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- 3+2 cycloaddition 129
- Ab initio calculations 22
- Alkynes 129
- Amides 151
- Amides reduction 68
- Biocatalysis 18
- Chiral alcohols 18
- Cluster compounds 129
- CO2 15
- Cobalt 22
- Computational enzymology 18
- Dehydrogenation 22
- Density functional calculations 285
- density functional theory 169
- DFT 15
- DFT benchmarking 129
- electrocatalysis 169
- ferrocene 56
- Gas-phase reactions 27
- Gaussian09 68