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- 2023
-
Mark
Ab-initio investigation of mechanical and fracture-related properties of W-Re σ and χ precipitates
(
- Contribution to journal › Article
-
Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
A 2D Bismuth-Induced Honeycomb Surface Structure on GaAs(111)
(
- Contribution to journal › Article
- 2022
-
Mark
Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4 : Semi-local & hybrid functionals
(
- Contribution to journal › Article
- 2021
-
Mark
Unveiling interactions of non-metallic inclusions within advanced ultra-high-strength steel : A spectro-microscopic determination and first-principles elucidation
(
- Contribution to journal › Article
-
Mark
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
Dehydrogenation mechanisms of liquid organic hydrogen carriers over Pt, Pd, Rh, and Ni surfaces : Cyclohexane as a model compound
(
- Contribution to journal › Article
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Mark
Honeycomb Boron on Al(111) : From the Concept of Borophene to the Two-Dimensional Boride
(
- Contribution to journal › Article
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Mark
Proton reduction by phosphinidene-capped triiron clusters
(
- Contribution to journal › Article
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Mark
Isothermal Reduction of IrO2(110) Films by Methane Investigated Using in Situ X-ray Photoelectron Spectroscopy
(
- Contribution to journal › Article
- 2020
-
Mark
Experimental evidence of monolayer arsenene : An exotic 2D semiconducting material
(
- Contribution to journal › Article
- 2019
-
Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
(
- Contribution to journal › Article
-
Mark
Unravelling uniaxial strain effects on electronic correlations, hybridization and bonding in transition metal oxides
(
- Contribution to journal › Article
- 2018
-
Mark
Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100)
(
- Contribution to journal › Article
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Mark
Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations
(
- Contribution to journal › Article
-
Mark
Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces
(
- Contribution to journal › Article
-
Mark
Reaction mechanism of metalloenzymes studied by theoretical methods
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Adsorption of NO on Fe3O4(111)
(
- Contribution to journal › Article
-
Mark
Theoretical Developments for the Real-Time Description and Control of Nanoscale Systems
2018)(
- Thesis › Doctoral thesis (compilation)
- 2017
-
Mark
Ambient pressure phase transitions over Ir(1 1 1): at the onset of CO oxidation
(
- Contribution to journal › Article