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- 2024
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Mark
Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins
(
- Contribution to journal › Article
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Mark
H2 formation from the E2–E4 states of nitrogenase
(
- 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
QM/MM study of the catalytic reaction of aphid myrosinase
(
- 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
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(
- 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
A multi-scale numerical approach to study monoclonal antibodies in solution
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- Contribution to journal › Article
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Mark
Charge photogeneration dynamics in non-fullerene polymer solar cells with fluorinated and non-fluorinated acceptors
(
- Contribution to journal › Article
- 2023
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Mark
Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
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- 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
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
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
(
- Contribution to journal › Article
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Mark
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
(
- Chapter in Book/Report/Conference proceeding › Book chapter