Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation

Physics & Astronomy

• electrostatics 67%
• molecular dynamics 64%
• composite materials 54%
• profiles 48%
• simulation 33%
• self consistent fields 30%
• phosphates 29%
• mesh 27%
• artifacts 27%
• cut-off 24%
• grids 24%
• dissociation 24%
• orbitals 20%
• nuclei 19%
• interactions 11%

Chemical Compounds

• Ethoxide 77%
• Molecular Dynamics 65%
• Simulation 56%
• Composite Material 44%
• Force 40%
• Atomic Orbital 36%
• Phosphoryl 33%
• Transesterification 29%
• Electron Density 27%
• Phosphate 19%
• Environment 16%
• Solvent 13%

Engineering & Materials Science

• Molecular dynamics 100%
• Electrostatics 94%
• Composite materials 51%
• Computer simulation 48%
• Carrier concentration 42%
• Transesterification 37%
• Phosphates 34%
• Fourier transforms 29%
• Experiments 10%