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- 2011
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Mark
Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique
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- Contribution to journal › Article
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
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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
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
Investigation at Residue Level of the Early Steps during the Assembly of Two Proteins into Supramolecular Objects
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- 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
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
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- Contribution to journal › Article
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Mark
Classical van der Waals interactions between spherical bodies of dipolar fluid
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- Contribution to journal › Article