Computational Chemistry
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- 2024
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H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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A multi-scale numerical approach to study monoclonal antibodies in solution
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- Contribution to journal › Article
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Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
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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