United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones
Valeria García-Melgarejo, Edgar Núñez-Rojas, José Alejandre
Topics & Concepts
Chemistryvan der Waals forcePolarSolubilityThermodynamicsAqueous solutionHydrogen bondHydrocarbonChemical polarityDiffusionMolecular dynamicsPhysical chemistryComputational chemistryMoleculeOrganic chemistryAstronomyPhysicsPhase Equilibria and ThermodynamicsSpectroscopy and Quantum Chemical StudiesThermodynamic properties of mixtures