Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters
Mini Bharati Ahirwar, Nalini D. Gurav, Shridhar R. Gadre, Milind M. Deshmukh
Abstract
. Importantly, the shell model has a huge computational time advantage over the actual MTA-based method and it requires only modest hardware.
Topics & Concepts
Solvation shellCooperativityShell (structure)Hydrogen bondChemistryMoleculeHydrogen fluorideMolecular dynamicsComputational chemistryChemical physicsAtomic physicsMaterials sciencePhysicsSolvationInorganic chemistryOrganic chemistryBiochemistryComposite materialAdvanced Chemical Physics StudiesCrystallography and molecular interactionsInorganic Fluorides and Related Compounds