The properties of the liquid metals are of great interest both because of their fundamental importance as well as their engineering applications. Considering a fact that local pseudopotentials offer mathematical ease, non-local pseudopotentials are to be preferred for correct assessment of the physical properties. However, with an intension to include features of the non-locality into the local potential formulation, a modified empty core potential was used.We believe that the present estimates for different thermo-elastic properties may serve as good starting point and the guideline for...

We presently conclude that the present study supplemented by previousobservations reveals that though the anharmonicity in CaF2 is very strong, high-T thermodynamic properties can be accurately obtained only by considering the volume dependence of the phonon frequencies. Sent Although, X-point softening in opticalmode is clearly obtained in the present case study via only thermal expansion effect, anharmonicity due to phonon decay process expected at -point of BZ still remainsthe subject of interest, so as the high-P melting curve and P-T phase diagram. Simpleapproach within the TB-SMA, which...

The present book describes the one pot route for quinoline fused azeto 1,2-a]benzimidazole derivatives, involving condensation of o-phenylenediamine with 2-chloroquinoline-3-aldehydes and subsequent Pd-catalyzed cross coupling of resulting benzimidazole N H with 2-choloroquinoline leading to the formation of four-membered azetidine ring as a key step. Synthesized analogs were further tested for antimicrobial, antimycobacterial and anti-prostate cancer activity to observe the variation in biological activity. The bioassay results revealed that the majority of final analogs exhibited potential...