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- 2024
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Mark
Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H2O2- versus O2-Activation
- Contribution to journal › Article
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
- Contribution to journal › Article
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Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
- Contribution to journal › Article
- 2023
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Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
- Contribution to journal › Article
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Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
- Contribution to journal › Article
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Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
- Contribution to journal › Debate/Note/Editorial
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Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
- Contribution to journal › Article
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Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
- Contribution to journal › Article
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Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
- Contribution to journal › Article
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Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
- Contribution to journal › Article
