Browsing by Author "Fuentealba Rosas, Patricio"

Now showing items 1-20 of 34

    • A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl ... 
      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, meta-substituted molecules, is studied within a density functional ...
    • 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 ... 
      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 ...
    • 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 α-spin and β-spin contributions has been performed. Methyl and ...
    • Basis set superposition error in atomic cluster calculations 
      Fuentealba Rosas, Patricio; Simón-Manso, 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- ...
    • 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 ...
    • Chemical bonding and reactivity: A local thermodynamic viewpoint 
      Chattaraj, Pratim K.; Chamorro, E.; Fuentealba Rosas, Patricio (Elsevier, 1999)
      The possibility of gaining insight into chemical bonding and reactivity through various local temperatures and associated entropy densities is explored. Comparisons of these quantities with other local reactivity descriptors ...
    • Chemical reactivity in the {N, NS, v(r)} space 
      Melin, Junia; Aparicio, F.; Galván, M.; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (2003)
      A reactivity picture developed within the spin-polarized density functional theory defined in the E{N, NS, v(r)} space is discussed. The reactivity model including changes in the total number of electrons N, the spin number ...
    • Comparison among four different ways to condense the Fukui function 
      Tiznado Vásquez, William; Chamorro, E.; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2005)
      Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui ...
    • Condensation of Frontier Molecular Orbital Fukui Functions 
      Bulat, Felipe A.; Chamorro, Eduardo; Fuentealba Rosas, Patricio; Toro Labbé, Alejandro (2004)
      A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...
    • Electron affinities of alkaline-earth-metal atoms 
      Fuentealba Rosas, Patricio; Savin, A.; Stoll, H.; Preuss, H. (1990)
      The negative ions of the alkaline-earth-metal atoms (Be to Ba) have been studied by means of a pseudopotential model together with configuration- interaction and multiconfiguration self-consistent-field techniques. Only ...
    • Electron localization in intramolecular proton transfer 
      Maulén Jara, Boris Eduardo (Universidad de Chile, 2019)
      The electron localization function (ELF) is a scalar field that accounts of the excess of electronic kinetic energy due to Pauli repulsion between electrons with the same spin. With this function, it is possible to divide ...
    • Electronic structure and bonding of the ground state of alkaline-earth-metal monoxides and carbides 
      Fuentealba Rosas, Patricio; Savin, A. (American Chemical Society, 2000)
      The electronic structure of the ground state of monoxides MO and carbides MC2 with M an alkaline-earthmetal atom (Be to Ba) has been investigated. Bond energies, vibrational frequencies, dipole moments and equilibrium bond ...
    • Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity 
      Pérez, Patricia; Simón-Manso, Y.; Aizman, Arie; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (2000)
      Electronic substituent effects may be rationalized in terms of Hammett- like linear relationships between global energy-dependent quantities and local electronic descriptors of reactivity. These linear relationships are ...
    • Estudio de las propiedades de los líquidos iónicos próticos utilizando dinámica molecular 
      Mella Orellana, Andy Alan (Universidad de Chile, 2017)
      En este trabajo se presenta un estudio teórico utilizando las herramientas que nos brinda la dinámica molecular clásica para el estudio de los PILs en particular, el nitrato de etlamonio (EAN) y el nitrato de propilamonio ...
    • Estudio teórico de Cu2O y CH3 NH3PbI3: estructura electrónica y alineamiento de bandas 
      Jiménez Meza, Karla Andrea (2018-12)
      The interface between cuprite (Cu2O) and perovskite MAPI (CH3NH3PbI3) was studied through density functional theory (DFT). The Cu2O was proposed as the hole transporting material in the perovskite solar cells, and in ...
    • Exchange energy functional from a Pauli correlationfactor model 
      Fuentealba Rosas, Patricio (1993)
      The spherical average of the Hartree-Fock second-order density matrix is approximated through an ansatz similar to that proposed by McWeeny for the exact second-order density matrix. This leads to the definition of a Pauli ...
    • Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships ... 
      Fuentealba Rosas, Patricio; Chamorro, E.; Cárdenas, C. (2007)
      The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship ...
    • Ground state properties of alkali and alkaline-earth hydrides 
      Fuentealba Rosas, Patricio; Reyes, O.; Stoll, H.; Preuss, H. (1987)
      The ground state potential energy curves of alkali (LiH to CsH) and alkaline-earth monohydrides (BeH to BaH) have been calculated. A pseudopotential formalism including a core-polarization potential has been used. For the ...
    • Heterometallic CuII/LnIII polymers active in the catalytic aerobic oxidation of cycloalkenes under solvent-free ... 
      Cancino, P.; Santibañez, L.; Fuentealba Rosas, Patricio; Olea, C.; Vega, Andrés; Spodine Spiridonova, Evgenia (Royal Society of Chemistry, 2018)
      © 2018 The Royal Society of Chemistry. Heterometallic 3d-4f inorganic polymers were prepared using 3,5 pyridinedicarboxylic acid (H2PDC), {[CuLn2(PDC)2(SO4)2(H2O)6]·H2O}n (Ln: SmIII, CuSmPDC, EuIII, CuEuPDC, GdIII, and ...