Density functionals with broad applicability in chemistry

Keyphrases

• Alkene Isomerization 25%
• Aromatic Alkenes 25%
• Aromatic Stacking 25%
• Aromatic Stacking Interactions 25%
• Aromatics 50%
• B3LYP 50%
• Barrier Height 75%
• Bond Dissociation Energy 25%
• Charge-transfer Excited State 25%
• Computational Chemistry 25%
• Conformational Energy 25%
• Correlation Energy 75%
• Density Functional 100%
• Density Functional Theory 25%
• Density Gradient 25%
• Difficult Cases 25%
• Electron Density 25%
• Electronic Excitation Energy 25%
• Exact Constraint 25%
• Excellent Performance 25%
• Gas Limit 25%
• Good Accuracy 25%
• Good for 25%
• Grubbs 25%
• Hartree-Fock Exchange 75%
• Hybrid Functional 25%
• Isomerization Energies 25%
• Kinetic Energy Density 25%
• Kinetic Interaction 25%
• Large Systems 50%
• Local Functionals 100%
• M05-2X 75%
• M06-2X 100%
• M06-HF 75%
• Main Group Chemistry 50%
• Metal Bond 25%
• Multireference 25%
• Noncovalent Interactions 50%
• Olefin Metathesis 25%
• Popular 50%
• Range Correlation 50%
• Reaction Barrier Heights 25%
• Ruthenium Catalyst 25%
• Rydberg 50%
• Self-correlation 25%
• Self-interaction 25%
• Spin Density 50%
• Spin Kinetics 25%
• Spin-down 25%
• Spin-up 25%
• Thermochemistry 100%
• Uniform Electron Gas 25%
• Up-Down 25%
• Valence 25%
• Valence Transfer 25%
• Van Der Waals Attraction 25%

Chemistry

• Alkane 25%
• Alkene 25%
• Chemistry 100%
• Computational Chemistry 25%
• Density Functional Theory 25%
• DFT-B3LYP Calculation 50%
• Dissociation Energy 25%
• Electron Correlation Energy 75%
• Electron Density 25%
• Electron Gas 25%
• Electronic Excitation 25%
• Excited State 25%
• Ground State 25%
• Isomerization 25%
• Kinetic Energy 25%
• Main Group Chemistry 50%
• Ruthenium 25%
• Thermochemistry 100%
• Transition Element 50%
• Transition Metals 100%

Material Science

• Carrier Concentration 14%
• Density 100%
• Energy Density 14%
• Ruthenium 14%
• Transition Metal 85%