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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
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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
(
- 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.
(
- Contribution to journal › Article
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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
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
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Mark
Simple N UF3 and P UF3 molecules with triple bonds to uranium
(
- Contribution to journal › Article
- 2006
-
Mark
The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
(
- Contribution to journal › Article
-
Mark
A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry
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- Contribution to journal › Article
- 2005
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Mark
Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys
(
- Contribution to journal › Article
- 2004
-
Mark
The adsorption site of methoxy and ethoxy on Cu(100) as determined by vibrational spectroscopy and first principle calculations
(
- Contribution to journal › Article
- 2003
-
Mark
Anharmonic resonances in the C-H stretch region of ethoxy adsorbed on W(110): vibrational spectroscopy and calculations
2003) Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21) In Surface Science 532-535. p.221-226(
- Contribution to journal › Article
-
Mark
The Pd(100)-(root 5 x root 5)R27 degrees-O surface oxide revisited
(
- Contribution to journal › Article
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Mark
Surface core level shift observed on NiAl(110)
(
- Contribution to journal › Article
-
Mark
Phenyl versus ethyl transfer in the addition of organozinc reagents to aldehydes: A theoretical study
(
- Contribution to journal › Article
- 2002
-
Mark
On the origin of the Ru-3d(5/2) satellite feature from RuO2(110)
(
- Contribution to journal › Article
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Mark
Experimental and simulated STM images of stoichiometric and partially reduced RuO2(110) surfaces including adsorbates
(
- Contribution to journal › Article
-
Mark
Structure and formation of the Al(100)-(root 5 x root 5) R27 degrees-Na phase: a LEED, DFT and HRCLS study
(
- Contribution to journal › Article
- 2001
-
Mark
Hydrogen-bond induced surface core-level shift in pyridine carboxylic acids
(
- Contribution to journal › Article