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THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
Molecular interactions from the density functional theory for chemical reactivity: the interaction energy between two-reagents
(Frontiers Media, 2022)
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...
Possible use of group 4 metallocene methyl cations as potential neutralizers for FOX-7
(Wiley-VCH Verlag, 2014)
Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
(AMER PHYSICAL SOC, 2009)
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This ...
NCO formation from CO and NH species over Rh2: A density functional theory study
(Elsevier Science, 2004-04)
In the present work, the density functional theory formalism was used to study the reaction between coadsorbed CO and NH species, the last coming from ammonia decomposition, to form NCO over Rh2. The optimized structures ...
Novel Schiff base self-condensed oligomers in complexation with metallic triflates of low-band gap properties
(Springer-Verlag London Ltd, 2015)
Relationships between the third-order reactivity indicators in chemical density-functional theory
(AMER INST PHYSICS, 2009)
Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(r)] pictures are derived. Our method of derivation unifies and extends known results. Among ...