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Higher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopusExploring the Non-Covalent Bonding in Water Clusters
ArticleAbstract: QTAIM and source function analysis were used to explore the non-covalent bonding in twelve differentPalabras claves:Hydrogen bonds, non-covalent interactions, QTAIM, source functionAutores:Alí-Torres J., Almeida R., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis RinconFuentes:googlescopusGeneralized molecular descriptors derived from event-based discrete derivative
ReviewAbstract: In the present study, a generalized approach for molecular structure characterization is introduced,Palabras claves:Atom-based derivative index, Discrete derivative, DIVATI, Event criterion, Fingerprint, Frequency matrix, PCa, QSAR/QSPR, ToMoCoMD-CARDDAutores:Cabrera R.M., César H. Zambrano, Fernando Javier Torres, Giménez F.P., López Y.M., Maykel Cruz-Monteagudo, Oscar Martínez Santiago, Stephen Jones Barigye, Thu H.L.T., Torrens F., Yaber-Goenag I., Yovani Marrero-PonceFuentes:googlescopusDehydrochlorination of PCDDs on SWCN-Supported Ni<inf>10</inf> and Ni<inf>13</inf> Clusters, a DFT Study
ArticleAbstract: Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity forPalabras claves:clusters, dehydrochlorination, DFT, dibenzo-p-dioxins, nanotubes, nickelAutores:Arianna Jimbo, César H. Zambrano, Martha Porras, Silvia González PérezFuentes:scopusAryl imido complexes of the group 4 metals: Structural aspects and mechanistic study of formation
ArticleAbstract: The addition of aniline (PhNH2 ≥ 2 equivalents) to the organometallic compounds [Ti(OC6H3Pri2-2,6)2(Palabras claves:Autores:César H. Zambrano, Fanwick P.E., Hill J.E., Profilet R.D., Rothwell I.P.Fuentes:scopusCrystal structure of 2, 8, 14, 20-tert-butylpyrogallol[4]arene
ArticleAbstract: The aromatic derivative 2, 8, 14, 20-tert-butylpyrogallol[4]arene was synthesized by the acid catalyPalabras claves:Crown conformation, Crystal structure, tert-butyl, Pyrogallol[4]areneAutores:César H. Zambrano, Dueno E.E., Hunter A.D., Ray T.A., Salvatore R.N., Zeller M.Fuentes:scopusCrystal structure of 2,8,14,20-tetranaphthylpyrogallol[4]arene
ArticleAbstract: The aromatic derivative 2,8,14,20-tetranaphthylpyrogallol[4]arene was synthesized by the acid catalyPalabras claves:Chair conformation, Crystal structure, Naphthyl, Pyrogallol[4]areneAutores:César H. Zambrano, Dueno E.E., Kass J.P., Ke Y., Zhou H.C.Fuentes:scopus2,2,3,3′-Tetraphenyl-7,7′-biquinoxaline
ArticleAbstract: In the crystal structure of the title compound, C40H26N4, mol-ecules reside on crystallographic centPalabras claves:Autores:César H. Zambrano, Dueno E.E., Gibson R.J.P., Pike R., Salvatore R.N.Fuentes:scopus2,2′,3,3′-Tetramethyl-6,6′-biquinoxaline
ArticleAbstract: The molecule of the title compound, C 20H 18N 4, has twofold rotational symmetry. Each aromatic ringPalabras claves:Autores:César H. Zambrano, Dueno E.E., Gibson R.J.P., Kass J.P., Pike R., Salvatore R.N.Fuentes:scopus2,8,14,20-Tetra-kis(4-hydroxy-phen-yl)-pyrogallol[4]arene dimethyl-formamide hexa-solvate
ArticleAbstract: The title compound, C52H40O16·6C3H7NO, is shown to adopt a macrocyclic chair conformation. The asymmPalabras claves:Autores:César H. Zambrano, Dueno E.E., Hunter A.D., Ray T.A., Salvatore R.N., Zeller M.Fuentes:scopus