Comment on Ruling out Any Electrophilicity Equalization Principle? and Hardness Equalization Principle

Comment on "Ruling out any electrophilicity equalization principle".

In the literature, popular electronic structure principles regarding electronegativity, chemical hardness and electrophilicity concepts are available. It is undeniable that the equalization principles related to reactivity indexes such as electronegativity, hardness, and electrophilicity have been widely used to calculate the partial charges of atoms in a molecule. It is apparent that all such ...

On Hardness and Electronegativity Equalization in Chemical Reactivity Theory

Chemical Reactivity Theory (CRT) contains reactivity indices defined as first and second derivatives of ground-state properties with respect to electron number such as the electronegativity and the hardness. This necessitates use of the Perdew, Parr, Levy, and Balduz (PPLB) version of noninteger density-functional theory (NIDFT) to provide a basis for CRT in DFT. However, the PPLB NIDFT yields ...

Comment on "Hardness of covalent and ionic crystals: first-principle calculations".

A new concept, the strength of bond, and a new form expressing the hardness of covalent and ionic crystals are presented. Hardness is expressed by means of quantities inherently coupled to the atomistic structure of matter, and, therefore, hardness can be determined by first-principles calculations. Good agreement between theory and experiment is observed in the range of 2 orders of magnitude. ...

Comment on Ashtekar: Generalization of Wigner’s Principle

Comment on "ruling out chaos in compact binary systems".

Intuitively, black hole binaries are obvious candidates for chaotic dynamics. Firstly, they are highly non-linear systems and chaos is an expression of extreme nonlinearity. Secondly, there are isolated unstable orbits around a Schwarzschild black hole, and unstable orbits are a red flag for the onset of chaos. Surely the orbits only become more unstable and more complex when there are two blac...