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

Get full text

Insights into the interactions of CO2 with amines: a DFT benchmark study by Orestes, Ednilsom, Ronconi, Célia Machado, Carneiro, José Walkimar de Mesquita

Get full text

Computational and Experimental Investigations of the Role of Water and Alcohols in the Desorption of Heterocyclic Aromatic Compounds from Kaolinite in Toluene by Lage, Mateus R, Dedzo, Gustave K, Stoyanov, Stanislav R, Huang, WenJuan, Gusarov, Sergey, Carneiro, José Walkimar de M, Detellier, Christian, Kovalenko, Andriy

Get full text

Mechanistic Insights into the Efficiency of Formaldehyde-Based Compounds and Glyoxal as H2S Scavengers by Leal, Caio A., Carneiro, José Walkimar de M., Fiorot, Rodolfo G.

Get full text

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

Get full text

DFT study of ethanol dehydration catalysed by hematite by Lopes, Juliana F, Silva, Juliana C. M, Cruz, Maurício T. M, Carneiro, José Walkimar de M, De Almeida, Wagner B

Get full text

The mechanism for H2S scavenging by 1,3,5-hexahydrotriazines explored by DFT by Fiorot, Rodolfo G., de M. Carneiro, José Walkimar

Get full text

Electrophilic Aromatic Nitration:  Understanding Its Mechanism and Substituent Effects by Queiroz, Jorge Freire de, Carneiro, José Walkimar de M, Sabino, Adão A, Sparrapan, Regina, Eberlin, Marcos N, Esteves, Pierre M

Get full text

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

Get full text

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

Get full text

Supramolecular assembly of (Z)-ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate, crystal structure, Hirshfeld surface analysis and DFT studies by Matos, Catiúcia R.M.O., Vitorino, Letícia S., de Oliveira, Pedro H.R., de Souza, Maria Cecília B.V., Cunha, Anna C., Boechat, Fernanda da C.S., Resende, Jackson A.L.C., Carneiro, José Walkimar de M., Ronconi, Célia M.

Get full text

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

Get full text

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.

Get full text

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.

Get full text

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.

Get full text

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

Get full text

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.

Get full text

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.

Get full text

Semisynthetic Phenol Derivatives Obtained from Natural Phenols: Antimicrobial Activity and Molecular Properties by Pinheiro, Patrícia Fontes, Menini, Luciana Alves Parreira, Bernardes, Patrícia Campos, Saraiva, Sérgio Henriques, Carneiro, José Walkimar Mesquita, Costa, Adilson Vidal, Arruda, Társila Rodrigues, Lage, Mateus Ribeiro, Gonçalves, Patrícia Martins, Bernardes, Carolina de Oliveira, Alvarenga, Elson Santiago, Menini, Luciano

Get full text

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

Get full text