Browsing by Author "201-0491246"
Now showing items 21-40 of 89
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Stoll, Hermann; Fuentealba Rosas, Patricio; Szentpály, László von (AIP Publishing, 2013)
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Chamorro, Eduardo; Duque, M.; Cárdenas Valencia, Carlos; Santos, J. C.; Tiznado Vásquez, William; Fuentealba Rosas, Patricio (INDIAN ACADEMY SCIENCES, 2005-09)Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is ...
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Jaramillo, Paula; Domingo, Luis R.; Contreras Ramos, Renato; Tiznado Vásquez, William; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 2006-07-06)This work deals with exploring some empirical scales of nucleophilicity. We have started evaluating the experimental indices of nucleophilicity proposed by Legon and Millen on the basis of the measure of the force constants ...
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Fuentealba Rosas, Patricio; David, Jorge; Guerra, Doris (2010)The Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical framework for many empirical chemical concepts. In this work, the relation of some of the proposed indexes ...
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Florez, Elizabeth; Mondragón, Fanor; Truong, Thanh N.; Fuentealba Rosas, Patricio (2007)Electronic structure and chemical reactivity of Cun clusters (n = 1-4) supported on a regular site (O5c) and on an oxygen vacancy (Fs and Fs+) of the MgO (1 0 0) surface were investigated using density functional theory. ...
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Ayers, Paul W.; Fuentealba Rosas, Patricio (2009)In a recent series of papers, Higuchi and Higuchi defined an extended constrained-search procedure by extending the Levy constrained search by adding additional constraints. As shown here, this procedure can be equivalently ...
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Florez, Elizabeth; Mondragón, Fanor; Fuentealba Rosas, Patricio (American Chemical Society, 2006)The geometry, electronic properties, and active sites of copper clusters doped with Ni or Pd atoms, Cun-1M (n = 2-6; M = Ni, Pd) have been investigated using first-principles methods. Planar structures are energetically ...
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Florez, Elizabeth; Mondragón, Fanor; Fuentealba Rosas, Patricio; Illas, Francesc (2008)The interaction of first-row transition-metal atoms with low-coordinated oxygen atoms and oxygen vacancies of the MgO surface at low coverage has been studied systematically using an embedded-cluster model approach and ...
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Effect of Unsaturation on the Absorption of Ethane and Ethylene in Imidazolium-Based Ionic Liquids Moura, Leila; Mishra, Manas; Bernales, Varinia; Fuentealba Rosas, Patricio; Padua, Agilio A.H.; Santini, Catherine C.; Costa Gomes, Margarida F. (2013)The influence of the presence of imidazolium side chain unsaturation on the solubility of ethane and ethylene was studied in three ionic liquids: 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide-saturated ...
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Fuentealba Rosas, Patricio; Savin, Andreas; Stoll, Hermann; Preuss, Heinzwerner (1989)Various correlation energy density functionals have been used to evaluate the electron affinities of the alkaline-earth atoms. A related approach based on polarization potentials was also tested. The results give evidence ...
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Fuentealba Rosas, Patricio; Santos, Juan C. (2011)The Electron Localization Function (ELF) has played in the last time an important role in understanding the special characteristics of the chemical bond. The chemical interpretation of the ELF as an indicator of the regions ...
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Fuentealba Rosas, Patricio; Padilla-Campos, Luis (2005)The electronic structure and geometry of clusters of the type Li nCum, LinCum+1 (n, m ≤ 4), Lin, and Cun (n ≤ 8) were theoretically investigated using density functional methods. The LinCum bimetallic system is important ...
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Robles Navarro, Andrés; Fuentealba Rosas, Patricio; Muñoz Sáez, Francisco; Cárdenas Valencia, Carlos (Wiley, 2020)Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
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Centeno, Jesús; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2009)A detailed numerical study of several isomers of the Li10 cluster has been done. The analysis of the electronic localization function and the analysis of energy diagrams revealed the existence of one cluster with an inner ...
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Castro, Enrique A.; Campodónico, Paola R.; Contreras Ramos, Renato; Fuentealba Rosas, Patricio; Santos, José G.; Leis, J. Ramón; García Río, Luis; Sáez, José A.; Domingo, Luis R. (PERGAMON-ELSEVIER SCIENCE LTD, 2006-03-13)The reactions of quinuclidines with phenyl, 4-methylphenyl, and 4-chlorophenyl 2,4-dinitrophenyl carbonates are kinetically evaluated in aqueous solution. The Bronsted-type plots (log k(N) vs pK(a) of quinuclidinium ions) ...
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Mejía, Sol M.; Orrego, Juan F.; Espinal, Juan F.; Fuentealba Rosas, Patricio; Mondragón, Fanor (2011)A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...
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Donoso, Roberto; Rossler, Jaime; Llano Gil, Sandra; Fuentealba Rosas, Patricio; Cárdenas, Carlos (2016)In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li-10 and Li-8 clusters. The ...
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Guerra, Doris; Contreras Ramos, Renato; Pérez López, Patricia; Fuentealba Rosas, Patricio (ELSEVIER, 2006-02-15)In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, ...
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Fuentealba Rosas, Patricio; Parr, Robert G. (1991)Several third derivatives of the ground-state electronic energy E with respect to the electron number N and/or the external potential υ, as defined in density-functional theory, are studied. These include the first derivatives ...
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Guerra, Doris; Castillo, Raquel; Andrés, Juan; Fuentealba Rosas, Patricio; Aizman, Arie; Contreras Ramos, Renato (ELSEVIER, 2006-06-24)We propose and test a new reactivity index tentatively called homofugality, to quantitatively rank the leaving group ability of radical fragments present in homolytic substitution reactions. The model is validated for a ...