Zobrazeno 1 - 10
of 69
pro vyhledávání: '"Luis Enrique Sansores"'
Autor:
Roxana Mitzayé del Castillo, Roberto Salcedo, Ana Martínez, Estrella Ramos, Luis Enrique Sansores
Publikováno v:
Molecules, Vol 24, Iss 4, p 771 (2019)
We use molecular mechanics and DFT calculations to analyze the particular electronic behavior of a giant nanoball. This nanoball is a self-assembled M12L24 nanoball; with M equal to Pd+2; Cr; and Mo. These systems present an extraordinarily large cav
Externí odkaz:
https://doaj.org/article/adf7451f76de41e286e64dc59800e1e3
Autor:
S. E. Pérez-Figueroa, Jorge Gutiérrez-Flores, Ana Martínez, Luis Enrique Sansores, Estrella Ramos, Roxana M. del Castillo
Publikováno v:
Structural Chemistry. 32:775-785
Supramolecular coordination complexes have become of great interest due to their broad spectrum of applicability, mainly in the area of biomedicine. Understanding the role played by the metal center and the weak interactions in the formation and stab
Autor:
Fernando Buendía, Luis Enrique Sansores, Alan Miralrio, Marcela R. Beltrán, Christian A. Celaya, Minh Tho Nguyen, Lauro Oliver Paz-Borbón
Publikováno v:
Physical Chemistry Chemical Physics. 22:8077-8087
A genetic search algorithm in conjunction with density functional theory calculations was used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate the capacity of its isomers to form endohedrally doped cages with two
Publikováno v:
Applied Surface Science. 598:153771
Publikováno v:
Advanced Theory and Simulations. 5:2200354
Publikováno v:
Computational and Theoretical Chemistry. 1152:7-19
Quasi-fullerenes ( C n - q , where q stands for quasi) are novel molecules that exhibit geometries such as carbon cages with interesting electronic structure properties due to the diversity on the shape of the rings in their structure. In this work,
Publikováno v:
Fuel. 235:384-395
In this theoretical work, we present the results from Density Functional Theory (DFT) calculations on novel systems formed by graphyne-γ (GY-γ) with defects, and Nitrogen-doped graphyne (GYN) systems. Systems with vacancy defects present a widening
Publikováno v:
The Journal of Physical Chemistry C. 123:1429-1443
In recent years, endohedral metallofullerenes involving the C50 cages have been observed experimentally to encapsulate several metal atoms. This is the last step in a bottom-up growing mechanism to produce the most commonly observed large metallofull
Publikováno v:
ChemistrySelect. 3:6791-6801
Publikováno v:
Physical Chemistry Chemical Physics. 20:26325-26332
The isolated-pentagon-rule (IPR) is a prime determinant of fullerene stabilization accounting for the difficult isolation of hollow Cn (n < 60) species. In this connection, the isolation and structural characterization of D5h-C50Cl10 as an IPR-violat