Browsing by Author "3d7a84f3-1bb3-4b1b-bc93-6460cf7e7d4b"
Now showing items 1-20 of 24
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Mendizábal Emaldía, Fernando; Contreras Ramos, Renato; Aizman, Arie (1995)The variation of the charge capacity of a double‐layer 1T–TiS2 model system upon increasing intercalation with lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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Mendizábal Emaldía, Fernando; Contreras Ramos, Renato; Aizman, Arie (John Wiley & Sons, 1994-10-14)The variation of the charge capacity of a double-layer 1T-TiS2 model system upon increasing intercalation with Lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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Santos, Juan C.; Andres, Juan; Aizman, Arie; Fuentealba Rosas, Patricio; Polo, Victor (2005)The reaction mechanism associated with the Bergman cyclization of the (Z)-hexa-1,5-diyne-3-ene to render p-benzyne has been analyzed by means of a combined use of the electron localization function (ELF) and the catastrophe ...
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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 ...
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Pérez, Patricia; Aizman, Arie; Contreras Ramos, Renato (2002)A comparative study between a relative experimental scale of electrophilicity and a theoretical absolute scale based on electronic reactivity indexes is presented. The theoretical scale correctly predicts the experimental ...
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Lahsen, J.; Toro Labbé, Alejandro; Contreras Ramos, Renato; Aizman, Arie (Springer-Verlag, 1993)The potential curve of the ground state dissociation of Li-F in water has been studied by a combination of a standard ab initio Hartree-Fock procedure and a perturbative reaction field approach. The electrostatic solute-solvent ...
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Pérez, Patricia; Contreras Ramos, Renato; Aizman, Arie (American Chemical Society, 1996)A combined methodology of semiempirical density functional (DFT) and Hartree-Fock (HF) theories is used to analyze the solution-phase proton-transfer (PT) process in the H2O⋯HX (X = F, Cl, and OH) model systems. Gas-phase ...
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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 ...
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Contreras Ramos, Renato; Safont, Vincent S.; Andrés, J.; Pérez, Patricia; Aizman, Arie; Tapia, O. (Springer New York LLC, 1998)© Springer-Verlag 1998. Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: ...
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Contreras Ramos, Renato; Mendizábal Emaldía, Fernando; Aizman, Arie (Kluwer Academic Publishers, 1992)The interaction between NaCl and 1,2-dimethoxyethylene is used to model ion binding to a neutral polymer. The relative binding energies involving different ion-polymer structures were calculated using minimal basis STO-3G ...
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Noodleman, Louis; Norman, Joe; Osborne, Joseph; Aizman, Arie; Case, David (1985)We report results of Xα valence bond scattered wave (Xα-VB-SW) calculations for a variety of clusters that mimic the active sites in iron-sulfur proteins: Fe(SR)41-,2- (R = H, CH3), Fe2S2(SH)42-,3-, and Fe4S4(SCH3)42-,3-. ...
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Mendizábal Emaldía, Fernando; Contreras Ramos, Renato; Aizman, Arie (1997)The electronic structure of 1T-TiS2 intercalated with lithium is analysed within a molecular approach that uses a finite-size cluster to represent the solid. Electronic descriptors such as the electronic chemical potential, ...
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Soto Delgado, Jorge; Aizman, Arie; Contreras Ramos, Renato; Domingo, Luis R. (2012)The mechanism of the intramolecular Diels-Alder (IMDA) reaction of benzoquinone 1, in the absence and in the presence of three water molecules, 1w, has been studied by means of density functional theory (DFT) methods, using ...
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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, ...
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Contreras Ramos, Renato; Aizman, Arie (1986)Further developments in the local reaction field (LRF) model of solvent effects are presented. The improved formalism, including dielectric saturation effects, permits a better description of the solvent polarization vector. ...
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Contreras Ramos, Renato; Aizman Rosemblum, Arie (Wiley, 1985)The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory ...
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Contreras Ramos, Renato; Aizman, Arie; Morales, Demian; Llanos, Maria E. (1987)
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Pérez, Patricia; Contreras Ramos, Renato; Aizman, Arie (Elsevier, 1997)Starting from a density functional theory (DFT) formalism describing the energy change from one ground state representing an isolated solute, to another one representing the same solute in the field of the solvent, it is ...
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Parra Mouchet, Julia; Contreras Ramos, Renato; Aizman, Arie (1988)The reaction field (RF) model of solvent effects, implemented within the SCF‐CNDO/2 scheme of calculation, has been applied to analyze the proton transfer in the NH3…HCOOH system in the presence of several polarizable ...
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Cerda Monje, Andrea; Aizman, Arie; Tapia, R. A.; Chiappe, C.; Contreras Ramos, Renato (2012)Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent ...