EurekAlert!

An AI–DFT integrated framework accelerates materials discovery and design

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...
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 ...
Mirage News

AI-DFT Framework Speeds Up Materials Discovery

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...
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 ...