Using Car-Parrinello simulations and microscopic order descriptors to reveal two locally favored structures with distinct molecular dipole moments and dynamics in ambient liquid water
Ioannis Skarmoutsos, Giancarlo Franzese, E. Guàrdia
Topics & Concepts
SupercoolingDipoleMolecular dynamicsChemical physicsChemistryMoleculeMerge (version control)Hydrogen bondMoment (physics)Molecular physicsComputational chemistryPhysicsThermodynamicsClassical mechanicsOrganic chemistryComputer scienceInformation retrievalSpectroscopy and Quantum Chemical StudiesMaterial Dynamics and PropertiesNMR spectroscopy and applications