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- 2011
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Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
(
- Contribution to journal › Article
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Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
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- Contribution to journal › Article
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Mark
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
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- Contribution to journal › Article
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Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
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- Contribution to journal › Article
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Mark
Conformational Dependence of Isotropic Polarizabilities
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- Contribution to journal › Article
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Mark
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
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- Contribution to journal › Article
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Mark
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
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- Contribution to journal › Article
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Mark
On the Convergence of QM/MM Energies
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- Contribution to journal › Article
- 2010
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Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
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- Contribution to journal › Article
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Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
(
- Contribution to journal › Article