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

Volltext

Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study von Delarmelina, Maicon, Marelli, Enrico, de M. Carneiro, José Walkimar, Nolan, Steven P., Bühl, Michael

Volltext

Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal von 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

Volltext

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... von Lessa, Milena D., Stoyanov, Stanislav R., de Carneiro, José Walkimar M., da Costa, Leonardo M.

Volltext

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 von Fogos, Wagner F., Lessa, Milena D., de Carvalho da Silva, Fernando, de Carneiro, José Walkimar M.

Volltext

Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: Kinetic, equilibrium and computational studies von Vinhal, Jonas O., Nege, Kassem K., Lage, Mateus R., de M. Carneiro, José Walkimar, Lima, Claudio F., Cassella, Ricardo J.

Volltext

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... von 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

Volltext

Unraveling the helianane family: a complementary quantum mechanical study von 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

Volltext

Study on the regioselectivity of the N-ethylation reaction of N -benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide von 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

Volltext

Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts von 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

Volltext

Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Soluti... von Moreira da Costa, Leonardo, Stoyanov, Stanislav R, Gusarov, Sergey, Seidl, Peter R, Walkimar de M. Carneiro, José, Kovalenko, Andriy

Volltext

Unified Mechanistic Concept of Electrophilic Aromatic Nitration:  Convergence of Computational Results and Experimental Data von 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

Volltext

Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory von Lage, Mateus R., Morbec, Juliana M., Santos, Marcelo H., de M. Carneiro, José Walkimar, Costa, Luciano T.

Volltext

Formation of Dimethyl Carbonate from CO2 and Methanol Catalyzed by Me2SnO: A Density Functional Theory Approach von de Andrade, Karine N, da Costa, Leonardo M, de M. Carneiro, José Walkimar

Volltext

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

Volltext

Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis von de S Vilhena, Felipe, de M Carneiro, José Walkimar

Volltext

A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands von Quattrociocchi, Daniel Garcez S., Meuser, Marcos Vinicius Monsores, Ferreira, Glaucio Braga, de M. Carneiro, José Walkimar, Stoyanov, Stanislav R., da Costa, Leonardo Moreira

Volltext

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

Volltext

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

Volltext

QSAR modeling of photosynthesis-inhibiting nostoclide derivatives von Teixeira, Róbson Ricardo, Pinheiro, Patrícia F, Barbosa, Luiz Cláudio de Almeida, Carneiro, José Walkimar de M, Forlani, Giuseppe

Volltext