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- 2023
-
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(2023)
In Journal of Physical Chemistry A
127(47).
p.9974-9984
- Contribution to journal › Article
-
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(2023)
In The Journal of chemical physics
159(4).
- Contribution to journal › Article
- 2022
-
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(2022)
In Angewandte Chemie (International edition)
61(39).
- Contribution to journal › Article
-
Factors influencing kinesiophobia during the “blanking period” after radiofrequency catheter ablation in patients with atrial fibrillation by the fear-avoidance model
(2022)
In International Journal of Cardiology
363.
p.49-55
- Contribution to journal › Article
- 2020
-
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(2020)
In Journal of Catalysis
391.
p.247-259
- Contribution to journal › Article
-
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(2020)
In Journal of Biological Inorganic Chemistry
25(6).
p.847-861
- Contribution to journal › Article
-
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(2020)
In Journal of Biological Inorganic Chemistry
25(3).
p.521-540
- Contribution to journal › Article
-
What Is the Structure of the E4 Intermediate in Nitrogenase?
(2020)
In Journal of Chemical Theory and Computation
16.
p.1936-1952
- Contribution to journal › Article
-
Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
(2020)
In Acta Crystallographica Section D: Structural Biology
76.
p.1145-1156
- Contribution to journal › Article
-
Computational Studies of Nitrogenase
(2020)
- Thesis › Doctoral thesis (compilation)