Ionocovalency (IC), a quantitative dual nature of the atom, is defined and correlated with quantum-mechanical potential to describe quantitatively the dual properties of the bond. Orbiotal hybrid IC model scale, IC, and IC electronegativity scale, X(IC), are proposed, wherein the ionicity and the covalent radius are determined by spectroscopy. Being composed of the ionic function I and the cova...

We report a study of the Schottky barrier for Pb films grown on Si surfaces terminated by various metals (Ag, In, Au, and Pb) to explore the atomic-scale physics of the interface barrier and a means to control the barrier height. Electronic confinement by the Schottky barrier results in quantum well states in the Pb films, which are measured by angle-resolved photoemission. The barrier height i...

Caspase-3 inhibitory activities of some 1, 2-benzisothiazol-3-one derivatives were modeled by quantitative structure-activity relationship (QSAR) using stepwise-multiple linear regression (SW-MLR) method. The built model was robust and predictive with correlation coefficient (R(2)) of 0.91 and 0.59 for training and test groups, respectively. The quality of the model was evaluated by leave-one o...

caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. caspase-3 inhibitory activities of some 1,2-benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (qsar) using ste...

predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4h-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-hiv-1 activities. in this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

In order to enhance the viability of this paper for that issue, we suggest adding this to the beginning of the abstract: “Binary semiconductors with (AB and AB) composition and ternary semiconductors (ABC2 and ABC2) composition, owing to their devices such as photonic crystals, wave guides, solar cells and detectors, are technologically important materials. The recent successful fabrication of ...

“In 1963 Marvin Cohen and I, at the University of Chicago, had been studying the energy bands of semiconductor crystals and using their fundamental optical absorption spectra to refine the results of quantum mechanical calculations when we realized that our deductive approach left unanswered some of the most important questions, for both the calculations and the experiment showed systematic che...

Predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4H-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-HIV-1 activities. In this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

Caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. Hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. Caspase-3 inhibitory activities of some 1,2-benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (QSAR) using ste...