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- 2022
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Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
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- Contribution to journal › Article
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Mark
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies
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- Contribution to journal › Article
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Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
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- Contribution to journal › Article
- 2021
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Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
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- Contribution to journal › Article
- 2019
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Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
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- Contribution to journal › Article
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Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
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- Contribution to journal › Article
- 2012
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Mark
Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System
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- Contribution to journal › Article
- 2011
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Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
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- Contribution to journal › Article
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Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
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- Contribution to journal › Article
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Mark
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
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- Contribution to journal › Article
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Mark
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
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- Contribution to journal › Article
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Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
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- Contribution to journal › Article
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Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
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- Contribution to journal › Article
- 2010
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Mark
Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligand
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- Contribution to journal › Article
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Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
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- Contribution to journal › Article