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- 2024
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Mark
C-H Bond Oxidation by MnIV-Oxo Complexes : Hydrogen-Atom Tunneling and Multistate Reactivity
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- Contribution to journal › Article
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Mark
Collective wavefunction of Yrast states in 50Cr
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- Contribution to journal › Article
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Mark
Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins
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- Contribution to journal › Article
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
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- Contribution to journal › Article
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Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
(
- Contribution to journal › Article
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Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
(
- Contribution to journal › Article
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Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
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- Contribution to journal › Article
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Mark
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)