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- 2011
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Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
(
- Contribution to journal › Article
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Mark
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
(
- Contribution to journal › Article
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Mark
Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
(
- Contribution to journal › Article
-
Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
(
- Contribution to journal › Article
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Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
(
- Contribution to journal › Article