Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules

Chemistry

• DFT-B3LYP Calculation 100%
• Molecule 100%
• Density 100%
• Thr-Asp 66%
• Chemical Bond 66%
• Structure 66%
• Energy 66%
• Error 66%
• Density Functional Theory 33%
• Nanocarrier 33%
• Molecular Electronics 33%
• Rotaxane 33%
• Catenane 33%

INIS

• molecules 100%
• comparative evaluations 66%
• energy 66%
• excitation 66%
• density 66%
• errors 66%
• density functional method 66%
• functionals 66%
• in vivo 33%
• drugs 33%
• distance 33%
• recommendations 33%
• nanotechnology 33%
• corrections 33%
• interaction range 33%

Earth and Planetary Sciences

• Molecule 100%
• Excitation 66%
• Functionals 66%
• Error 66%
• Density Functional Theory 33%
• Nanotechnology 33%
• Molecular Electronics 33%
• Drug 33%
• Area 33%
• Binding 33%
• Impact 33%
• Medium 33%
• Improvement 33%
• Distance 33%
• Recommendation 33%
• Criterion 33%
• Correction 33%