Proton dynamics in a single H₂O confined in a Buckyball

Keyphrases

• H2O Molecule 100%
• Proton Dynamics 100%
• Buckyball 100%
• Hydrogen Bond (H-bond) 100%
• Temperature Effect 50%
• Density Functional Theory 50%
• Fullerene 50%
• Vibrational Frequencies 50%
• Water Ice 50%
• Liquid Water 50%
• C60 Molecule 50%
• B3LYP 50%
• Frequency Spectrum 50%
• Vibrational Spectra 50%
• PBE0 50%
• Zero Point 50%
• H-value 50%
• Deep Inelastic Neutron Scattering 50%
• Atomic Kinetic Energy 50%
• High-frequency Mode 50%
• Ice XI 50%
• PBE0 Functional 50%
• B3LYP Functional 50%
• Agreement with Experiments 50%

Chemistry

• Fullerene 100%
• Hydrogen Bonding 66%
• DFT-B3LYP Calculation 66%
• Kinetic Energy 33%
• Inelastic Neutron Scattering 33%
• Vibrational Frequency 33%
• Liquid Water 33%
• Density Functional Theory Approaches 33%
• Vibrational Spectra 33%