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- 2008
-
Mark
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
-
Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2007
-
Mark
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
(
- Contribution to journal › Scientific review
-
Mark
The role of axial ligands for the structure and function of chlorophylls
(
- Contribution to journal › Article
-
Mark
Performance of density functionals for first row transition metal systems
(
- Contribution to journal › Article
-
Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- Contribution to journal › Article
-
Mark
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
(
- Contribution to journal › Article
-
Mark
Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
(
- Contribution to journal › Article
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Mark
General transition-state force field for cytochrome p450 Hydroxylation
(
- Contribution to journal › Article
-
Mark
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
(
- Contribution to journal › Article