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- 2018
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Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
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- Contribution to journal › Article
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Molecular mechanism of lytic polysaccharide monooxygenases
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- Contribution to journal › Article
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Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
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- Contribution to journal › Article
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Nonclassical Hydrophobic Effect in Micellization : Molecular Arrangement of Non-Amphiphilic Structures
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- Contribution to journal › Article
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Mark
Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
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- Contribution to journal › Article
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
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- Contribution to journal › Article
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Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
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- Contribution to journal › Article
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Mark
Semiempirical breakdown curves of C2N(+) and C3N(+) molecules; application to products branching ratios predictions of physical and chemical processes involving these adducts
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- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
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- Contribution to journal › Article
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Mark
The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study
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- Contribution to journal › Article