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- 2024
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Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
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- Contribution to journal › Article
- 2023
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Non-heme FeIV=O complexes supported by four new pentadentate ligands : reactivity towards H- and O-atom transfer processes
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- Contribution to journal › Article
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Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
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- Contribution to journal › Article
- 2022
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QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
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- Contribution to journal › Article
- 2021
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Hg(II) Binding to Thymine Bases in DNA
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- Contribution to journal › Article
- 2020
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Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
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- Contribution to journal › Article
- 2019
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Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands
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- Contribution to journal › Article
- 2016
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Theoretical Study of Phosphodiester Hydrolysis and Transesterification Catalyzed by an Unsymmetric Biomimetic Dizinc Complex.
2016) In Inorganic Chemistry(
- Contribution to journal › Article
- 2015
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Mark
Homoleptic Iron(II) Complexes with the Ionogenic Ligand 6,6'-Bis(1H-tetrazol-5-yl)-2,2'-bipyridine: Spin Crossover Behavior in a Singular 2D Spin Crossover Coordination Polymer.
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- Contribution to journal › Article
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Mark
Nonheme Fe(IV) Oxo Complexes of Two New Pentadentate Ligands and Their Hydrogen-Atom and Oxygen-Atom Transfer Reactions
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- Contribution to journal › Article
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Synthesis, Crystal Structure, and Bonding Analysis of the Hypoelectronic Cubic Phase Ca5Pd6Ge6.
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- Contribution to journal › Article
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AuCd4: A Hume-Rothery Phase with VEC of 1.8 and Icosahedral and Trigonal-Prismatic Clusters as Building Blocks.
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- Contribution to journal › Article
- 2014
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Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
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- Contribution to journal › Article
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Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding.
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- Contribution to journal › Article
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Mark
A Homoleptic Trisbidentate Ru(II) Complex of a Novel Bidentate Biheteroaromatic Ligand Based on Quinoline and Pyrazole Groups: Structural, Electrochemical, Photophysical, and Computational Characterization.
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- Contribution to journal › Article
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Mark
Superheavy Element Flerovium (Element 114) Is a Volatile Metal
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- Contribution to journal › Article
- 2013
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Mark
Site Preference and Ordering Induced by Au Substitution in the γ-Brass Related Complex Au-Cr-Zn Phases.
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- Contribution to journal › Article
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Mark
Tuning the Electronics of Bis(tridentate)ruthenium(II) Complexes with Long-Lived Excited States: Modifications to the Ligand Skeleton beyond Classical Electron Donor or Electron Withdrawing Group Decorations
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- Contribution to journal › Article
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Mark
Incommensurately Modulated δ″-Au1+xCd2-x Formed by an Unquenchable Phase Transformation from the γ-Brass δ'-Phase.
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- Contribution to journal › Article
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Mark
Au10Mo4Zn89: A Fully Ordered Complex Intermetallic Compound Analyzed by TOPOS.
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- Contribution to journal › Article