Theoretical study on the carbon nanomaterial-supported Pt complex electrocatalysts for efficient and selective chlorine evolution reaction.

Chlorine is an important chemical which has long been produced in chlor-alkali process using dimensionally stable anodes (DSA). However, some serious drawbacks of DSA inspire the development of alternative anodes for chlorine evolution reaction (CER). In this study, we focused on the graphene- and carbon nanotube-supported platinum tetra-phenyl porphyrins as electrocatalysts for CER, which have been theoretically investigated based on density functional theory.

A Comprehensive Review on Lane Marking Detection Using Deep Neural Networks.

Lane marking recognition is one of the most crucial features for automotive vehicles as it is one of the most fundamental requirements of all the autonomy features of Advanced Driver Assistance Systems (ADAS). Researchers have recently made promising improvements in the application of Lane Marking Detection (LMD). This research article has taken the initiative to review lane marking detection, mainly using deep learning techniques.

Computational and experimental insight into antituberculosis agent, ()-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis.

A new Schiff base, ()-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound ) has been synthesized and experimentally characterized by the IR, UV-Vis, H-NMR and mass spectroscopies. The theoretical study of the synthesized compound was evaluated using the density functional theory (DFT) at B3LYP/6-31G+(d,p) basis set. The electronic absorption spectrum of compound was evaluated using time-dependent density functional theory.

Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.

Thymoquinone (TQ) is a natural compound present in black cumin which possesses potent antioxidant activity without having any phenolic hydroxyl group which is responsible for antioxidant activity. In the present study, computational calculation based on density functional theory (DFT) was executed to assess systematically the antioxidant behavior of this compound by considering geometrical characteristics, highest occupied molecular orbital - lowest unoccupied molecular orbital (HOMO-LUMO), and molecular electrostatic potential (MEP) surface. Thermochemical parameters correlated to the leading antioxidant mechanisms such as hydrogen atom transfer (HAT), single electron transfer-proton transfer (SETPT), and sequential proton loss electron transfer (SPLET) were studied in gas and water media.

Effect of Heating on Compositional Characteristics and Oxidative Stability of Crude and Refined Rice Bran Oil.

The compositional characteristics and oxidative stability of rice bran oil were determined by observing the formation of oxidative products and alteration in chemical composition of oils during microwave or oven heating. The values of oxidative indicators such as free acidity, peroxide, p-anisidine, total oxidation, thiobarbituric acid and color values, increased faster in refined oils compared to crude ones during heating. In gas chromatography analysis, the percentages of total saturated, monounsaturated and polyunsaturated fatty acids in the studied oils such as lab extracted crude rice bran oil, lab extracted and refined rice bran oil, crude rice bran oil from commercial mill and refined rice bran oil from commercial mill were: 23.