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- 2023
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Mark
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(
- Contribution to journal › Article
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Mark
N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
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Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
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- Contribution to journal › Article
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
- 2022
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Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
(
- Contribution to journal › Article
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Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
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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
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(
- Contribution to journal › Article
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Mark
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
(
- Contribution to journal › Article
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Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
(
- Contribution to journal › Article