Despite a great degree of awareness about epilepsy amongst schoolteachers in India negative and wrong attitudes still exist. Stress on proper first aid measure to a seizing child needs greater emphasis to remove fright and fear amongst the public. Besides adequate management, public education to address existing biases and fear are equally important to improve the quality of life of epileptics.

Guaiacol component represents the phenolic fraction of bio‐oil. In this numerical study, six reaction pathways originating from guaiacol and yielding anisole, phenol, cyclopentanone and cyclohexanone as the major end products with various intermediates, are carried out. The transition state optimizations, normal mode vibrational frequencies, and intrinsic reaction coordinate calculations are performed under the density functional theory (DFT) framework at B3LYP/6‐311+g(d,p) level of theory. The thermochemistry calculations are carried out at 1 atm pressure and at a wide range of temperature between 298–898 K with an interval temperature of 100 K. Results indicate that all six reactions are both exothermic and spontaneous at each temperature point, however, pathways 1, 2, and 3 show increase in exothermicity and spontaneity with increase in temperature but pathways 4, 5, and 6 show the increase in exothermicity only with increase in temperature while decrement in reaction free energies with increasing temperature.

The effects of a liquid phase environment on the hydrodeoxygenation of guaiacol, a prototypical lignin derived compound, have been investigated over a Ru catalyst from first principles.

Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend not only on the electrocatalyst but also on the electrode potential, the pH, and the electrolyte. For broadly employed gold (Au) electrocatalysts, experiments have demonstrated high EOG activity under alkaline conditions with glyceric acid as a primary product, whereas under acidic and neutral conditions Au is almost inactive producing only small amounts of dihydroxyacetone. In the present computational work, we have performed an extensive mechanistic study to understand the pH and potential dependency of Au-catalyzed EOG. Our results show that activity and selectivity are controlled by the presence of surface-bound hydroxyl groups. Under alkaline conditions and close to the experimental onset potential, modest OH coverage is preferred according to our constant potential calculations. This indicates that both Au­(OH)ads and Au can be active sites and they cooperatively facilitate the thermodynamically and kinetically feasible formation of glyceric acid thus explaining the experimentally observed high activity and selectivity. Under acidic conditions, hydroxide coverage is negligible and the dihydroxyacetone emerges as the favored product. Calculations predict slow reaction kinetics, however, which explains the low activity and selectivity toward dihydroxyacetone reported in experiments. Overall, our findings highlight that computational studies should explicitly account for pH and coverage effects under alkaline conditions for electrocatalytic oxidation reactions to reliably predict electrocatalytic behavior.