Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** leve...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

In a quasiclassical framework, we formulate the double energy differential cross sections for the Coulomb four-body problem. We present results for the triple photoionization from the Li ground state at 220.5, 115, 50 and 3.8 eV excess energies. With the energy of one of the electrons kept fixed, the double energy differential cross sections at 220.5 and 115 excess energies are found to be of “...

This chapter introduces calculational methods that can be used for abinitio structure prediction in multicomponent alloy systems, with an emphasis on concepts relevant to high entropy alloys. Specifically we will address density functional-based calculation of T=0K total energies. Extension to finite temperature will use cluster expansions for the energies to obtain the chemical substitution en...