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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 ...
Nature

Density Functional Theory in Molecular Spectroscopy and Structure Analysis

Density Functional Theory (DFT) has emerged as an indispensable tool in the study of molecular spectroscopy and structure analysis, providing detailed insights into the electronic and geometric ...
Nature

Density Functional Theory Applications in Coordination Chemistry

Density Functional Theory (DFT) has become an indispensable tool for probing the electronic structure, geometry and reactivity of coordination compounds. By solving the electron density as the ...
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: Density Functional Theory (DFT) calculations of CO₂ hydrogenation on the surfaces of pure iron sulfide and manganese-doped iron sulfide. (IMAGE)

Figure 3: Simulated reaction of metal-doped iron sulfides catalyzing the H₂-driven reduction of CO₂ under various terrestrial hot spring conditions. Figure 4: Density Functional Theory (DFT) ...