3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes von DA COSTA, Leonardo M, HAYAKI, Seigo, SEIDL, Peter R, KOVALENKO, Andriy, STOYANOV, Stanislav R, GUSAROV, Sergey, XIAOLI TAN, GRAY, Murray R, STRYKER, Jeffrey M, TYKWINSKI, Rik, CARNEIRO, J. Walkimar de M, SATO, Hirofumi

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Density Functional Theory Investigation of the Contributions of π–π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds von da Costa, Leonardo M, Stoyanov, Stanislav R, Gusarov, Sergey, Tan, Xiaoli, Gray, Murray R, Stryker, Jeffrey M, Tykwinski, Rik, de M. Carneiro, J. Walkimar, Seidl, Peter R, Kovalenko, Andriy

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Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis von da Costa, Leonardo M., Amorim, Rosana Marques, de Macedo Cruz, Maurício Tavares, de M. Carneiro, J. Walkimar

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Interpretation of Conformational Effects on 2-endo-Norborneol by Natural Chemical Shielding Analysis von SEIDL, Peter R., CARNEIRO, J. Walkimar de M., TOSTES, J. Glauco R., KOCH, Andreas, KLEINPETER, Erich

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Novel 2-(R-phenyl)amino-3-(2-methylpropenyl)-[1,4]-naphthoquinones: synthesis, characterization, electrochemical behavior and antitumor activity von Casellato, Annelise, Neves, Amanda P., Carneiro, J. Walkimar de M., Vargas, Maria D., Visentin, Lorenzo do C., Magalhães, Alviclér, Câmara, Celso A., Pessoa, Claudia, Costa-Lotufo, Letícia V., Marinho Filho, José D. B., Moraes, Manoel O. de

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Theoretical studies of the tautomerism in 3-(2-R-Phenylhydrazono)-naphthalene- 1,2,4-triones: synthesis of copper(II) complexes and studies of antibacterial and antitumor activitie... von Francisco, Acácio I., Vargas, Maria D., Fragoso, Thaís P., Carneiro, J. Walkimar de M., Casellato, Annelise, Silva, Fernando de C. da, Ferreira, Vitor F., Barbosa, Jussara P., Pessoa, Claudia, Costa-Lotufo, Letícia V., Marinho Filho, José D. B., Moraes, Manoel O. de, Mangrich, Antonio S.

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Interpretation of Conformational Effects on 2-e ndo-Norborneol by Natural Chemical Shielding Analysis von Seidl, Peter R, Carneiro, J. Walkimar de M, Tostes, J. Glauco R, Koch, Andreas, Kleinpeter, Erich

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General method for the high yield preparation of 2-(4-X-phenylene)amine-1,4-naphthoquinones (X=ferrocenyl, OMe, Me, I, Cl, and NO2) from 2-methoxy-1,4-naphthoquinone and investigat... von Francisco, Acácio I., Vargas, Maria D., Carneiro, J. Walkimar de M., Lanznaster, Maurício, Torres, José C., Camara, Celso A., Pinto, Angelo C.

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General method for the high yield preparation of 2-(4-X-phenylene)amine-1,4-naphthoquinones (X = ferrocenyl, OMe, Me, I, Cl, and NO 2) from 2-methoxy-1,4-naphthoquinone and investi... von Francisco, Acácio I., Vargas, Maria D., Carneiro, J. Walkimar de M., Lanznaster, Maurício, Torres, José C., Camara, Celso A., Pinto, Angelo C.

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Density Functional Theory Investigation of the Contributions of π—π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds von DA COST, Leonardo M, STOYANOV, Stanislav R, GUSAROV, Sergey, XIAOLI TAN, GRAY, Murray R, STRYKER, Jeffi-Ey M, TYKWINSKI, Rik, CARNEIRO, J. Walkimar de M, SEIDL, Peter R, KOVALENKO, Andriy

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DOES CH5+ PREFER A C2V RATHER THAN A CS STRUCTURE von SCHLEYER, PV, CARNEIRO, JWD

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Structure of the 2-butyl cation. H-bridged or methyl bridged ? von WALKIMAR DE M. CARNEIRO, J, RAGUE SCHLEYER, P

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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.

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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... 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

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Synthetic enamine naphthoquinone derived from lawsone as cytotoxic agents assessed by in vitro and in silico evaluations von 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.

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Dielectric behavior of water in [bmim] [Tf2N] room-temperature ionic liquid: molecular dynamic study von Fuentes-Azcatl, Raúl, Araujo, Gabriel J. C., Lourenço, Tuanan C., Costa, Cauê T. O. G., Carneiro, José Walkimar de M., Costa, Luciano T.

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Conformational effects on NMR chemical shifts of half-cage alcohols calculated by GIAO-DFT von Seidl, Peter R., Walkimar de M. Carneiro, J., Glauco R. Tostes, J., Dias, Jacques F., Pinto, Paulo S.S., Costa, Valentim E.U., Taft, Carlton A.

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Steric and electronic contributions to conformational effects on chemical shifts of acyclic alcohols von Tostes, J.Glauco R., Dias, Jacques F., Seidl, Peter R., Carneiro, J.Walkimar de M., Taft, Carlton

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CO2 and H-2 adsorption on 3D nitrogen-doped porous graphene: Experimental and theoretical studies von dos Santos, Thiago C., Mancera, Rafael C., Rocha, Marcus V. J., da Silva, Aline F. M., Furtado, Isabelle O., Barreto, Jade, Stavale, Fernando, Archanjo, Braulio S., Carneiro, Jose Walkimar de M., Costa, Luciano T., Ronconi, Celia M.

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The effect of 2- exo and endo substituents on the geometry of norbornane von de M. Carneiro, J.Walkimar, Seidl, Peter Rudolf, Tostes, José Glauco R., Taft, C.A.

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