Computational Chemistry
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- 2024
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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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Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes
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- Contribution to journal › Scientific review
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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
A comprehensive exploration of structural and electronic properties of molybdenum clusters
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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
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
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- Contribution to journal › Article
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Mark
Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C∧N∧C) Pincer Ligand─A Comparative Study
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- Contribution to journal › Article
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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
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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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
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- Contribution to journal › Article
- 2023
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Mark
N2 binding to the E0–E4 states of nitrogenase
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- Contribution to journal › Article
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Mark
Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
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- Contribution to journal › Article
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Mark
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
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- Contribution to journal › Article
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Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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Mark
Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
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- Contribution to journal › Article
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Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- Contribution to journal › Debate/Note/Editorial
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Mark
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
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- Contribution to journal › Article
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Mark
Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
(
- Contribution to journal › Article