Search Results - "Fuentealba, P."

On the chemical potential of the hydrogen atom by Fuentealba, P., Cárdenas, C.

“…It will be shown that the chemical potential, μ , of the hydrogen atom is exactly equal to the negative of its ionization potential I . The result is also…”
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The reticular nucleus revisited: intrinsic and network properties of a thalamic pacemaker by Fuentealba, Pablo, Steriade, Mircea

“…The intrinsic and network properties of thalamic reticular (RE) neurons, which release the potent inhibitory neurotransmitter gamma-aminobutyric acid (GABA),…”
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Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters by Donoso, R, Cárdenas, C, Fuentealba, P

“…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…”
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The static dipole polarizability of aluminium atom: discrepancy between theory and experiment by Fuentealba, P.

“…A serious discrepancy of almost 20% has been found between the experimentally measured static dipole polarizability of aluminium atom and very exhaustive…”
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Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes by Orellana, W., Fuentealba, P.

“…The monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in…”
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Comparison among Four Different Ways to Condense the Fukui Function by Tiznado, W., Chamorro, E., Contreras, R., Fuentealba, P.

“…Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed…”
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Electron probability distribution in AIM and ELF basins by Chamorro, E., Fuentealba, P., Savin, A.

“…The probabilities of finding a certain number of electrons enclosed in a given volume is calculated and discussed for a series of molecules. Two different…”
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Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function by Fuentealba, P, Savin, A

“…The electron localization function (ELF) has been used to study the bonding characteristics of the hydrogenated lithium clusters. The analysis of the ELF…”
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On the Gas-Phase Electronic Chemical Potential of Anions by Pérez-Méndez, Claudio, Fuentealba, P, Contreras, Renato

“…In the process of evaluating intrinsic electronic chemical potentials and related properties of anions in the gas phase, positive values for this quantity…”
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Molecular Electronic Excitations and the Minimum Polarizability Principle by Fuentealba, P, Simón-Manso, Y, Chattaraj, Pratim K

“…The validity of the minimum polarizability principle upon electronic excitation is studied as a companion principle of that obtained by Chattaraj and Poddar in…”
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Woodward−Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability:  DFT and Ab Initio SCF Studies by Chattaraj, Pratim K, Fuentealba, P, Gómez, Badhin, Contreras, R

“…Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311G** basis sets. The disrotatory…”
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Application of the electron localization function to radical systems by Melin, Junia, Fuentealba, P.

“…An application of the topological electron localization function (ELF) analysis to free radical systems is presented. A separation of the ELF function into its…”
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Relationship between the electrophilicity of substituting agents and substrate selectivity in Friedel–Crafts reactions by Meneses, L., Fuentealba, P., Contreras, R.

“…The global electrophilicity index evaluated at the ground state of benzylating and acylating agents shows a quantitative linear relationship with the…”
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On the Principle of Spin Potential Equalization by Guerra, D, Contreras, R, Cedillo, A, Aizman, A, Fuentealba, P

“…In analogy with Sanderson’s electronegativity equalization principle, it is possible to postulate a principle of spin potential equalization in the E[N α, N β]…”
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Empirical Energy−Density Relationships for the Analysis of Substituent Effects in Chemical Reactivity by Pérez, P, Simón-Manso, Y, Aizman, A, Fuentealba, P, Contreras, R

“…Electronic substituent effects may be rationalized in terms of Hammett-like linear relationships between global energy-dependent quantities and local…”
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Selective amplification of neocortical neuronal output by fast prepotentials in vivo by Crochet, S, Fuentealba, P, Timofeev, I, Steriade, M

“…Neocortical cells integrate inputs from thousands of presynaptic neurons distributed along their dendritic arbors. Propagation of postsynaptic potentials to…”
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On the Density Functional Relationship between Static Dipole Polarizability and Global Softness by Simón-Manso, Y, Fuentealba, P

“…The relationship between global softness and static dipole polarizability is explored from the analogy of the spherical averages defined within density…”
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A Density Functional Study of the Claisen Rearrangement of Allyl Aryl Ether, Allyl Arylamine, Allyl Aryl Thio Ether, and a Series of Meta-Substituted Molecules through Reactivity and Selectivity Profiles by Gómez, Badhin, Chattaraj, Pratim K, Chamorro, E, Contreras, R, Fuentealba, P

“…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,…”
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Hardness and softness kernels, and related indices in the spin polarized version of density functional theory by Guerra, D., Contreras, R., Pérez, P., Fuentealba, P.

“…In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other…”
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Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions by Guerra, Doris, Castillo, Raquel, Andrés, J., Fuentealba, P., Aizman, A., Contreras, R.

“…We propose and test a new reactivity index tentatively called homofugality, to quantitatively rank the leaving group ability of radical fragments present in…”
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