6533b860fe1ef96bd12c3c0e
RESEARCH PRODUCT
Dependence of the energy of water molecules in clusters upon hydrogen bonds: a Hirshfeld study
Christian Van AlsenoyPatrick SenetAlisa Krishtalsubject
Inorganic ChemistryChemistryHydrogen bondComputational chemistryChemical physicsChemistryMoleculePhysical and Theoretical ChemistryPhysics::Chemical PhysicsEnergy (signal processing)description
Abstract: The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-03-01 | Synthesis and reactivity in inorganic and metal-organic chemistry |