Crystal Structure Predictions for 4-Amino-2,3,6-trinitrophenol Using a Tailor-Made First-Principles-Based Force Field

Physics & Astronomy

• field theory (physics) 79%
• crystal structure 61%
• predictions 41%
• potential energy 21%
• molecules 20%
• lattice energy 17%
• intermolecular forces 17%
• multipoles 12%
• monomers 11%
• perturbation theory 10%
• density functional theory 9%
• simulation 9%
• electronic structure 9%
• computer programs 9%
• molecular dynamics 9%
• physics 8%
• expansion 8%
• symmetry 7%
• interactions 5%
• energy 3%

Engineering & Materials Science

• Crystal structure 100%
• Discrete Fourier transforms 84%
• Potential energy surfaces 36%
• Molecules 32%
• Density functional theory 16%
• Electronic structure 16%
• Monomers 13%
• Physics 9%
• Computer simulation 6%

Chemical Compounds

• Force 52%
• Crystal Structure 38%
• Potential Energy Surface 24%
• Multipole 17%
• Intermolecular Potential 17%
• Crystal Energy 16%
• Perturbation Theory 15%
• Molecular Dynamics 9%
• Electronic State 9%
• Density Functional Theory 8%
• Monomer 7%
• Energy 6%