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Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of neolignans tested against Leishmania donovani
(Elsevier Science BvAmsterdamHolanda, 2003)
Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
(2017)
The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in ...
La teoría cuántica de átomos en moléculas y su rol en la reducción de la química a la físicaThe quantum theory of atoms in molecules and its role in the reduction of chemistry to physics
(Universidad Nacional de QuilmesUniversidad Nacional de Tres de Febrero, 2019-04-01)
El problema de la reducción entre química y física ha sido abordado principalmente a través de la mecánica cuántica estándar y la química clásica estructural. En este trabajo la estudiaremos desde la perspectiva de una ...
Using Sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes
(AMER CHEMICAL SOC, 2000)
In this paper, we use Sanderson's geometric mean equalization principle for electronegativity (chi) to derive expressions for molecular hardness (eta) and its derivative (gamma) that are used to estimate the electronic ...
A search for C-H···O type hydrogen bonds in Lamivudine (3TC). An exploratory conformational and electronic analysis
(Elsevier Science, 2001-06-22)
A conformational study of the molecule Lamivudine (3TC), or cis-1-[2′-hydroxymethyl-5′-(1,3-oxathiolanyl)] cytosine, was carried out. Rotation about the C-N bond (φ1) and about the C-CH2(OH) bond (φ2), which connects the ...
Microsolvation of morpholine, a bidentate base: the importance of cooperativity
(John Wiley & Sons Ltd, 2012-12)
The structure, relative energies and bonding in morpholine(water)n (n = 1-4) clusters have beeninvestigated at the B3LYP/6-311+G(3df,2p)//B3LYP/6-311+G(d,p) level of theory. Cooperative effects have been analyzed through ...
The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms
(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 ...