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- 2024
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H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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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
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- Contribution to journal › Article
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QM/MM study of the catalytic reaction of aphid myrosinase
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- Contribution to journal › Article
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Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
- 2023
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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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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
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- Contribution to journal › Article
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Histidine oxidation in lytic polysaccharide monooxygenase
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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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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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Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
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- Contribution to journal › Article