Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

Ingeniería y ciencia de los materiales

• Transition metals 100%
• Oxidation-Reduction 89%
• Molecular dynamics 76%
• Solvation 72%
• Entropy 57%
• Acetonitrile 36%
• Free energy 27%
• Electrostatics 24%
• Atoms 23%
• Molecules 22%
• Thermodynamics 19%
• Computer simulation 12%
• Experiments 8%

Compuestos químicos

• Redox Potential 65%
• Solvation 58%
• Entropy 55%
• Molecular Dynamics 50%
• Transition Element 49%
• Simulation 42%
• Electrostatic Potential 35%
• Reduction Potential 35%
• Aqueous Solution 35%
• Gibbs Free Energy 25%
• Acetonitrile 24%
• Application 21%
• Thermodynamics 21%
• Solvent 15%
• Molecule 11%

Física y astronomía

• aqueous solutions 62%
• transition metals 56%
• entropy 49%
• molecular dynamics 49%
• methodology 41%
• solvation 37%
• acetonitrile 21%
• functionals 15%
• free energy 13%
• simulation 12%
• electrostatics 12%
• deviation 12%
• thermodynamics 11%
• estimates 9%
• molecules 9%
• atoms 8%