Search Results - "Zambrano, Cesar"

Dehydrochlorination of PCDDs on SWCN-Supported Ni10 and Ni13 Clusters, a DFT Study by González, Silvia, Porras, Martha, Jimbo, Arianna, Zambrano, Cesar H.

“…Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity for animals and, particularly, for humans. Given that the most…”
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Exploring the Non-Covalent Bonding in Water Clusters by Seijas, Luis E, Zambrano, Cesar H, Almeida, Rafael, Alí-Torres, Jorge, Rincón, Luis, Torres, Fernando Javier

“…QTAIM and source function analysis were used to explore the non-covalent bonding in twelve different water clusters (H O) obtained by considering = 2-7 and…”
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The closed-edge structure of graphite and the effect of electrostatic charging by Posligua, Victor, Bustamante, Joana, Zambrano, Cesar H, Harris, Peter J. F, Grau-Crespo, Ricardo

“…The properties of graphite, and of few-layer graphene, can be strongly influenced by the edge structure of the graphene planes, but there is still much that we…”
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A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime by Seijas, Luis E., Zambrano, Cesar H., Rodríguez, Vladimir, Alí-Torres, Jorge, Rincón, Luis, Torres, F. Javier

“…The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzimidazole-bis(dimethylglyoximate)cobalt(II) (CoIICbx) was…”
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KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems by Bedoya, Valeria, Rodríguez, Vladimir, Rincón, Luis, Zambrano, Cesar, Seijas, Luis, Torres, F. Javier

“…Context The electron localization is a concept that allows scientists to better understand the physical and chemical properties of electronic systems. It is…”
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A valence bond perspective of the reaction force formalism by Rincon, Luis, Torres, F. Javier, Mora, Jose R., Zambrano, Cesar H., Rodriguez, Vladimir

“…The reaction force formalism represents a convenient approach to analyze the course of a reaction step. From this analysis, the reaction path can be separated…”
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Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study by Cuesta, Sebastián A., Mora, José R., Zambrano, Cesar H., Torres, F. Javier, Rincón, Luis

“…The nucleophilic attack step of the hydrolysis reaction mechanism of the glycine-glycine peptide bond mediated by the enzymatic action of various proteases was…”
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Stability of “No-Pair Ferromagnetic” Lithium Clusters by Rincon, Luis, Torres, F. Javier, Zambrano, Cesar H, Becerra, Marcos, Burgos, Jose Luis, Almeida, Rafael, Liu, Shubin

“…High-spin lithium clusters, n+1Li n (n = 2–21), have been systematically studied by using density functional theory. Although these high-spin clusters have no…”
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Theoretical Description of R–X⋯NH3 Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion by Zurita, Juan, Rodriguez, Vladimir, Zambrano, Cesar, Mora, Jose Ramón, Rincón, Luis, Torres, F. Javier

“…In the present work, a number of R–X⋯NH3 (X = Cl, Br, and I) halogen bonded systems were theoretical studied by means of DFT calculations performed at the…”
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Unveiling the structure‐reactivity relationship involved in the reaction mechanism of the HCl‐catalyzed alkyl t‐butyl ethers thermal decomposition. A computational study by Cuesta, Sebastián A., Mora, José R., Meneses, Lorena M., Márquez, Edgar A., Flores‐Morales, Virginia, Rincón, Luis, Torres, Fernando J., Zambrano, Cesar H.

“…The gas‐phase thermal decomposition of a series of alkyl t‐butyl ethers catalyzed by hydrogen chloride is theoretically studied at the…”
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When global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler? by Martínez-López, Yoan, Marrero-Ponce, Yovani, Barigye, Stephen J., Teran, Enrique, Martínez-Santiago, Oscar, Zambrano, Cesar H., Torres, F. Javier

“…In this report, we introduce a set of aggregation operators (AOs) to calculate global and local (group and atom type) molecular descriptors (MDs) as a…”
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Complex Networks Analyses of Antibiofilm Peptides: An Emerging Tool for Next-Generation Antimicrobials' Discovery by Agüero-Chapin, Guillermin, Antunes, Agostinho, Mora, José R, Pérez, Noel, Contreras-Torres, Ernesto, Valdes-Martini, José R, Martinez-Rios, Felix, Zambrano, Cesar H, Marrero-Ponce, Yovani

“…Microbial biofilms cause several environmental and industrial issues, even affecting human health. Although they have long represented a threat due to their…”
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Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative by Martínez-Santiago, Oscar, Cabrera, Reisel Millán, Marrero-Ponce, Yovani, Barigye, Stephen J, Le-Thi-Thu, Huong, Torres, F Javier, Zambrano, Cesar H, Yaber-Goenaga, Ivan, Cruz-Monteagudo, Maykel, López, Yoan Martínez, Giménez, Facundo Pérez, Torrens, Francisco

“…In the present study, a generalized approach for molecular structure characterization is introduced, based on the relation frequency matrix (F) representation…”
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Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis by Mora, Jose R., Rincón, Luis, Javier Torres, F., Zambrano, Cesar H., Muñoz, Carlos

“…In the present work, the pyrolysis reaction mechanism of both furfuryl benzoate and furfuryl acetate was evaluated at the M06/6‐311++g(d,p) level. The uncommon…”
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Higher-Order and Mixed Discrete Derivatives such as a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors by Martínez-Santiago, Oscar, Marrero-Ponce, Yovani, Vivas-Reyes, Ricardo, Ugarriza, Mauricio E O, Hurtado-Rodríguez, Elízabeth, Martínez-López, Yoan, Torres, F Javier, Zambrano, Cesar H, Pham-The, Hai

“…Recently, some authors have defined new molecular descriptors (MDs) based on the use of the Graph Discrete Derivative, known as Graph Derivative Indices (GDI)…”
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Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms by Martínez-Santiago, Oscar, Marrero-Ponce, Yovani, Barigye, Stephen J, Le Thi Thu, Huong, Torres, F Javier, Zambrano, Cesar H, Muñiz Olite, Jorge L, Cruz-Monteagudo, Maykel, Vivas-Reyes, Ricardo, Vázquez Infante, Liliana, Artiles Martínez, Luis M

“…This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic…”
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Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime by Terán, Julio E., Zambrano, Cesar H., Mora, Jose R., Rincón, L., Torres, F. J.

“…Theoretical calculations focusing on the cleavage of the C–X bond in methyl halides (CH 3 X; X = Cl, Br, I) as mediated by Co I -based systems have been…”
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A theoretical study of the conformational preference of alkyl- and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers by Manzano, Sebastián, Zambrano, Cesar H., Mendez, Miguel Angel, Dueno, Eric E., Cazar, Robert A., Torres, F. Javier

“…We report a theoretical study of the structural and electronic properties of the rccc and rctt conformers of several pyrogallol[4]arenes, R-Pyg[4]arenes (i.e…”
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Bioremediation of polluted soils with pesticides using microorganisms - situation in Colombia by Zambrano-Gary, Cesar C., Kirichuk, Anatoly A.

“…The analysis of the scientific literature on the subject of bioremediation in Latin America countries shows that due to the excessive and uncontrolled use of…”
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Biosafety evaluation for some remediants and their effectiveness in detoxication peaty soils with heavy metals by Zambrano-Gary, Cesar C., Sergeeva, Yuliy D., Terekhova, Vera A., Kirichuk, Anatoly A.

“…Contamination soils with heavy metals is a problem with high interest, because contamination with heavy metals affect food chains and human health by intake…”
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