Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

Keyphrases

• Density Functional Tight Binding 100%
• QM-MM 100%
• Proton-coupled Electron Transfer 100%
• Electron Transfer Reaction 66%
• Reaction Coordinate 33%
• Quantum Mechanics 33%
• Third Order 33%
• Thermodynamic Characteristics 33%
• Energy Barrier 33%
• Mean Force 33%
• Enhanced Sampling 33%
• Kinetic Characteristics 33%
• Molecular Mechanics 33%
• Concerted Mechanism 33%
• Perturbed Equation 33%
• Order Density 33%
• Sequential Mechanisms 33%
• Mulliken Charges 33%

Biochemistry, Genetics and Molecular Biology

• Electron Transport 100%
• Molecular Mechanic 33%
• Complex System 33%
• Quantum Theory 33%

Chemistry

• Electron Transport 100%
• Energy Barrier 33%
• Molecular Mechanic 33%
• Quantum Theory 33%