Current Physical Chemistry - Volume 6, Issue 3, 2016

The effects of applying 5.14, 25.70 and 51.40 MV/cm static external electric fields (EEFs) to oriented selected fatty acids and their mono-, di- and tri-glycerides were computed involve using the HyperChem 8.0 software. The semi-empirical PM3 method was applied for optimization of the conformations of the molecules both without and in the presence of the EEFs. It was found that EEFs only slightly influenced the charge Read More

Molecular electronics involves the use of molecules as basic electronic building blocks. Conventional electronics has reached its fabrication limits using traditional technology, as many research groups seeking to better understand the transport flow of electrons through molecular systems and molecular devices. The quantum nature of these nanoscale (molecular) devices requires a quantum mechanical description. In the curr Read More

Background: Treatment with antioxidants might theoretically act to prevent the propagation of tissue damage. Enrichment in selenium, the essential microelement, enhances the antioxidant, reducing and free radical scavenging activity of extracts from several mushroom mycelia. The selenium uptake by the mushroom cultures from different systematic groups results in the sulphur atom substitution by selenium in L-m Read More

Heterocycles are frequently appearing structure-building elements in drug candidates. The present paper investigates the consequences of the replacement of the oxygen atom by a sulfur atom in the isomeric rings of 5OH-oxazole and 5OH-isoxazole. Theoretical calculations at the B97D/aug-cc-pvqz level (with five additional “d” functions on the S atom) and considering the CCSD(T) level at the complete basis set lim Read More