Molecular dynamics simulation of proton-coupled electron transfer in solution

Keyphrases

• Bond Model 33%
• Classical Molecular Dynamics 33%
• Classical Molecular Dynamics Simulations 33%
• Dielectric Continuum 33%
• Dynamic Software 33%
• Electron Transfer 33%
• Electron Transfer Reaction 66%
• Explicit Solvent 33%
• Four States 33%
• Free Energy Surface 33%
• Molecular Dynamics 33%
• Molecular Dynamics Simulation 100%
• Molecular Motion 33%
• Nuclear Quantum Effects 66%
• Proton Transfer 33%
• Proton Transfer Reaction 33%
• Proton-coupled Electron Transfer 100%
• Quantum Approach 33%
• Reaction Coordinate 33%
• Reactions in Solution 33%
• Solute 33%
• Solvent Molecules 33%
• Valence Bond 33%
• Well-defined 33%

Chemistry

• Bond Model 20%
• Dielectric Material 20%
• Electron Transfer 100%
• Electron Transport 100%
• Hydrogen 20%
• Molecular Dynamics 100%
• Proton Transfer 40%
• Surface Free Energy 20%
• Transfer Reaction 40%

Biochemistry, Genetics and Molecular Biology

• Adiabaticity 20%
• Dynamics 100%
• Electron Transport 100%
• Motion 20%
• Proton Transport 40%
• Solution and Solubility 100%
• Surface Property 20%