Microsolvation of triazole in water: structural and energetic behaviors
Awatef Hattab, Alhadji Malloum, Jeanet Conradie, Nino Russo
Abstract
Variations of the hydration free energy and enthalpy as a function of the cluster size at room temperature.
Topics & Concepts
SolvationChemistryEnthalpyMoleculeDensity functional theoryComputational chemistryThermodynamicsStandard enthalpy of formationImplicit solvationRange (aeronautics)Standard enthalpy change of formationLinear relationshipAtmospheric temperature rangePhysical chemistryEnergetic materialAbsolute deviationSolvation shellTotal energyPotential energy surfaceActivation energyThermochemistryPotential energyNanotechnology research and applications