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- 2022
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Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
(
- Contribution to journal › Article
- 2021
-
Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
(
- Contribution to journal › Article
-
Mark
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
- 2020
-
Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(
- Contribution to journal › Article
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(
- Contribution to journal › Article
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Mark
Accurate Backbone 13C and 15N Chemical Shift Tensors in Galectin-3 Determined by MAS NMR and QM/MM : Details of Structure and Environment Matter
(
- Contribution to journal › Article
- 2019
-
Mark
Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
(
- Contribution to journal › Article
- 2018
-
Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
(
- Contribution to journal › Article
-
Mark
Reaction mechanism of metalloenzymes studied by theoretical methods
2018)(
- Thesis › Doctoral thesis (compilation)