The melting point (MP), an easily accessible physical parameter, has considerable potential for the judgment of drug-like properties. However, to the best of our knowledge, there are no useful guidelines for understanding the relationship between the MP and drug-like properties. To this end, we have constructed the largest MP database (experimental value) of globally approved drugs (3164 organi...

We report high-yield room-temperature growth of vertical single-crystalline bismuth nanowire array by vacuum thermal evaporation of bismuth over a choice of arbitrary substrate coated with a thin interlayer of nanoporous vanadium. The nanowire growth is the result of spontaneous and continuous expulsion of nanometer-sized bismuth domains from the vanadium pores, driven by their excessive surfac...

Knowledge of the melting properties of materials, especially at extreme pressure conditions, represents a long-standing scientific challenge. For instance, there is currently considerable uncertainty over the melting temperatures of the high-pressure mantle mineral, bridgmanite (MgSiO3-perovskite), with current estimates of the melting T at the base of the mantle ranging from 4800 K to 8000 K. ...

It is shown that quadrupolar interactions play a determinant role in the melting temperatures of common water models and that there is a simple relationship between the strength of the quadrupolar forces and the position of the negative charge; our conclusion is that acceptable predictions for the melting temperature can only be obtained when the negatively charged site is shifted from the oxyg...

The melting of nitromethane initiated at solid-vacuum interfaces has been investigated using molecular dynamics nvt simulations with a realistic force field [D. C. Sorescu et al., J. Phys. Chem. B 104, 8406 (2000)]. The calculated melting point (251+/-5 K) is in good agreement with experiment (244.73 K) and values obtained previously (approximately 255.5 and 266.5+/-8 K) using other simulation ...

Five different fused pyrazoles with nicotinoyl moiety and their inclusion complexes with β-cyclodextrin have been prepared. The formation of compounds and their inclusion complexes have been ascertained from the determination of melting point, elemental analysis and spectral properties. Finally, the compounds and their inclusion complexes have been screened for anthelmintic activities. It is fo...

Zirconia (ZrO2) is a well known oxide refractory material, possessing high strength and high melting point. Black zirconia is a variant of conventional zirconia obtained by the addition of a pigments percentage which changes its color from white to black. The present work shows, for the first time to the best of our knowledge, optical spectra of black ZrO2 in the range 0.3-16.3 μm, comparing th...

It is intriguing that a solid containing ∼101 atoms of Ga or IV-A elements (C, Si, Ge, Sn, and Pb) melts at temperatures that are higher than the melting point of the corresponding bulk solid (Tm,b) though the Tm of a solid in the 100–2 nm size range drops universally with the sample size. Consistent insight into the phenomenon of Tm oscillation (suppression followed by elevation as the solid s...

The title mol-ecular salt, C(19)H(34)N(+)·C(10)H(7)O(5)S(-), is a charge-control agent used for toners in electrophotography with a high melting point of 508 K. In the crystal structure, the anions form inversion dimers, linked by pairs of O-H⋯O hydrogen bonds. Further O-H⋯O links between dimers generate anionic sheets propagating in (010). One of the n-butyl chains of the cation is disordered ...

a statistical mechanical based equation of state has been employed to calculate the liquid density of lead, mercury, bismuth and lead-bismuth and lead-lithium eutectic alloys.the equation is basically that of song, mason and ihm [ihm g, song y, mason ea. j. chem. phys.1991; 94: 3839] which is modified by ghatee and boushehri. three temperature dependent parameters are required to use this equat...