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- Density functional calculations 631
- Density Functional Theory 97
- DFT 171
- Dicopper 12
- dicopper 97
- Diels–Alder reaction 83
- Diiron complexes 24
- Diruthenium 11
- Electronic structure 175
- Enantioselectivity 50
- Enzyme catalysis 58
- External electric-field catalysis 24
- Fullerenes 300
- fumitremorgin B endoperoxidase 51
- Halogens 20
- Heterocycles 60
- Heterogeneous catalysis 27
- High-Valent Metal Complexes 84
- High-valent transition-metal complexes 2
- Homogeneous catalysis 219