Ab initio molecular dynamics simulation of the solvation and transport of H₃O⁺ and OH^- ions in water

Keyphrases

• Hydronium Ion 100%
• Solvation 100%
• Ab Initio Molecular Dynamics Simulation 100%
• Proton Transfer 66%
• Excess Protons 66%
• Rate-limiting Step 33%
• 4-fold 33%
• Solvation Shell 33%
• Diffusion Rate 33%
• Liquid Water 33%
• Open Complex 33%
• Molecular Dynamics Method 33%
• Proton Hole 33%
• Ab Initio Molecular Dynamics 33%
• H2O Molecule 33%

Biochemistry, Genetics and Molecular Biology

• Solvation 100%
• Ab-Initio Molecular Dynamics 100%
• Dynamics 50%
• Proton Transport 50%
• Diffusivity 25%

Chemistry

• Molecular Dynamics 100%
• Solvation 100%
• Proton Transfer 50%
• Hydrogen 25%
• Liquid Water 25%