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- 2023
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Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(
- Contribution to journal › Article
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Mark
Synthesis of phosphine derivatives of [Fe2(CO)6(μ-sdt)] (sdt = SCH2SCH2S) and investigation of their proton reduction capabilities
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- Contribution to journal › Article
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Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
(
- Contribution to journal › Article
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Mark
Ground State Configurations and Metastable Phases of Charged Linear Rods
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- Contribution to journal › Article
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
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- Contribution to journal › Article
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Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
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Mark
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
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- Contribution to journal › Article
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Mark
Using Cluster Theory to Calculate the Experimental Structure Factors of Antibody Solutions
(
- Contribution to journal › Article