Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation

Engineering & Materials Science

• Density functional theory 93%
• Quantum theory 91%
• Chemical reactivity 24%
• Relaxation time 10%
• Free energy 9%
• Enzymes 9%
• Electrostatics 8%
• Distribution functions 8%
• Molecules 7%
• Polymers 5%
• Liquids 5%

Physics & Astronomy

• quantum mechanics 57%
• density functional theory 48%
• reactivity 15%
• variational principles 8%
• enzymes 8%
• radial distribution 8%
• free energy 6%
• degrees of freedom 6%
• distribution functions 6%
• relaxation time 6%
• electrostatics 5%
• costs 5%
• formalism 5%

Chemical Compounds

• Molecular Mechanic 61%
• Quantum Theory 19%
• Mechanics 17%
• Chemical Reactivity 16%
• Density Functional Theory 9%
• Hypochlorite 9%
• Solvent 7%
• Gibbs Free Energy 5%
• Error 5%