Journal Article
Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol
Furtado, Isabelle O., dos Santos, Thiago C., Vasconcelos, Larissa F., Costa, Luciano T., Fiorot, Rodolfo G., Ronconi, Célia M., Carneiro, José Walkimar de M.
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.03.2021)
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.03.2021)
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Journal Article
Density Functional Theory Study of the Adsorption of Formaldehyde on Pd4 and on Pd4/γ-Al2O3 Clusters
Carneiro, José Walkimar de M, Cruz, Maurício T. de M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
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Journal Article