Tumoral Calcinosis at Hand and Foot: A Case Report

Azole-Based Energetic Salts

“…The performance of an explosive is greatly sensitive to its crystalline density but is somewhat less sensitive to its heat of formation . Different procedures such as group-contribution and quantum mechanical methods are employed to predict the density of energetic salts. ,, …”

Accurate Predictions of Crystal Densities Using Quantum Mechanical Molecular Volumes

“…Therefore, substantial efforts have been directed toward developing a procedure that will accurately predict this property without a priori knowledge of the crystal structure. Numerous approaches have been developed, − several of which utilize Quantitative Structure Property Relationships (QSPR). − In many of these studies, the “molecular volume” is used in the development of the QSPR description of the crystal density. The quantity “molecular volume” is somewhat arbitrarily defined; for example, the molecule volume reported in the Cambridge Structural Database (CSD) is the volume of the measured unit cell divided by the number of molecules within the cell.…”