Thermodynamic and structural description of relative solubility of the flavonoid rutin by DFT calculations and molecular dynamics simulations
Haroldo C. Da Silva, Andrew S. Paluch, Luciano T. Costa, Wagner B. De Almeida
Topics & Concepts
SolubilitySolvationChemistrySolventThermodynamicsSolvent effectsHildebrand solubility parameterGibbs free energyComputational chemistryMolecular dynamicsRutinDensity functional theoryPhysical chemistryOrganic chemistryAntioxidantPhysicsSpectroscopy and Quantum Chemical StudiesFree Radicals and AntioxidantsCrystallization and Solubility Studies