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- 2022
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Mark
Structure of an Ultrathin Oxide on Pt3Sn(111) Solved by Machine Learning Enhanced Global Optimization**
(
- Contribution to journal › Article
- 2017
-
Mark
Csp3−H Activation without Chelation Assistance in an Iridium Pincer Complex Forming Cyclometallated Products
(
- Contribution to journal › Article
- 2016
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Mark
Solvent-Dependent Structure of Iridium Dihydride Complexes: Different Geometries at Low and High Dielectricity of the Medium.
(
- Contribution to journal › Article
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Mark
TiOx thin films grown on Pd(100) and Pd(111) by chemical vapor deposition
(
- Contribution to journal › Article
- 2015
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Mark
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
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- Contribution to journal › Article
- 2014
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Mark
Structure of Superheavy Nuclei Along Decay Chains of Element 115
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- Contribution to journal › Article
- 2013
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Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
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- Contribution to journal › Article
- 2011
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Mark
Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
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- Contribution to journal › Article
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Mark
Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
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- Contribution to journal › Article
-
Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
(
- Contribution to journal › Article
- 2010
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Mark
Calculations and Matrix Infrared Spectra of Terminal Borylene Complexes FB=MF2
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- Contribution to journal › Article
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Mark
One-Dimensional Oxide-Metal Hybrid Structures: Site-Specific Enhanced Reactivity for CO Oxidation
(
- Contribution to journal › Article
- 2009
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Mark
Direct Visualization of the Chemical Mechanism in SERRS of 4-Aminothiophenol/Metal Complexes and Metal/4-Aminothiophenol/Metal Junctions
(
- Contribution to journal › Article
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Mark
Influence of the [2Fe](H) Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design of Synthetic Catalysts
(
- Contribution to journal › Article
- 2008
-
Mark
Acid-Catalyzed Nucleophilic Aromatic Substitution: Experimental and Theoretical Exploration of a Multistep Mechanism.
(
- Contribution to journal › Article
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Mark
Simple N UF3 and P UF3 molecules with triple bonds to uranium
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- Contribution to journal › Article
-
Mark
Stressing Pd atoms: Initial oxidation of the Pd(110) surface
(
- Contribution to journal › Article
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Mark
Step enhanced dehydrogenation of ethanol on Rh
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- Contribution to journal › Article
- 2006
-
Mark
A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry
(
- Contribution to journal › Article
-
Mark
The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
(
- Contribution to journal › Article