Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies by dos Santos, Thiago Custódio, Bourrelly, Sandrine, Llewellyn, Philip L, Carneiro, José Walkimar de M, Ronconi, Célia Machado

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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

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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

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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.

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

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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.

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Unraveling the helianane family: a complementary quantum mechanical study by 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

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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

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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 Herbic... 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

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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

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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 Soluti... by Moreira da Costa, Leonardo, Stoyanov, Stanislav R, Gusarov, Sergey, Seidl, Peter R, Walkimar de M. Carneiro, José, Kovalenko, Andriy

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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

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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.

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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

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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

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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

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Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol by Furtado, Isabelle O., dos Santos, Thiago C., Vasconcelos, Larissa F., Costa, Luciano T., Fiorot, Rodolfo G., Ronconi, Célia M., Carneiro, José Walkimar de M.

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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

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Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds by Delarmelina, Maicon, Carneiro, José Walkimar de M., Catlow, C. Richard A., Bühl, Michael

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Hetero-Diels-Alder Reactions of Quinone Methides: The Origin of the α-Regioselectivity of 3-Methylene-1,2,4-naphthotriones by Delarmelina, Maicon, Ferreira, Sabrina B, da Silva, Fernando de C, Ferreira, Vitor F, Carneiro, José Walkimar de M

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