Nature

Improving the efficiency of ab initio electronic-structure calculations by deep learning

A deep neural network method is developed to learn the density functional theory (DFT) Hamiltonian as a function of atomic structure. This approach provides a solution to the accuracy–efficiency ...
Nature

A dispersion-corrected DFT calculation on the drug delivery of Bezafibrate using pectin biopolymer

This study investigates the potential interaction of the antihyperlipidemic drug Bezafibrate with Pectin for drug delivery applications, using density functional theory (DFT) calculations. A detailed ...
C&EN

Machine learning helps improve accuracy and efficiency of small-molecule calculations

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
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)

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