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- 2024
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Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
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- Contribution to journal › Article
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
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Mark
H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
- 2023
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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
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
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
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- Contribution to journal › Article
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Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- 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
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- 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