Chemistry World

AI agents set to democratise computational chemistry

Large language models are powering a new generation of AI agents that could transform computational chemistry from 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 ...
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!

DFT Calculation of CH4 Decomposition (IMAGE)

Disclaimer: AAAS and EurekAlert! are not responsible for the accuracy of news releases posted to EurekAlert! by contributing institutions or for the use of any information through the EurekAlert ...