Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

Chemical Compounds

• Benzoquinone 86%
• Redox Potential 70%
• Gibbs Free Energy 55%
• Molecular Dynamics 54%
• Density Functional Theory 45%
• Error 33%
• Oxidation Reaction 19%
• 1,4-benzoquinone 19%
• Proton 19%
• Acid Dissociation Constant 17%
• Hydroquinone 15%
• Behavior as Electrode 14%
• Quinone 14%
• Deprotonation 13%
• Dehydrogenation 13%
• Dissociation 10%
• Length 8%
• Modification 8%
• Electron Particle 7%
• Hydrogen 7%
• Energy 6%
• Reduction 6%
• Time 5%
• Acid 5%
• Application 4%

Physics & Astronomy

• quinones 100%
• free energy 59%
• density functional theory 56%
• molecular dynamics 52%
• acidity 40%
• oxidation 32%
• insertion 28%
• protons 19%
• dehydrogenation 18%
• electrodes 18%
• approximation 15%
• constrictions 13%
• acids 13%
• dissociation 12%
• hydrogen 9%
• electrons 6%
• energy 4%