Computational Chemistry
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- 2024
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Mark
Perspective: multi-configurational methods in bio-inorganic chemistry
(
- Contribution to journal › Scientific review
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Mark
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
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- Contribution to journal › Article
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Mark
H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
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- Contribution to journal › Article
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Mark
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
(
- Contribution to journal › Article
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
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Mark
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
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- Contribution to journal › Article
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Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
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Mark
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study
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- Contribution to journal › Article
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Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
(
- Contribution to journal › Article