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- 2024
-
Mark
First-principles study on thermal expansion of W-Re sigma and chi phases
(
- Contribution to journal › Article
-
Mark
Oxidovanadium(V) complexes with tridentate hydrazone ligands as oxygen atom transfer catalysts
(
- Contribution to journal › Article
-
Mark
QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Structure, oxidation, and catalytic activity of platinum-tin surfaces
2024)(
- Thesis › Doctoral thesis (compilation)
- 2023
-
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
-
Mark
Ab-initio investigation of mechanical and fracture-related properties of W-Re σ and χ precipitates
(
- 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
Dehydrogenation mechanisms of liquid organic hydrogen carriers over Pt, Pd, Rh, and Ni surfaces : Cyclohexane as a model compound
(
- Contribution to journal › Article
-
Mark
Honeycomb Boron on Al(111) : From the Concept of Borophene to the Two-Dimensional Boride
(
- Contribution to journal › Article
-
Mark
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
Mark
Proton reduction by phosphinidene-capped triiron clusters
(
- Contribution to journal › Article
-
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
Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces
(
- Contribution to journal › Article
-
Mark
Theoretical Developments for the Real-Time Description and Control of Nanoscale Systems
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Adsorption of NO on Fe3O4(111)
(
- Contribution to journal › Article
-
Mark
Reaction mechanism of metalloenzymes studied by theoretical methods
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations
(
- Contribution to journal › Article
-
Mark
Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100)
(
- Contribution to journal › Article
- 2017
-
Mark
Ambient pressure phase transitions over Ir(1 1 1): at the onset of CO oxidation
(
- Contribution to journal › Article
-
Mark
XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions
(
- Contribution to journal › Article
- 2016
-
Mark
Investigation of microstructure evolution during self-annealing in thin Cu films by combining mesoscale level set and ab initio modeling
(
- Contribution to journal › Article
-
Mark
Catalytic mechanism of human glyoxalase i studied by quantum-mechanical cluster calculations
(
- Contribution to journal › Article
-
Mark
Activity of phenoxy-imine titanium catalysts in ethylene polymerization : A quantum chemical approach
(
- Contribution to journal › Article
-
Mark
Reversed Hysteresis during CO Oxidation over Pd75Ag25(100)
(
- Contribution to journal › Article
-
Mark
Density functional theory of equilibrium random copolymers : Application to surface adsorption of aggregating peptides
(
- Contribution to journal › Article
-
Mark
Thermal transformations of tris(2-thienyl)phosphine (PTh3) at low-valent ruthenium cluster centers : Part I. Carbon-hydrogen, carbon-phosphorus and carbon-sulfur bond activation yielding Ru3(CO)8L{μ-Th2P(C4H2S)}(μ-H) (L = CO, PTh3), Ru3(CO)7(μ-PTh2)2(μ3-η2-C4H2S), Ru4(CO)9(μ-CO)2(μ4-η2-C4H2S)(μ4-PTh) and Ru5(CO)11(μ-PTh2)(μ4-η4-C4H3)(μ4-S)
(
- Contribution to journal › Article
- 2014
-
Mark
Synthesis of [Ru-3(CO)(9)(mu-dppf){P(C4H3E)(3)}] (E = O, S) and thermally induced cyclometalation to form [(mu-H)Ru-3(CO)(7)(mu-dppf){mu(3)-( C4H3E)(2)P(C4H2E)}] (dppf=1,1 '-bis(diphenylphosphino) ferrocene)
(
- Contribution to journal › Article
-
Mark
Analytical and Numerical Developments in Strongly Correlated Systems: Perspectives from TDDFT and Green's Functions
2014)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces
2014)(
- Thesis › Doctoral thesis (compilation)
- 2013
-
Mark
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
(
- Contribution to journal › Article
-
Mark
Area and Power Reduction in DFT Based Channel Estimators for OFDM Systems
2013) NORCHIP Conference, 2013(
- Contribution to conference › Paper, not in proceeding
- 2010
-
Mark
The solvent shell structure of aqueous iodide : X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
(
- Contribution to journal › Article
- 2009
-
Mark
Cobalamins uncovered by modern electronic structure calculations
(
- Contribution to journal › Scientific review
- 2008
-
Mark
Synthesis, EPR and DFF calculations of rare Ag(II)porphyrins and the crystal structure of [Zn(II)tetrakis(4-bromo-2-thiophene)porphyrin]
(
- Contribution to journal › Article
-
Mark
Ab initio investigation on the chemical origin of the firefly bioluminescence
(
- Contribution to journal › Article
- 2007
-
Mark
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
(
- Contribution to journal › Article
- 2002
-
Mark
The intermetallic oxidation of Pd(100)
2002) Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21)(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding