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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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Collective wavefunction of Yrast states in 50Cr
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- Contribution to journal › Article
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Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins
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- Contribution to journal › Article
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QM/MM study of the catalytic reaction of aphid myrosinase
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- Contribution to journal › Article
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Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
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- Contribution to journal › Article
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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
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- Contribution to journal › Article
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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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A multi-scale numerical approach to study monoclonal antibodies in solution
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- Contribution to journal › Article
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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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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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H2 formation from the E2–E4 states of nitrogenase
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- Contribution to journal › Article
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Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
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- Contribution to journal › Article
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Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
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- Contribution to journal › Article
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QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
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Mark
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
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- Contribution to journal › Article
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Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
2024) In Chemical Science(
- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
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- Contribution to journal › Article
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Aβ Oligomer Dissociation Is Catalyzed by Fibril Surfaces
2024) In ACS Chemical Neuroscience(
- Contribution to journal › Article
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Mark
Excited-state dynamics of 4-hydroxyisoindoline-1,3-dione and its derivative as fluorescent probes
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- Contribution to journal › Article