Browsing by Author "Fuentealba Rosas, Patricio"

Now showing items 21-34 of 34

    • Interaction of Nitroxide Radicals with an Au8 Nanostructure: Theoretical and Calorimetric Studies 
      Aliaga, Carolina; Fuentealba Rosas, Patricio; Muñoz Sáez, Francisco; Pastenes, Camila; Rezende, Marcos C.; Spodine Spiridonova, Evgenia; Cárdenas Valencia, Carlos (American Chemical Society, 2019)
      Nitroxide radicals, adhered to gold nanoparticles, have found novel applications such as cancer treatment, neuroprotection after cerebral injury, radiotherapy, and as drug-delivering agents. The details of the nature of ...
    • Magnetic behaviour of bimetallic layered phases M′0.2Mn0.8PS3·0.25 H2O (M′ = ZnII, CuII, NiII, CoII) 
      Fuentealba Rosas, Patricio; Cortés, C.; Manzur Saffie, Jorge; Paredes García, Verónica; Venegas Yazigi, Diego; Silva, I. D.; De Santana, R.; Magon, Claudio; Spodine Spiridonova, Evgenia (Royal Society of Chemistry, 2017)
      In this work the magnetic properties of bimetallic phases M'0.2Mn0.8PS3 center dot 0.25H(2)O (M' = Co-II, Ni-II, Cu-II or Zn-II) have been explored and compared with those of the pristine phase MnPS3. Magnetic susceptibility, ...
    • Molecular electronic excitations and the minimum polarizability principle 
      Fuentealba Rosas, Patricio; Simón-Manso, Y.; Chattaraj, Pratim K. (American Chemical Society, 2000)
      The validity of the minimum polarizability principle upon electronic excitation is studied as a companion principle of that obtained by Chattaraj and Poddar in the case of the maximum hardness principle. Twelve diatomic ...
    • On the density functional relationship between static dipole polarizability and global softness 
      Simón Manso, Y.; Fuentealba Rosas, Patricio (American Chemical Society, 1998)
      The relationship between global softness and static dipole polarizability is explored from the analogy of the spherical averages defined within density functional theory. A cubic relationship is obtained that is consistent ...
    • On the location of the electron lone pair of XeF6 and related molecules 
      Simón-Manso, Y.; Fuentealba Rosas, Patricio (Elsevier, 2003)
      Theoretical results based on the use of the electron localization function confirmed, for the first time, the predictions of the valence shell electron pair repulsion model about the electron lone pair on the XeF6 and ...
    • On the principle of spin potential equalization 
      Guerra, D.; Contreras Ramos, Renato; Cedillo, Andrés; Aizman, Arie; Fuentealba Rosas, Patricio (2009)
      In analogy with Sanderson's electronegativity equalization principle, it is possible to postulate a principle of spin potential equalization in the E[Nα, Nβ] representation of the spin polarized density functional theory, ...
    • On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters 
      Bazterra, Victor E.; Caputo, María C.; Ferraro, Marta B.; Fuentealba Rosas, Patricio (2002)
      The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference ...
    • Proposal of a simple and effective local reactivity descriptor through a topological analysis of an ... 
      Pino Ríos, Ricardo; Yáñez, Osvaldo; Inostroza, Diego; Ruiz, Lina; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Tiznado, William (Wiley, 2017)
      The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
    • Scrutiny of the HSAB principle in some representative acid-base reactions 
      Chattaraj, Pratim K.; Gómez, Badhin; Chamorro, E.; Santos, J.; Fuentealba Rosas, Patricio (American Chemical Society, 2001)
      A thorough quantitative analysis of the HSAB principle is performed. Complex formation reactions of a typical soft acid, Ag+, and typical hard acid, HF, with the bases XH3 (X = N, P, As) are studied using the DFT/B3LYP ...
    • Sigma-pi separation of the electron localization function and aromaticity 
      Santos, J. C.; Tiznado, William; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2004)
      The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFsigma and ELFpi functions has been used to quantify the concept of resonance. The highest ...
    • Static dipole polarizabilities through density functional methods 
      Fuentealba Rosas, Patricio; Simón-Manso, Y. (American Chemical Society, 1997)
      Various density functionals have been tested in calculating atomic and molecular dipole polarizabilities. For atoms, it has been found that the results are not competitive with more sophisticated ab initio methods. Exchange ...
    • Stochastic Search of the Quantum Conformational Space of Small Lithium and Bimetallic Lithium-Sodium Clusters 
      Pérez, Jhon F.; Florez, Elizabeth; Hadad, Cacier Z.; Fuentealba Rosas, Patricio; Restrepo, Albeiro (AMER CHEMICAL SOC, 2008-06-26)
      In this paper we report the results obtained by an implementation and application of the simulated annealing optimization procedure to the exploration of the conformational space of small neutral and charged lithium clusters ...
    • Variation of the Electrophilicity Index along the Reaction Path 
      Chamorro, Eduardo; Chattaraj, Pratim K.; Fuentealba Rosas, Patricio (2003)
      A study was performed on the variation of the electrophilicity index along the reaction path. Implications within the widely used finite difference approximation for density-functional based reactivity descriptors, their ...
    • Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT ... 
      Chattaraj, Pratim; Fuentealba Rosas, Patricio; Gómez, Badhin; Contreras Ramos, Renato (2000)
      Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311G** basis sets. The disrotatory stationary point with two imaginary vibrational frequencies is associated ...