Browsing by Author "2010491246"
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A Computationally Efficient and Reliable Bond Order Measure
Mera, Raúl; Mendizábal Emaldía, Fernando; Olea Azar, Claudio; Miranda Rojas, Sebastián; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 20110505)Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theory procedure and part of ... 
A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of metasubstituted molecules through reactivity and selectivity profiles
Gómez, Badhin; Chattaraj, Pratim K.; Chamorro, E.; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2002)The Claisen rearrangement of allyl phenyl ether, allyl phenylamine, and allyl phenyl thioether, together with the family of H, CH3, OCH3, Cl, F, and CN, metasubstituted molecules, is studied within a density functional ... 
A new isomer of C 20 and a way to a new C 240
Cárdenas, Carlos; Muñoz, Francisco; Muñoz, Macarena; Bernardin, Alejandro; Fuentealba Rosas, Patricio (2012)Here we show that the dynamic simulation of a molecular collision can give insight into new molecular species. In this way, a new stable isomer of C 20 (IV) has been found. It is planar with pentagonal form. This isomer ... 
A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 28)
Florez, Elizabeth; Fuentealba Rosas, Patricio (John Wiley and Sons Inc., 2009)A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Lin to Csn (n = 28) has been done. The geometries of some isomers of the neutral, positive, and negative ... 
A theoretical study on the reaction mechanism for the Bergman cyclization from the perspective of the electron localization function and catastrophe theory
Santos, Juan C.; Andres, Juan; Aizman, Arie; Fuentealba Rosas, Patricio; Polo, Victor (2005)The reaction mechanism associated with the Bergman cyclization of the (Z)hexa1,5diyne3ene to render pbenzyne has been analyzed by means of a combined use of the electron localization function (ELF) and the catastrophe ... 
Ab Initio Molecular Dynamics Simulations of Ti2 on C20 Collisions and C20Ti2 Configurations
Muñoz, Francisco; Cárdenas Valencia, Carlos; José, Rogan; Valdivia Hepp, Juan; Fuentealba Rosas, Patricio; Kiwi Tichauer, Miguel (ACS Publications, 20130228)The dynamics of the collision process of a titanium dimer against a C20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize ... 
Ab initio molecular dynamics simulations of Ti2 on C 20 collisions and C20Ti2 configurations
Muñoz, Francisco; Cardenas, Carlos; Rogan Castillo, José; Valdivia Hepp, Juan; Fuentealba Rosas, Patricio; Kiwi Tichauer, Miguel (2013)The dynamics of the collision process of a titanium dimer against a C 20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize ... 
Ab initio molecular dynamics study of small alkali metal clusters
Donoso, R.; Cárdenas, C.; Fuentealba Rosas, Patricio (2014)In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. It ... 
An aromaticity scale based on the topological analysis of the electron localization function including σ and π contributions
Santos, Juan C.; Andres, Juan; Aizman, Arie; Fuentealba Rosas, Patricio (2005)In this work, the average bifurcation value of the electron localization function (ELF) of both σ (ELFσ) and π (ELFπ) contributions was used to construct an aromaticity scale for chemical compounds. We have validated the ... 
An informationtheoretic resolution of the ambiguity in the local hardness
Heidar Zadeh, Farnaz; Fuentealba Rosas, Patricio; Cárdenas, Carlos; Ayers, Paul W. (2014)The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a welldefined approximate formula for the local hardness. A condensed ... 
Application of the electron localization function of radical systems
Melin, Junia; Fuentealba Rosas, Patricio (2003)An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its αspin and βspin contributions has been performed. Methyl and ... 
Aromaticity and electronic structure of silabenzenes. Possible existence of a new cluster Si6Li6
Santos Vargas, Juan; Fuentealba Rosas, Patricio (2007)The electronic structure and properties of a silabenzene series have been studied using a bifurcation analysis of the sigma and pi separated new electron localization functions, ELF. In all studied molecules a strong pi ... 
Article Previous Article Next Article Table of Contents Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters
Donoso Hederra, Rodrigo; Cárdenas, C.; Fuentealba Rosas, Patricio (American Chemical Society, 2014)In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. ... 
Assembling small silicon clusters using criteria of maximum matching of the Fukui functions
Osorio, Edison; Ferraro, Marta B.; Oña, Ofelia B.; Cárdenas, Carlos; Fuentealba Rosas, Patricio; Tiznado, William (2011)In this work, we present a methodology inspired by criteria of "maximum matching" between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the ... 
Atomic Charges and the Electrostatic Potential Are IllDefined in Degenerate Ground States
Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (American Chemical Society, 2013)A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is illdefined for degenerate ... 
Atomic correlation energy differences by means of a polarization potential
Fuentealba Rosas, Patricio; Stoll, Hermann; Savin, Andreas (1988)Correlation energy differences have been evaluated using an empirical polarization potential for the two, three, and fourelectron atom series. In contrast to localdensity approximations the Z dependency of the correlation ... 
Basis set superposition error in atomic cluster calculations
Fuentealba Rosas, Patricio; SimónManso, Y. (Elsevier, 1999)In this work, the basis set superposition error (BSSE) has been analyzed for the systems Cu2, Cu3, Cu6 and Cu13 as prototypes of metallic clusters. Various basis sets have been tested. In addition, pseudopotentials of 1 ... 
betaScission of thioimidoyl radicals (R1NCcenter dot=SR2): A theoretical scale of radical leaving group ability
Guerra, Doris; Fuentealba Rosas, Patricio; Aizman, Arie; Contreras Ramos, Renato (2007)A theoretical study of the betascission reactions for some thioimidoyl radicals (R1N=Ccenter dotSR2) using a recently introduced homofugality index, nu(center dot) is presented. This index, that was defined as a ... 
Big bang methodology applied to atomic clusters
Centeno, Jesus; Fuentealba Rosas, Patricio (2011)An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a threestep procedure; a ... 
Bonding analysis of hydrogenated lithium clusters using the electron localization function
Fuentealba Rosas, Patricio; Savin, A. (2001)The electron localization function (ELF) has been used to study the bonding characteristics of the hydrogenated lithium clusters. The analysis of the ELF clearly confirmed the hypothesis that each hydrogen atom added to ...