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Theory of non-local (pair site) reactivity from model static-density response functions
(Springer New York, 1998)
Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...
LOCAL PROPERTIES IN THE ELECTRONIC-STRUCTURE OF DISORDERED BINARY-ALLOYS
(American Physical SocCollege PkEUA, 1991)
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites
(AMERICAN INSTITUTE OF PHYSICS, 2002)
Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites
(AMERICAN INSTITUTE OF PHYSICS, 2002)
Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites
(AMERICAN INSTITUTE OF PHYSICS, 2002)
Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites
(AMERICAN INSTITUTE OF PHYSICS, 2002)
Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
(American Chemical Society, 2010-02)
This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be ...