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- W2027843862 abstract "Equilibrium structures for oxygen and carbon monoxide complexes of iron porphyrin (FeP), computed with Car-Parrinello molecular dynamics, are in agreement with experimental data of heme models. In addition, we provide information on binding energies and spin-structure relationships, helping to understand the chemistry of the heme prosthetic group." @default.
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- W2027843862 date "1997-06-01" @default.
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- W2027843862 title "A density functional study of iron-porphyrin complexes" @default.
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- W2027843862 doi "https://doi.org/10.1016/s0009-2614(97)00492-2" @default.
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