PURPOSE Thermal analysis techniques have been used to study the thermal behavior of dapoxetine and vardenafil hydrochlorides and confirmed using semi-empirical molecular orbital calculations. METHODS Thermogravimetric analysis, derivative thermogravimetry, differential thermal analysis and differential scanning calorimetry were used to determine the thermal behavior and purity of the drugs un...

In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EH...

The present mini-review aims first at an introduction to two thermodynamic essentials of the binding between the influenza A virus hemagglutinin (HA) and the cell surface receptor sialoside, (1) the equilibrium 1:1 binding of the HA with the sialoside, (2) the polyvalent effect of the HA binding to the polyvalent sialoside. Second, the review introduces the fragment molecular orbital (FMO) stud...

One of the useful indices in molecular topology is Randić index. The alternative double bonds andconjugation in the polyene compounds are one of the main properties in these compounds. Someof the molecular orbital and structural properties refer to this specialty, such as: molar absorptioncoefficient (εmax) , electrical conductivity and difference energy level of the HOMO and LUMOorbitals, etc....

The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of...

Abstract Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self energy. We propose a scheme to reduce the summation over empty states by the use ...

We numerically integrated the orbits of 1458 particles in the region of the classical Kuiper belt (41 AU a 47 AU) to explore the role of dynamical instabilities in sculpting the inclination distribution of the classical Kuiper belt objects (KBOs). We find that the selective removal of low-inclination objects by overlapping secular resonances ( 17 and 18) acts to raise the mean inclination of th...

A theory of superexchange in the mixed valent layer compound NaV2O5 is presented which provides a consistent description of exchange both in the disordered and charge ordered state. Starting from results of band structure calculations for NaV2O5 first an underlying electronic model for a ladder unit in the Trellis lattice is formulated. By using the molecular orbital representation for intra-ru...

We have monitored 41 Be/X-ray binary systems in the Small Magellanic Cloud over ∼ 9 years using PCA-RXTE data from a weekly survey program. The resulting light curves were analysed in search of orbital modulations with the result that 10 known orbital ephemerides were confirmed and refined, while 10 new ones where determined. A large number of X-ray orbital profiles are presented for the first ...