PCM and SM8T continuum solvation models are used to study the temperature dependency
of a set of amines in the temperature range 273–393 K using density functional theoretical …

The temperature sensitivity of p K a values for a data set of 10 amino acids and 5 carboxylic
acids is studied using PCM and SM8T continuum solvation models coupled with density …

A study on the explicit and implicit solvation models for calculation of solvation free energy of
ions and p K a of amino acids presented recently [Gupta, M.; J. Chem. Theory. Comput …

The carbamate stability constant for a data set of 10 amino acids, having potential for being
postcombustion CO2 capture (PCC) solvents, has been calculated using various implicit and …

The study of the Explicit Solvation Shell Model (ESS) presented recently [da Silva, EF;
Svendsen, HF; Merz, KMJ Phys. Chem. A 2009, 113, 6404.] for calculation of solvation free …

Thermodynamic properties and carbamate stability constants (Kc) for a dataset of 25 amines
and alkanolamines, with desirable post combustion CO 2 capture (PCC) solvent properties …

The ability to predict the thermodynamic properties of amine species in CO2-loaded
aqueous solutions, including their deprotonation (p K a) and carbamate to bicarbonate …

The proton affinities (PAs), gas-phase basicities (GBs), and pKas for ammonia and 18 alkyl
amines were investigated by using Hartree–Fock (HF), perturbation (MP2), and density …

Methanol is a widely used solvent for chemical reactions and has solvation properties
similar to those of water. However, the performance of continuum solvation models in this …

A significant effort is under way to identify improved solvents for carbon dioxide (CO 2)
capture by chemisorption. We develop a predictive framework that is applicable to aqueous …