Screening conductor model

COSMO Conductor-like screening solvation model... 

To end up this Section, we consider now an alternative ASC approach which strongly deviates from the basic set up previously discussed. The quantum system, the solute , has been considered immersed in a continuum solvent distribution characterized, pritna facie, by its dielectric response function. Klamt and Schuiirman (1993) propose to replace the dielectric response function with the response function of a liquid electric conductor (the so-called COSMO model). In doing so, one has other electrostatic problems, with simpler boundary conditions. In fact, for a system of charges (the solute) in a screening conductor (where = oo), the electro-... 

Su, R, and Li, H. (2009). Continuous and smooth potential energy surface for conductor-like screening solvation model using fixed points with variable areas,/. Chem. Phys. 130, pp. 074109 1-13. 

Klamt A 1995. Conductor-like Screening Model for Real Solvent A New Approach to the Quantitativt Calculation of Solvation Phenomena. Journal of Physical Chemistry 99 2224-2235. 

The conductor-like screening model (COSMO) is a continuum method designed to be fast and robust. This method uses a simpler, more approximate equation for the electrostatic interaction between the solvent and solute. Line the SMx methods, it is based on a solvent accessible surface. Because of this, COSMO calculations require less CPU time than PCM calculations and are less likely to fail to converge. COSMO can be used with a variety of semiempirical, ah initio, and DFT methods. There is also some loss of accuracy as a result of this approximation. 

COSMO (conductor-like screening model) a method for including solvation effects in orbital-based calculations... 

The Polarizable Continuum Model (PCM) employs a van der Waals surface type cavity, a detailed description of the electrostatic potential, and parameterizes the cavity/ dispersion contributions based on the surface area. The COnductor-like Screening... 

COSMO-RS conductor-like screening model for realistic solvation... 

In 1995, one of the authors (A.K.) introduced the state of a molecule embedded in a perfect conductor as an alternative reference state, which is almost as clean and simple as the vacuum state. In this state the conductor screens all long-range Coulomb interactions by polarization charges on the molecular interaction surface. Thus, we have a different reference state of noninteracting molecules. This state may be considered as the North Pole of our globe. Due to its computational accessibility by quantum chemical calculations combined with the conductor-like screening model (COSMO) [21] we will denote this as the COSMO state. 

Klamt, A. Conductor-like screening model for real solvents a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99, 2224-2235. 

D. M. Dolney, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, A universal solvation model based on the conductor-like screening model, J. Comput. Chem. 21 340 (2000). 

E-B. A model solution to the electrostatic problem, e.g., the Generalized Bom Approximation or a conductor-like screening solution. 

In addition to these external electric or magnetic field as a perturbation parameter, solvents can be another option. Solvents having different dielectric constants would mimic different field strengths. In the recent past, several solvent models have been used to understand the reactivity of chemical species [55,56]. The well-acclaimed review article on solvent effects can be exploited in this regard [57]. Different solvent models such as conductor-like screening model (COSMO), polarizable continuum model (PCM), effective fragment potential (EFP) model with mostly water as a solvent have been used in the above studies. 

Conductor-like screening model (COSMO) is one of variants of PCM method [29]. In this method, the cavity is considered to be embedded in a conductor with an infinite dielectric constant [29]. An extension to this method, called COSMO-RS... 

Conductor-like screening model for real solvenfs COSMO-RS... 

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