On the entropy cost of making solvates
Aurora J. Cruz‐Cabeza, S. E. Wright, Alessia Bacchi
Abstract
and is entirely dependent on the nature of the liquid component and the temperature of solvate formation. A link is found between a low entropy cost and a higher likelihood for a solvent to make solvates.
Topics & Concepts
ChemistryComputer scienceMachine Learning in Materials ScienceAdvanced Thermodynamics and Statistical MechanicsComputational Drug Discovery Methods