Using an exponential model for the variation in energy with respect to the number of electrons it is shown that, within the model, the hardness, softness, electrophilicity and other global parameters connected to higher order derivatives follow an equalization principle after a molecule is formed from two separated species. Two generalizations of the model are also discussed, one of which prese...

Not all NP-complete problems share the same practical hardness with respect to exact computation. Whereas some NP-complete problems are amenable to efficient computational methods, others are yet to show any such sign. It becomes a major challenge to develop a theoretical framework that is more fine-grained than the theory of NP-completeness, and that can explain the distinction between the exa...

− The authors numerically discuss the accuracy of the hardness values of standard hardness blocks by evaluating the uniformity of hardness blocks and the resolution of hardness values according to test method. As a result of reviewing the results of this evaluation and the reasonability of the currently proposed method for evaluating the uncertainty of hardness values, it is revealed that the v...

The optimized structures of studied compounds 23-28 are non planner with the two phenyl at C3 and C9 are out of the molecular plane of thiazolo[3,2-a]pyridine as indicated from a dihedral angles of 710 and 1160 respectively, using DFT-B3LYP method with 6-311G(d,p) as basis set. The natural bonding orbital (NBO) analysis of the parent molecule 23 have been analyzed in terms of the hybridization ...

This paper shows that existing definitions of costs associated with soft global constraints are not sufficient to deal with all the usual global constraints. We propose more expressive definitions: refined variablebased cost, object-based cost and graph properties based cost. For the first two ones we provide ad-hoc algorithms to compute the cost from a complete assignment of values to variable...

Classification of the relationship between electronic structures and biological activities of endocrine disruptors (so-called environmental hormones) was attempted using the parameters of absolute hardness (eta), absolute electronegativity (chi), and global softness (S), approximately defined as eta=1/2(epsilonLUMO-epsilonHOMO), chi=-1/2(epsilonHOMO+ epsilonLUMO), and S=1/eta, respectively, bas...

Nitrides, carbides, and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition metal compounds. Motivated by this, here we explore in detail the binary Cr-B, Cr-C, and Cr-N systems using global optimization techniques. Calculated enthalpy...

Nanoscale research of bulk solid surfaces, thin films and micro- and nano-objects has shown that mechanical properties are enhanced at smaller scales. Experimental studies that directly compare local with global deformation are lacking. In this research, spherical Au nanoparticles, 500 nm in diameter and 100 nm thick Au films were selected. Nanoindentation (local deformation) and compression te...

Global hardness and softness and the associated hard/soft acid/base (HSAB) principle have been used to explain many experimental observed reactivity patterns and these concepts can be found in textbooks of general, inorganic, and organic chemistry. In addition, local versions of these reactivity indices and principles have been defined to describe the regioselectivity of systems. In a very rece...