CU Boulder News & Events

Density functional theory

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 ...
EurekAlert!

Figure 4 DFT calculation for activating methane of TaPc/C3N4. (a) the optimized structure of bridge N-CH2-Ta; (b)(c) The superior pathway Gibbs energy scheme with each step ...

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 ...
C&EN

Machine learning helps density functional theory model molecules accurately

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...
C&EN

Density functional theory error discovered

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 ...
EurekAlert!

DFT Calculation of CH4 Decomposition (IMAGE)

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