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On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects
(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 ...
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
A correlation‐energy functional from a correlation‐factor model
(1994)
In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ...
Quantum‐chemical study of the relation between electronic structure and pA2 in a series of 5‐substituted tryptamines
(1985)
We have analyzed the dependence of the serotonin receptor binding affinity on the electronic and steric reactivity indexes for a group of 5‐substituted tryptamines. The approaches employed are a new nonempirical Quantitative ...
Curvophilic-curvophobic balance of monoalkyl-mannosides determines the magnitude of disturbance promoted in synthetic bilayers
(Elsevier B.V., 2019)
The principles governing surfactant-lipid interactions, involved in biological membrane solubilization and reconstitution processes, are a topic of great interest in the field of membrane biochemistry and biophysics. Among ...
Alternation of aromatic-nonaromatic rings in belt-like structures. The behavior of [6.8]
(Royal Society of Chemistry, 2015)
This journal is © the Owner Societies. [6.8]<inf>3</inf>Cyclacene is an interesting belt-like structure displaying aromatic-non-aromatic alternation, which is useful to gain an understanding of the intramolecular ...
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters
(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 ...