Browsing by Author "1eeb42ea-4554-41a5-ba99-a958f8dfc704"

Now showing items 1-14 of 14

    • An explicit approach to conceptual density functional theory descriptors of arbitrary order 
      Heidar Zadeh, Farnaz; Richer, Michael; Fias, Stijn; Miranda Quintana, Ramón; Chan, Matthew; Franco Pérez, Marco; González Espinoza, Cristina; Kim, Taewon; Lanssens, Caitlin; Patel, Anand; Yang, Xiaotian; Vöhringer Martinez, Esteban; Cárdenas Valencia, Carlos; Verstraelen, Toon; Ayers, Paul W. (Elsevier, 2016)
      We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any ...
    • An information-theoretic resolution of the ambiguity in the local hardness 
      Heidar Zadeh, Farnaz; Fuentealba Rosas, Patricio; Cardenas Valencia, Carlos; Ayers, Paul W. (Royal Society of Chemistry, 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 well-defined approximate formula for the local hardness. A condensed ...
    • Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable ... 
      Cardenas, Carlos; Heidar Zadeh, Farnaz; Ayers, Paul W. (2016)
      We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities ...
    • Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor, local hypersoftness, and electrostatic ... 
      Cárdenas, Carlos; Rabi, Nataly; Ayers, Paul W.; Morell, Christophe; Jaramillo, Paula; Fuentealba Rosas, Patricio (2009)
      The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
    • Density-functional theory with additional basic variables: Extended Legendre transform 
      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 ...
    • How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron ... 
      Cárdenas, Carlos; Ayers, Paul W. (2013)
      By computing the electron-transfer energies for two million simulated double acid-base exchange reactions, we assess the reliability of the global hard-soft acid-base (HSAB) principle. We find that the HSAB principle is ...
    • In pursuit of negative Fukui functions: Molecules with very small band gaps 
      Echegaray, Eleonora; Rabi, Sandra; Cárdenas, Carlos; Zadeh, Farnaz Heidar; Rabi, Nataly; Lee, Sungmin; Anderson, James S.; Toro Labbé, Alejandro; Ayers, Paul W. (Springer Verlag, 2014)
      A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions ...
    • Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux 
      Giri, Santanab; Echegaray, Eleonora; Ayers, Paul W.; Núñez Vásquez, Álvaro; Lund Plantat, Fernando; Toro Labbé, Alejandro (American Chemical Society, 2012)
      The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...
    • Orbital energies and nuclear forces in DFT: Interpretation and validation 
      Laplaza, Rubén; Cárdenas Valencia, Carlos; Chaquin, Patrick; Contreras García, Julia; Ayers, Paul W. (Wiley, 2020)
      The bonding and antibonding character of individual molecular orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as dynamical orbital forces. ...
    • Quantitative electrophilicity measures 
      González Martínez, Marco; Cárdenas Valencia, Carlos; Rodríguez, Juan, I; Liu, Shubin; Heidar Zadeh, Farnaz; Miranda Quintana, Ramon Alain; Ayers, Paul W. (Peking University Press, 2018)
      Quantitative correlation of several theoretical electrophilicity measures over different families of organic compounds are examined relative to the experimental values of Mayr et al. Notably, the ability to predict these ...
    • Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas 
      Cuevas Saavedra, Rogelio; Chakraborty, Debajit; Rabi, Sandra; Cárdenas Valencia, Carlos; Ayers, Paul W. (American Chemical Society, 2012)
      Nonlocal exchange-correlation energy functionals are constructed using the accurate model exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and Perdew. The exchange-correlation hole is constrained ...
    • The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms 
      Cárdenas Valencia, Carlos; Tiznado Vásquez, William; Ayers, Paul W.; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 2011-02-25)
      In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/ donate charge. In this paper we explore the ...
    • The HSAB principle from a finite temperature grand‑canonical perspective 
      Miranda Quintana, Ramón; Kim, Taewon David; Cárdenas Valencia, Carlos; Ayers, Paul W. (Springer, 2017)
      We provide a new proof for Pearson’s hard/ soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in ...
    • Understanding chemical reactivity in extended systems: exploring models of chemical softness in carbon nanotubes 
      Cárdenas Valencia, Carlos; Muñoz, Macarena; Contreras, Julia; Ayers, Paul W.; Gomez, Tatiana; Fuentealba Rosas, Patricio (Peking University Press, 2018)
      Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...