Ab initio studies on the structural and dynamical properties of ice

Keyphrases

• Structural Properties 100%
• Dynamical Properties 100%
• Ab Initio Study 100%
• Ice VII 100%
• Equation of State 50%
• Phase Transition 50%
• Low Pressure 50%
• Cubic Ice 50%
• Ab Initio Molecular Dynamics 50%
• Phonon Spectrum 50%
• Local Density Approximation 50%
• High-pressure Phase 50%
• Ice Phase 50%
• Isotope Effect 50%
• Symmetrization 50%
• Ultra-soft Pseudo-potential 50%
• Hydrogen Bond Symmetrization 50%
• Ice X 50%
• Dense Phase 50%
• Velocity Autocorrelation Function 50%
• Phonon Frequencies 50%
• Gradient Correction 50%
• X-family 50%
• Hydrogen Bond (H-bond) 50%
• Modes Softening 50%
• Ice-ice 50%

Chemistry

• Hydrogen Bonding 100%
• Phonon 100%
• Normal Modes 50%
• Molecular Dynamics 50%
• Local-Density Approximation 50%
• Pseudopotential 50%
• Velocity Autocorrelation Function 50%
• Isotope Effect 50%
• Equations of State 50%
• Hyperbarism 50%