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- Density functional calculations 10020
- density functional theory 382
- descriptors 3047
- DFT 554
- dft 128
- DFT benchmarking 129
- DFT calculations 96
- Diamination 26
- Diazo compounds 34
- Dications 216
- diene 47
- Differential Mobility Spectrometry 45
- Dimerization 179
- Dipole 2492
- DLPNO-CCSD(T) 506
- DLPNO-CCSDT 3
- double-ended method 616
- Droplet Acceleration 2
- Dyes/Pigments 45
- dysprosium 36