Figure 2 Performance of TaPc/C3N4 catalysts (a) the relationship of metal contains (Ta wt%), propylene yield and TOF of TaPc/C3N4 catalysts after 4h in 350℃; (b) lifetime of TaPc/C3N4 (0.08wt%) at ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...

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