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- De novo Protein Design 273
- Dehydrogenation 22
- Denitrification 15
- Density functional calculations 1937
- density functional theory 382
- DFT 482
- dft 128
- DFT benchmarking 129
- Diamination 26
- Dications 216
- Differential Mobility Spectrometry 45
- Dipole 2491
- DLPNO-CCSDT 3
- Droplet Acceleration 2
- Dyes/Pigments 1
- electrocatalysis 169
- electron transfer 110
- electronic metal-support interactions 110
- Electronic Population 2491
- Electronic structure 75