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density functional theory

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  • Getting the right spin on Fe-complexes

    In a study published in Journal of Chemical Theory and Computation, researchers indicate density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe–Porphyrin complex.
  • Hyeondeok Shin

    Physicist & computational scientist with expertise in chemistry, condensed matter physics, & computational physics. He specializes in methods & applications of Density Functional Theory, Quantum Chemistry, & Quantum Monte Carlo for functional materials.