Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges
Sergei F. Vyboishchikov, Alexander A. Voityuk
Abstract
values of extended molecular systems including pharmaceutical and biological molecules.
Topics & Concepts
SolvationAqueous solutionChemistryPolarMoleculeIonPhysical chemistryComputational chemistrySolvation shellOrganic chemistryAstronomyPhysicsFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical StudiesChemical and Physical Properties in Aqueous Solutions