Towards a Composite Benchmark Method for the Aqueous Solvation Free Energies of Organic Compounds
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We have developed a simple and quant. explanation for the relatively low melting temps. of ionic liqs. (ILs). The basic concept was to assess the Gibbs free energy of fusion (ΔfusG) for the process IL(s) -> IL(l), which relates to the m.p. ...
This thesis presents a comparative study of the ultrafast solvation dynamics of liquids in bulk conditions, and at the interfaces of metal-IV oxides (specifically TiO2 and ZrO2), using ultrafast spectroscopy techniques. In the first part of the thesis we r ...
A computational method was developed which relates the empirical linear solvation energy relationship (LSER) solute polarity parameter, S (formerly denoted ), to two more fundamental quantities: a polarizability term and a computed solvent-accessible-surfa ...
Redox potentials measure the free energy required to transfer a mol. species (ion) between two states of different total charge. In soln. a major contribution to the redox potential is the hydration free energy difference of the ion in the two oxidn. state ...
The contribution deals with the determination of the curves of the annual number of lightning induced flashover vs. the critical impulse flashover voltage of the insulators, used by power engineers for the assessment of the lightning performance of distrib ...
Mol. dynamics simulations at 298 K are used to study an aq. dissolved dye (eosin Y) adsorbed at the TiO2(1 1 0) surface to ext. static and dynamic information of solvation. Differences in the phys. behavior of the dye at the surface and in bulk H2O are com ...
