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Updated: May 10, 2025

Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
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Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase

Published on: December 4, 2017

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探索DFT热化学对铁素模型复合体[CH3S4Fe2IIIS2H]的质子化状态的高灵敏度

Victor P Vysotskiy1, Ulf Ryde1

  • 1Department of Computational Chemistry, Lund University, Chemical Centre, SE-22100 Lund, Sweden.

The Journal of chemical physics
|April 22, 2025
PubMed
概括

铁硫复合体的精确热化学需要仔细选择密度函数理论 (DFT) 方法. r2SCAN,B3LYP和B97-1函数,以及密度校正的DFT和随机相近似,显示出可靠计算的希望.

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