Application of London-type dispersion corrections in solid-state density functional theory for predicting the temperature-dependence of crystal structures and terahertz spectra

Engineering & Materials Science

• Density functional theory 100%
• Crystal structure 86%
• Polymorphism 84%
• Oxalic acid 53%
• Molecular crystals 33%
• Temperature 26%
• Vibrational spectra 26%
• Cryogenics 17%
• Geometry 10%

Physics & Astronomy

• oxalic acid 65%
• crystal structure 52%
• density functional theory 51%
• solid state 50%
• temperature dependence 43%
• cryogenics 20%
• low frequencies 15%
• optimization 14%
• geometry 12%
• room temperature 12%
• cells 12%
• crystals 10%
• interactions 8%
• simulation 8%

Chemical Compounds

• Oxalic Acid 45%
• Density Functional Theory 41%
• Crystal Structure 33%
• Molecular Crystal 27%
• Cryogenics 24%
• Application 21%
• Simulation 14%
• Ambient Reaction Temperature 12%
• Mixture 9%