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- 2014
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Mark
The neutron structure of urate oxidase resolves a long-standing mechanistic conundrum and reveals unexpected changes in protonation.
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- Contribution to journal › Article
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Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
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- Contribution to journal › Article
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Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
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- Contribution to journal › Article
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Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
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- Contribution to journal › Article
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Mark
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
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- Contribution to journal › Scientific review
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Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
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- Contribution to journal › Article
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Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
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- Contribution to journal › Article
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Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
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- Contribution to journal › Article
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Mark
A fundamental view of enthalpy-entropy compensation
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- Contribution to journal › Article
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Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
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- Contribution to journal › Article