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- 2024
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Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
- 2023
-
Mark
Photophysics and Photochemistry of Iron Carbene Complexes
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Role of CsMnCl3Nanocrystal Structure on Its Luminescence Properties
(
- Contribution to journal › Article
-
Mark
Effect of Different In2O3(111) Surface Terminations on CO2 Adsorption
(
- Contribution to journal › Article
- 2022
-
Mark
Steps and catalytic reactions : CO oxidation with preadsorbed O on Rh(553)
(
- Contribution to journal › Article
-
Mark
Photoprotection in metal halide perovskites by ionic defect formation
(
- Contribution to journal › Article
- 2021
-
Mark
First-principle investigation of doping effects on mechanical and thermodynamic properties of Y2SiO5
(
- Contribution to journal › Article
-
Mark
Theoretical and Experimental Aspects of Current and Future Research on NbO2 Thin Film Devices
(
- Contribution to journal › Scientific review
-
Mark
Microscopic morphology independence in linear absorption cross-section of CsPbBr3 nanocrystalsMicroscopic morphology independence in linear absorption cross-section of CsPbBr3 nanocrystals
(
- Contribution to journal › Article
-
Mark
Deep learning for inverse problems in quantum mechanics
(
- Contribution to journal › Article
-
Mark
Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
(
- Contribution to journal › Article
-
Mark
Fast Intrinsic Emission Quenching in Cs4PbBr6 Nanocrystals
(
- Contribution to journal › Article
- 2020
-
Mark
Near-visible-light-driven noble metal-free of reduced graphene oxide nanosheets over CeO2 nanowires for hydrogen production
(
- Contribution to journal › Article
-
Mark
La0.75Sr0.25Cr0.5Mn0.5O3-δ-Ce0.8Sm0.2O1.9 as composite electrodes in symmetric solid electrolyte cells for electrochemical removal of nitric oxide
(
- Contribution to journal › Article
- 2019
-
Mark
Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)
(
- Contribution to journal › Article
-
Mark
Single-Phase Borophene on Ir(111) : Formation, Structure, and Decoupling from the Support
(
- Contribution to journal › Article
-
Mark
Experimental and theoretical gas phase electronic structure study of tetrakis(dimethylamino) complexes of Ti(IV) and Hf(IV)
(
- Contribution to journal › Article
-
Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
(
- Contribution to journal › Article
- 2018
-
Mark
Theoretical perspectives on ultrafast and non-linear spectroscopy
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
(
- Contribution to journal › Article
-
Mark
Influence of Quantum Interference on the Thermoelectric Properties of Molecular Junctions
(
- Contribution to journal › Article
-
Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
(
- Contribution to journal › Article
-
Mark
Recent progress in first-principles methods for computing the electronic structure of correlated materials
(
- Contribution to journal › Scientific review
-
Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
(
- Contribution to journal › Article
-
Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- Contribution to journal › Article
- 2017
-
Mark
Targeting the reactive intermediate in polysaccharide monooxygenases
2017) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
-
Mark
Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface
(
- Contribution to journal › Article
-
Mark
Strain Dependent Light-off Temperature in Catalysis Revealed by Planar Laser-Induced Fluorescence
(
- Contribution to journal › Article
-
Mark
Resolving the Structure of a Well-Ordered Hydroxyl Overlayer on In2O3(111) : Nanomanipulation and Theory
(
- Contribution to journal › Article
- 2016
-
Mark
Molecular and Interfacial Calculations of Iron(II) Light Harvesters
(
- Contribution to journal › Article
-
Mark
QM/MM Calculations on Proteins
(
- Contribution to journal › Article
-
Mark
Recent developments in the ABINIT software package
(
- Contribution to journal › Article
- 2015
-
Mark
Size- and shape-dependent phase diagram of In-Sb nano-alloys
(
- Contribution to journal › Article
-
Mark
Computational Predictions of Conjugated Polymer Properties for Photovoltaic Applications
2015)(
- Thesis › Doctoral thesis (compilation)
- 2014
-
Mark
Reduction behavior of oxidized Pd(100) and Pd75Ag25(100) surfaces using CO
(
- Contribution to journal › Article
-
Mark
Computed electronic and optical properties of SnO2 under compressive stress
(
- Contribution to journal › Article
- 2013
-
Mark
Facile NOx interconversion over preoxidized Ag(111)
(
- Contribution to journal › Article
-
Mark
Magnetic Properties of bcc-Fe(001)/C-60 Interfaces for Organic Spintronics
(
- Contribution to journal › Article
-
Mark
Excited State Processes in Solar Energy Materials
2013)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Nanospintronics with Molecular Magnets - Tunneling and Spin-Electric Coupling
2013)(
- Thesis › Doctoral thesis (compilation)
- 2012
-
Mark
Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
(
- Contribution to journal › Scientific review
-
Mark
Coarse-Graining of Ionic Microgels: Theory and Experiment
(
- Contribution to journal › Article
-
Mark
Surface composition of clean and oxidized Pd75Ag25(100) from photoelectron spectroscopy and density functional theory calculations
(
- Contribution to journal › Article
-
Mark
Computational study of the catalytic effect of platinum on the decomposition of DNT
(
- Contribution to journal › Article
- 2010
-
Mark
Electron localization in few-electron concentric quantum rings
2010) 18th International Conference on Electronic Properties of Two-Dimensional Systems 42(4). p.841-843(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
- 2009
-
Mark
Colloidal interactions in thermal and athermal polymer solutions: The Derjaguin approximation, and exact results for mono- and polydisperse ideal chains
(
- Contribution to journal › Article
-
Mark
Density functional theories of surface interactions in salt solutions
(
- Contribution to journal › Article
-
Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
(
- Contribution to journal › Article
-
Mark
Nitrogen 1s NEXAFS and XPS spectroscopy of NH3-saturated Si(001)-2x1: Theoretical predictions and experimental observations at 300 K
(
- Contribution to journal › Article
-
Mark
Adsorption of methanol on Ni3Al(111) and NiAl(110): A high resolution PES study
(
- Contribution to journal › Article
- 2008
-
Mark
Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
(
- Contribution to journal › Article
-
Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2007
-
Mark
The role of axial ligands for the structure and function of chlorophylls
(
- Contribution to journal › Article
-
Mark
Gaps, Traps and Lattices - Correlations in Small Quantum Systems
2007)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Theoretical Studies of Cytochrome P450
2007)(
- Thesis › Doctoral thesis (compilation)
- 2006
-
Mark
Oxidation of some Late Transition Metal Surfaces: Structural Studies from UHV to Atmospheric Pressure
2006)(
- Thesis › Doctoral thesis (compilation)
- 2004
-
Mark
The structure of sitting-atop complexes of metalloporphyrins studied by theoretical methods
(
- Contribution to journal › Article
-
Mark
Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations
2004)(
- Thesis › Doctoral thesis (compilation)
- 2003
-
Mark
Quantum refinement - a combination of quantum chemistry and protein crystallography.
(
- Contribution to journal › Scientific review
-
Mark
Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments
2003)(
- Thesis › Doctoral thesis (compilation)
- 2002
-
Mark
The axial N-base has minor influence on Co-C bond cleavage in cobalamins
(
- Contribution to journal › Article
-
Mark
Calculations of Clean and Adsorbate Covered Metal Surfaces and their Core-Level Photoemission Spectra
2002)(
- Thesis › Doctoral thesis (compilation)
-
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
-
Mark
Structure and dynamics of Na adsorption on Al(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
- 2001
-
Mark
Modelling of molybdopterin-dependent enzymes
2001)(
- Thesis › Doctoral thesis (compilation)
- 1998
-
Mark
Theoretical Studies of Surface Forces and Phase Equilibria
1998)(
- Thesis › Doctoral thesis (compilation)
- 1997
-
Mark
First principles methods for electronic structure calculations of solids
1997)(
- Thesis › Doctoral thesis (compilation)
- 1996
-
Mark
Gradient Corrections to Exchange Energies within Density Functional Theory
1996)(
- Thesis › Doctoral thesis (compilation)
- 1975
-
Mark
Self-consistent Hartree-Fock calculation of exchange effects in a weakly inhomogeneous electron gas
(
- Contribution to journal › Article