Inclusion energy

ELF Bifurcation Values, HOMO-LUMO Gap (H-L) and Inclusion Energies of the Analyzed Endohedral Cation-Fullerene Complexes... 

Hermans, J., Wang, L. Inclusion of loss of translational and rotational freedom in theoretical estimates of free energies of binding. Application to a complex of benzene and mutant T4-lysozyme. J. Am. Chem. Soc. 119 (1997) 2707-2714... 

Calculated transition structures may be very sensitive Lo the level of theory employed. Semi-empirical methods, since they are parametrized for energy miriimnm structures, may be less appropriate for transition state searching than ab initio methods are. Transition structures are norm ally characterized by weak partial" bonds, that is, being broken or formed. In these cases UHF calculations arc necessary, and sometimes even the inclusion of electron correlation effects. 

Quasiclassical calculations are similar to classical trajectory calculations with the addition of terms to account for quantum effects. The inclusion of tunneling and quantized energy levels improves the accuracy of results for light atoms, such as hydrogen transfer, and lower-temperature reactions. 

Pure metallic cobalt has a soHd-state transition from cph (lower temperatures) to fee (higher temperatures) at approximately 417°C. However, when certain elements such as Ni, Mn, or Ti are added, the fee phase is stabilized. On the other hand, adding Cr, Mo, Si, or W stabilizes the cph phase. Upon fcc-phase stabilization, the energy of crystallographic stacking faults, ie, single-unit cph inclusions that impede mechanical sHp within the fee matrix, is high. 

In this study we examined the influence of concentration conditions, acidity of solutions, and electrolytes inclusions on the liophilic properties of the surfactant-rich phases of polyethoxylated alkylphenols OP-7 and OP-10 at the cloud point temperature. The liophilic properties of micellar phases formed under different conditions were determined by the estimation of effective hydration values and solvatation free energy of methylene and carboxyl groups at cloud-point extraction of aliphatic acids. It was demonstrated that micellar phases formed from the low concentrated aqueous solutions of the surfactant have more hydrophobic properties than the phases resulting from highly concentrated solutions. The influence of media acidity on the liophilic properties of the surfactant phases was also exposed. 

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