Understanding 2D-IR Spectra of Hydrogenases: A Descriptive and Predictive Computational Study

Understanding 2D-IR Spectra of Hydrogenases: A Descriptive and Predictive Computational Study

[NiFe] hydrogenases are metalloenzymes that catalyze the reversible cleavage of dihydrogen (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi mathvariant="normal">H</mi>...

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Bibliographic Details
Main Authors: Yvonne Rippers, Barbara Procacci, Neil T. Hunt, Marius Horch
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Catalysts
Subjects:
hydrogenase
green hydrogen
bioinorganic catalysis
2D-IR spectroscopy
computational spectroscopy
vibrational anharmonicity
Online Access:https://www.mdpi.com/2073-4344/12/9/988

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