Abstract The electron‐donating and ‐accepting power of organic substituents is an important parameter affecting many properties parent molecules, most notably their reactivity p K a ionisable groups. These substituent are described by Hammett σ constants obtained measuring ionization substituted benzoic acids. Although values the have been measured for common functional groups, data not availab...

The density functional theory (DFT) method combined with B3LYP and B3PW91 hybrid were utilized for geometrical optimization, vibrational frequencies electronic spectral study. levels of the time dependent-DFT 6–311+G(d, p) basis set have been used to determine highest occupied molecular orbital (HOMO) – lowest unoccupied (LUMO) energies, absorption wavelengths, properties (total energy gap) 4-(...

Epitaxial strain has been shown to produce dramatic changes the orbital structure in transition metal perovskite oxides and, turn, rate of oxygen electrocatalysis therein. Here, epitaxial is used investigate relationship between surface electronic and prototypical fuel cell cathode systems. Combining high-temperature electrical-conductivity-relaxation studies synchrotron-based X-ray absorption ...

Unveiling the nature and distribution of surface sites in heterogeneous catalysts, for Phillips catalyst (CrO3/SiO2) particular, is still a grand challenge despite more than 60 years research. Commonly used references Cr K-edge XANES spectral analysis rely on bulk materials (Cr-foil, Cr2O3) or molecules (CrCl3) that significantly differ from actual sites. In this work, we built library spectra ...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

in this work the electrooxidation half-wave potentials of some benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (qsar) approaches. the dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by dc-polarography. descriptors which were selected by stepwise multiple selection procedure ar...

The discovery of the 1144-phase, e.g. CaKFe$_4$As$_4$, creates opportunities to build novel intermetallics with alternative stacking two parent compounds. Here we formalize idea by defining a class bulk crystalline solids $A$-$B$ (including 1144-phases and beyond), which is generalization hetero-structures from few-layer or thin-film semi-conductors intermetallics. Theoretically, four families ...

in this work quantitative structure activity relationship (qsar) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. after calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (mlr) and artificial neural network (ann) methods. the root m...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

the present study is to study linear free energy relationships (lfers) for dechlorination ratesin cement/fe(ii) slurries of eight chlorinated hydrocarbons including carbon tetrachloride, chloroform produced from carbon tetrachloride, 1,1,1-trichloroethane, trichloroethylene produced from 1,1,2,2-tetrachloroethane, tetrachloroethylene, trichloroethylene, 1,1-dichloroethylene, and vinyl chloride,...