Effect of Temperature on the Corrosion Inhibition of 4-ethyl-1-(4-oxo-4-phenylbutanoyl)thiosemicarbazide on Mild Steel in HCl Solution

Brugada syndrome is a syndrome causing abnormal electrolyte and electrocardophysiology. In an attack of Brugada syndrome, a patient might sleep and die without any other clear causes. Genetic underlying Brugada syndrome is widely studied. SCN5A p.R965C is a common genetic variant seen in an endemic area of Burgarda syndrome such as Southeast Asia. An assessment of the impact of SCN5A p.$965C was performed using standard nanomolecular quantum calculation. According to the assessment, a decreased molecular weight due to mutation is observed, implying an increased SCN5A expression. The nanomolecular charge well explains the clinical problem of Brugada syndrome.

Benchmarking on H2S and SO2 molecules using the software ORCA

Choosing the best quantum method and basis function is sometimes difficult. It is necessary to take into account the computational costs in the same time of accuracy of the combination of quantum method and basis function. DFT methods and Pople basis set are the most common choices on molecular quantum calculation. This study makes a benchmark of DFT methods and different combinations of Pople basis sets on H2S and SO2 molecules. This choice aims decide this combination to explain better the formation on acid rain in environment, specially to high school Brazilian students. After the analysis of the better combinations of DFT method and Pople basis set, some IRC and TS calculations are going to be done to understand better inorganic reaction with sulfur.

Phonon investigation on the interaction of hydrogen on the missing row Pt (110)-(1x2) surface

The phonon calculations of hydrogen when adsorbed on the missing row Pt(110)-(1x2) surfaceusing the Ultrahigh Vacuum (UHV) model were studied. The calculations were based on a combinationof Density Functional Theory (DFT) and the approximation of hydrogen vibrations on thesurface. The harmonic vibration of H on the Pt surface was used for the calculation in this study. Atthe hydrogen coverage of 1ML for the model surface (when H completely covering the Pt surface),the interaction formed at the edge of the first layer (short bridge - R) was the most stable. The lessstable positions were recorded as the bridge position between two atoms on a horizontal row inthe second layer (trough - T), the top position of the second surface layer - fcc (F), the bridge positionof the second surface layer - hcp (F'), and the least stable position was the top position of thefirst layer (T'). When accounting the quantum calculation for the model, the adsorption energy ofhydrogen at the short bridge position increased by 90 meV, and the stable adsorption order of hydrogenchanged with the most stable positions ware R, T, T', F', F respectively. This demonstratesdthe significant influence of quantum effects on the adsorption model.