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- 2024
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Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
(
- Contribution to journal › Article
- 2023
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Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
(
- Contribution to journal › Article
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Mark
Non-heme FeIV=O complexes supported by four new pentadentate ligands : reactivity towards H- and O-atom transfer processes
(
- Contribution to journal › Article
- 2022
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Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
(
- Contribution to journal › Article
- 2021
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Mark
Hg(II) Binding to Thymine Bases in DNA
(
- Contribution to journal › Article
- 2020
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Mark
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
(
- Contribution to journal › Article
- 2019
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Mark
Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands
(
- Contribution to journal › Article
- 2016
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Mark
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.
(
- Contribution to journal › Article
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Mark
Synthesis, Crystal Structure, and Bonding Analysis of the Hypoelectronic Cubic Phase Ca5Pd6Ge6.
(
- 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
(
- Contribution to journal › Article
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Mark
AuCd4: A Hume-Rothery Phase with VEC of 1.8 and Icosahedral and Trigonal-Prismatic Clusters as Building Blocks.
(
- Contribution to journal › Article
- 2014
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Mark
Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding.
(
- Contribution to journal › Article
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Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
(
- 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.
(
- Contribution to journal › Article
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Mark
Superheavy Element Flerovium (Element 114) Is a Volatile Metal
(
- Contribution to journal › Article
- 2013
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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
(
- Contribution to journal › Article
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Mark
Site Preference and Ordering Induced by Au Substitution in the γ-Brass Related Complex Au-Cr-Zn Phases.
(
- 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.
(
- Contribution to journal › Article
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Mark
Au10Mo4Zn89: A Fully Ordered Complex Intermetallic Compound Analyzed by TOPOS.
(
- Contribution to journal › Article
- 2012
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Mark
Structural Impact of Platinum on the Incommensurably Modulated γ-Brass Related Composite Structure Pd(15)Zn(54).
(
- Contribution to journal › Article
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Mark
Ca(10)Pt(7)Tt(3) (Tt = Si, Ge): New Platinide Phases Featuring Electron-Rich 4c-6e Bonded [Pt(7)Tt(3)](20-) Intermetalloid Clusters.
(
- Contribution to journal › Article
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Mark
Synthesis, Structural Characterization, and Ab Initio Study of Cu(5+δ)In(2+x)Sb(2-x): A New B8-Related Structure Type.
(
- Contribution to journal › Article
- 2011
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Mark
Synthesis, characterization, and reactivity studies of heterodinuclear complexes modeling active sites in purple Acid phospatases.
(
- Contribution to journal › Article
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Mark
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
(
- Contribution to journal › Article
- 2010
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Mark
A five-coordinate [2Fe-2S] cluster.
(
- Contribution to journal › Article
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Mark
Thermal Polymorphism and Decomposition of Y(BH4)(3)
(
- Contribution to journal › Article
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Mark
Highly Non-Planar Dendritic Porphyrin for pH Sensing: Observation of Porphyrin Monocation
(
- Contribution to journal › Article
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Mark
Synthesis and Reactivity of Catecholate Complexes Containing Quadruply Bonded Metal Ions
(
- Contribution to journal › Article
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Mark
Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy
(
- Contribution to journal › Article
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Mark
On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds
(
- Contribution to journal › Article
- 2009
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Mark
As UF3 Molecule with a Weak Triple Bond to Uranium
(
- Contribution to journal › Article
- 2008
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Mark
Steric influence on the excited-state lifetimes of ruthenium complexes with bipyridyl-alkanylene-pyridyl Ligands
(
- Contribution to journal › Article
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Mark
Secondary bonding interactions in biomimetic [2Fe-2S] clusters
(
- Contribution to journal › Article
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
- 2007
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Mark
Cyclometallated iridium and platinum complexes with noninnocent ligands
(
- Contribution to journal › Article
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Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- Contribution to journal › Article
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Mark
Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
(
- Contribution to journal › Article
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Mark
Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
(
- Contribution to journal › Article
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Mark
Synthesis and electron transfer studies of ruthenium-terpyridine-based dyads attached to nanostructured TiO2
(
- Contribution to journal › Article
- 2006
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Mark
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
(
- Contribution to journal › Article
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Mark
Quantum chemistry predicts multiply bonded diuranium compounds to be stable
(
- Contribution to journal › Article
- 2005
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Mark
Effect of crystal packing on the structures of polymeric metallocenes
(
- Contribution to journal › Article
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Mark
A combined quantum and molecular mechanical study of the O-2 reductive cleavage in the catalytic cycle of multicopper oxidases
(
- Contribution to journal › Article
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Mark
Dithiolate complexes of manganese and rhenium: X-ray structure and properties of an unusual mixed valence cluster Mn-3(CO)(6)(mu-eta(2)-SCH2CH2CH2S)(3)
(
- Contribution to journal › Article
- 2004
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Mark
Structural and Functional Models of the Active Site of Zinc Phosphotriesterase
(
- Contribution to journal › Article
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Mark
Nickel Complexes of Carboxylate-Containing Polydentate Ligands as Models for the Active Site of Urease
(
- Contribution to journal › Article
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Mark
Coordination Complexes of Molybdenum with 3,6-Di-tert-butylcatechol. Addition Products of DMSO, Pyridine N-oxide, and Triphenylarsine Oxide to the Putative [MoVIO(3,6-DBCat)2] Monomer and Self-Assembly of the Chiral [{MoVIO(3,6-DBCat)2}4] Square
(
- Contribution to journal › Article
- 2003
-
Mark
Aggregate manganese Schiff base moieties by terephthalate or acetate: Dinuclear manganese and trinuclear mixed metal Mn-2/Na complexes
(
- Contribution to journal › Article
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Mark
Synthesis and Photophysics of One Mononuclear Mn(III) and One Dinuclear Mn(III,III) Complex Covalently Linked to a Ruthenium(II) Tris(bipyridyl) Complex
(
- Contribution to journal › Article