Theoretical studies COSMO model

Few of the many theoretical studies of PNA explicitly address excited state molecular geometries. Among them we cite here the work of Farztdinov et al. [38], who performed semiempirical SAMI calculations on the excited state nuclear dynamics of PNA in gas-phase and in water (using the COSMO model [39]) and a successive study by Moran et al. [32] using an excited state molecular dynamics... 

Studies on physical, chemical, and thermodynamic properties of ILs, high-quality data on reference systems, the creation of the comprehensive database, the review efforts, the theoretical modeling of physical-chemical properties, also, the development of acceptable thermodynamic models such as COSMO-RS (01), or mod. UNIFAC is a strategy that will help to make progress in the field of ILs. 

This chapter reviews the effect of alkali metal halogenides and zwitterionic form of glycine on the iodine-triiodide equilibrium in aqueous solution and the interaction of I2, and I3 with lithium halogenides (LiCl). It reveals and analyzes the results obtained by experimental studies using UV and IR spectroscopy, as well as the outcomes of theoretical investigations. Computational studies have been carried out using quantum-chemical methods of DFT-B3PW91/midi, explicit inclusion of solvent molecules, as well as by application of COSMO continuum model [30]. 

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