Nature

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

High-throughput first-principles calculations using Density Functional Theory (DFT) are finding wide use for screening over candidate materials for a variety of potential applications 1,2,3. Such ...
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 ...
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 ...
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 ...
Nanowerk

Density Functional Theory (DFT) for open-shell molecules: Spin calculations

(Nanowerk News) The review paper on the consideration of spin in density functional theory (DFT), published by the scientists Dr. Christoph Jacob from the Center for Functional Nanostructures (CFN) of ...
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 ...
EurekAlert!

DFT Calculation of CH4 Decomposition (IMAGE)

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