Postcombustion CO2 Capture Solvent Characterization Employing the Explicit Solvation Shell Model and Continuum Solvation Models.
Gupta M, da Silva EF, Svendsen HF.
Gupta M, et al.
J Phys Chem B. 2016 Sep 1;120(34):9034-50. doi: 10.1021/acs.jpcb.6b04049. Epub 2016 Aug 12.
J Phys Chem B. 2016.
PMID: 27462837
A study on the explicit and implicit solvation models for calculation of solvation free energy of ions and pKa of amino acids presented recently [ Gupta , M. ; J. Chem. THEORY: Comput. 2013 , 9 , 5021 - 5031 ] is extended for the study of amines and alkanolamines. . …
A study on the explicit and implicit solvation models for calculation of solvation free energy of ions and pKa of amino acids presented rece …