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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
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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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
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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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
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
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Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(
- 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
- 2022
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Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review