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- 2023
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Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
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Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- Contribution to journal › Debate/Note/Editorial
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Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
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- Contribution to journal › Article
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Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
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- Contribution to journal › Article
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N2 binding to the E0–E4 states of nitrogenase
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- Contribution to journal › Article
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Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
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- Contribution to journal › Article
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Histidine oxidation in lytic polysaccharide monooxygenase
2023) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
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Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
2023) In Inorganic Chemistry(
- Contribution to journal › Article