This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …

The COSMO-SAC model has been revised for a better description of the nonideality of liquid
mixtures, and thus more accurate predictions of both vapor–liquid equilibrium (VLE) and …

The quantum mechanical SMD continuum universal solvation model can be applied to
predict the free energy of solvation of any solute in any solvent following specification of …

The COSMO-SAC modeling approach has found wide application in science as well as in a
range of industries due to its good predictive capabilities. While other models for liquid …

Transport properties include the thermal conductivity for heat transfer, the viscosity for the
momentum transfer, and the diffusion coefficient for mass transfer. The transport properties …

This paper presents the theoretical screening of 23 low-cost deep eutectic solvents (DESs)
as absorbents for effective removal of the main impurities from biogas streams using a …

A modified COSMO-SAC model is presented to calculate thermodynamic properties of pure
fluids and mixtures using statistical thermodynamics and the surface charge density of each …

COSMO‐based activity coefficient models have become an interesting alternative to the
prediction of the behavior of substances in mixture. These models depend on the pure …

Infinite-dilution activity coefficients (IDAC) can be used to predict, for example, the behavior
of liquid− liquid equilibrium or to determine parameters for excess Gibbs free energy …