PhD, Master and Bachelor Theses

PhD Theses

1. Ab Initio Modelling of Energy Dissipation During Chemical Reactions at Transition Metal Surfaces, Dr. Jörg Meyer, February 2012
2. First-Principles Statistical Mechanics Study of Functionalization of Doped Silicon Clusters: from Simple Building Blocks to Functionalized Materials, Dr. Dennis Palagin, October 2013
3. First-Principles Description of the Isomerization Dynamics of Surface-Adsorbed Molecular Switches, Dr. Reinhard J. Maurer, January 2014
4. First-Principles Multi-Scale Simulations of Dynamic Catalyst Surfaces - CO Oxidation from Palladium Surface Oxide to Palladium Metal, Dr. Max J. Hoffmann, July 2014
5. Solid State QM/MM Embedding for a First-Principles Description of Catalytic Processes, Dr. Daniel Berger, January 2015
6. Shape and Catalytic Mechanism of RuO₂ Particles at CO Oxidation Reaction Conditions: First Principle Based Multi-Scale Modeling, Dr. Tongyu Wang, October 2015
7. In Silico Prediction of Dissolution Rates of Pharmaceutical Ingredients: Micro-Kinetic Model Based on Spiral Dissolution, Dr. Berna Dogan, June 2016
8. Dissociation and Dissipation Dynamics of Adsorbates at Solid Surfaces, Dr. Vanessa J. Bukas, December 2016
9. Ab Initio Charge Carrier Mobility and Computational Screening of Molecular Crystals for Organic Semiconductors, Dr. Christoph O. Schober, January 2017
10. First-Principles Modeling in Poisson-Boltzmann Electrolytes, Dr. Stefan Ringe, May 2017
11. Non-Adiabatic Effects in Gas-Surface Dynamics, Dr. Simon P. Rittmeyer, October 2017
12. Ab Initio Modeling of Heterogeneous Catalysis: Multiscale Analysis of Interacting Reaction Pathways, Dr. Juan M. Lorenzi, December 2017
13. Response Properties at Dynamic Liquid-Liquid Interfaces, Dr. Zhu Liu, January 2018
14. Multipole Expansion Implicit Solvation Model in Full Potential DFT, Dr. Markus Sinstein, February 2018
15. Multiscale Modeling of Disorder in Solid-State Battery Materials, Dr. Hendrik H. Heenen, July 2018
16. First-Principles Theory as an Experiment Guide for Sustainable Production of Chlorine over Metal Oxides, Dr. Zhen Yao, December 2018
17. Ab Initio Simulation of Core-Level Spectroscopies and Correlated Materials, Dr. Georg S. Michelitsch, February 2019
18. Implementation of DFT+U and its Use in Simulating Polarons in Oxide- and Battery Materials, Dr. Matthias Kick, March 2020
19. On the Charge Carrier Mobility and its Underlying Material Properties in the Context of Metal-Organic Frameworks, Dr. Christoph Muschielok, July 2020
20. Data-driven Organic Semiconductor Discovery, Dr. Christian Kunkel, June 2021
21. Capturing Ion Dynamics in Lithium Intercalated Graphite - Bridging the Gap between Experiment and Theory through Advanced Nuclear Magnetic Resonance and Multiscale Modeling, Dr. Cristina Grosu, March 2022
22. Iridiumoxid as Catalyst in Water Electrolysis: Identification of Novel Surface Structures via Machine Learning, Dr. Jakob Timmermann, May 2022
23. Transferability in Chemical Machine Learning, Dr. Sina Stocker, August 2022
24. Kernel-Based Machine Learning for Molecular Crystal Structure Prediction, Dr. Simon Wengert, August 2022
25. Working Interfaces in Solid-State Electrolytes: A Theoretical Approach towards Realistic Models, Dr. Sina Stegmaier, August 2022
26. Optimal Experimental Designs for the Exploration of Reaction Kinetic Phase Diagrams, Dr. Frederic Felsen, August 2022
27. The Electrostatic Gap: Combining Electrostatic Models with Machine Learning Potentials, Dr. Carsten Staacke, Oktober 2022
28. Discoveries in Ruthenium Oxide-Based Catalysts: From Morphology Control for Water Electrolysis to Surface Structure Determination via Machine-Learning, Dr. Yonghyuk Lee, November 2022
29. Active Site Generation and Deactivation of the Air Electrode in High Temperature Solid Oxide Cells, Dr. Hanna Türk, November 2022
30. Tailoring Complexity for Catalyst Discovery Using Physically Motivated Machine Learning, Dr. Wenbin Xu, November 2022
31. Dielectrics at Liquid-Liquid Interfaces, Dr. David Egger, December 2022
32. Ab Initio Studies of the Activity and Selectivity of Transition Metal Catalysts for CO Hydrogenation, Dr. Martin Deimel, January 2023
33. Meso-Scale Modeling of the Structural, Electronic and Transport Properties Governing (Dis-)Charging Processes in Lithium Intercalated Graphite Anodes, Dr. Simon Anniés, March 2023
34. Electronic Couplings from Density Functional Theory: Quantitative Approaches, Dr. Simiam Ghan, July 2023
35. Machine Learning Based Screening of Double Perovskites for Photovoltaic Applications, Dr. Elisabetta Landini, August 2023
36. Molecular Machine Learning for Complex Electronic Properties, Dr. Ke (Coco) Chen, September 2023

Master Theses

1. "Computational Carbon Capture: Performance Evaluation of Different Materials for Carbon Capture", Johanna Obst (CH), September 2012
2. "Hard to break? O₂ Adsorption and Dissociation on the Pd(100) and Ag(100) Surfaces", Vanessa Jane Bukas(AMS), September 2012
3. "Non-Adiabatic Vibrational Damping of O₂ on Ag(100): Implications for
   Light-Enhanced Catalysis?", Simon P. Rittmeyer (CH), September 2013
4. "Theoretical Investigations on the Photo-Switching of Azobenzene-Based Self-Assembled Monolayer", Markus Sinstein (CH), September 2013
5. "Simulation of Excited Core Electrons on Magnetic Surfaces", Martin Ludwig (CH), October 2013
6. "Force Field Based Investigation of Spinel Structured Li_4/3Ti_5/3O₄ in Terms of Li Ion Diffusion and Mixed Li/Ti Occupancy of Octahedral Sites", Hendrik H. Heenen (CH), December 2013
7. "Thermodynamics of Defects at the Aspirin-Water Interface", Chen Zheng (AMS), February 2014
8. "First-Principles Description of Porphine Self-Assembly on Coinage Metal Surfaces", Moritz Müller (PH), March 2014
9. "Metal Adsorbed Retinoic Acid as a Kondo Switch: Ab Initio Investigations of Isomerizations and Spin Localization", Georg S. Michelitsch (CH), in collaboration with TU Graz, Austria, June 2014
10. "Sensitivity Analysis of the Error Propagration of First-Principles Kinetic Methods with a Sparse Grid Approach", Sandra Döpking (CIW), October 2014
11. "O₂ Adsorption on Transition Metal Surfaces: First-Principles Energetics”, Shubhrajyoti Mitra (AMS), December 2014
12. "A Computer Modelling Study of the New Li-Rich Cathode Li₇Mn(BO₃)₃ for Lithium-Ion Batteries”, Julian Roos(AMS), December 2014
13. "Implementation and Evaluation of a New ACKS2 Electronic Linear Response Method", Lucas Lang (CH), Oktober 2015
14. "First Principles Characterization of Oxygen Vacancy Formation in Spinel Structured Lithium Titanium Oxide", Markus Schuderer (CH), November 2015
15. "Calculation of Marcus Parameters for the Multi-Heme Proteins NrfB and Mtr", Bastian Burger (PH), November 2015
16. "Adatom Diffusion on Metal Surfaces: Towards Disentangling the Role of Electronic and Phononic Energy Dissipation", Patrick Gütlein (CH), November 2015
17. "Implementation of DFT+U and its Application in a Solid State QM/MM Embedding Approach", Matthias Kick(CH), November 2015
18. "Combining Solid-State and Hybrid Embedding for Water Splitting on the TiO₂ Rutile (110) Surface", Simon P. Weschta (CH), December 2015
19. "Simulation of Hybrid Organic-Inorganic Interfaces with Dispersion-Corrected Semi-Empirical Electronic Structure Methods", Martin Stöhr (CH), April 2016
20. "Towards Dynamic Modeling of Poisson-Boltzmann Electrolytes", Christoph J. Muschielok (CH), May 2016
21. "Ab Initio Discovery in Materials Chemistry: Exploring Configurational Spaces with Well-Adapted Coordinate Systems", Konstantin Krautgasser (CH), July 2016
22. "Monte Carlo Study on the Electrostatic Effect of Nano-Particles in Solid State Electrolytes", Carlos Mejuto Zaera (CH), July 2016
23. "Benchmarking Bulk and Surface Properties with Density Functional based Tight Binding", Kim Jessica Novacek (CH, LMU), August 2016
24. "Cavity Optimization for Implicit Solvent Models", David Egger (PH), September 2016
25. "Comparison of Genetic Algorithms and Basin-Hopping as Two Methods of Global Optimization of Silicon Surfaces", Maximilian Bauer (PH), September 2016
26. "Adaptive QM/MM Simulations in Aqueous Environments", Alberto Pérez de Alba Ortíz (CSE), October 2016
27. "kMC Simulation of Magnetic Resonance Spectra of Ion Dynamics in All-Solid-State Li Ion Batteries", Andreas Garhammer (PH), April 2017
28. "Multi-Dimensional Parameter Optimization of an Implicit Solvent Model for Non-Aqueous Solvents", Martin Deimel (CH), July 2017
29. "Extension of a Poisson-Boltzmann Continuum Solvation Model to Periodic Boundary Conditions", Marvin Lechner (CH), September 2017
30. "Improved Pseudopotentials and Force Fields for Solid State QM/MM Embedding", Jakob Filser (CH), October 2017
31. "The Generation of Pairwise Interatomic Potentials from Arbitrary Structures", Artur Engelmann (PH), May 2018
32. "Parameterization of a Polarizable Force Field for Glass-Amorphous Li₃OCl", Sina Stocker (CH), May 2018
33. "Validation of a Polarizable Atomistic Force Field for the Solid State Ion Conductor LATP", Simon Wengert(CH), May 2018
34. "Temporal Acceleration of Kinetic Monte Carlo Simulations Applied to Heterogeneous Catalysis", Michael Seibt (PH), September 2018
35. "Defining the Correlated Subspace in Hubbard Corrected DFT using Boys Projector Functions", Hanna Türk(CH), October 2018
36. "Correlation Based Dipole Coarse Graining of Molecular Dynamics Trajectories", Frederic Felsen (CH), November 2018
37. "A Computational Evaluation of the Oxygen Evolution Reaction on Doped Cobalt(II,III) Oxide Surfaces", Simeon D. Beinlich (PH), November 2018
38. "Modelling Lithium Intercalated Graphite on the Basis of Semi-Empirical Electronic Structure Simulations with Machine Learning Elements", Simon Annies (PH), December 2018
39. "Solid–State Li₂S–P₂S₅ Electrolytes: A DFT based Force–Field Parametrization", Carsten Staacke (CH), January 2019
40. "Atomic-scale Analysis of the Electrochemical IrO₂(110)| Water Interface", Anna Anic (PH), July 2019
41. "Direct Computation of the Two-Electron Reduced Density Matrix via a Semidefinite Programming Approach", Tobias Duswald (PH), July 2019
42. "Data-Driven Analysis of TEM Images for Complex Crystal Structures Using A Pattern Matching Algorithm", Gabriele Semino (PH), October 2019
43. "Simulation of Ultrafast Laser-Induced Metal Surface Heating", Thorben Eggert (CH), November 2019
44. "Machine Learning the Adsorption Energies at Transition Metal Surfaces", Oliver Emonds (PH), December 2019
45. "Prescreening Molecules for Organic Semiconductor Design", Elena Schubert (CH, LMU), May 2020
46. "Data-based Prediction of Molecular Properties using Conditional Probability, Doris Schicker (CH), June 2020
47. "Ab Initio Thermodynamics Study of Layered Ir and Ru Oxides as Active Oxygen Evolution Catalysts in Acidic Media", Po-Yuan Huang (CH), June 2020
48. "Optimizing the Chemical Ordering in Bimetallic Nanoparticles", Felix Neumann (PH), November 2020
49. "Variational and High-Order Coupled Cluster Methods in the Limit of Strong Correlation", Elisabeth Keller(PH), November 2020
50. "A Systematic Approach to Investigate Support Effects in TM@AEO Interfaces (TM = Cu, Ag; AEO: Alkaline Earth Oxides)", Kyeonghyeon Nam (CH), November 2020
51. "Advanced Battery Cycling with Machine Learning Techniques", Huda Iftikhar (PH), March 2021
52. "Investigation of Oxidized Cu Surfaces using Gaussian Approximation Potentials", Nicolas Bergmann (CH), April 2021
53. "CCSD+: A Uniform Electron Gas Correction to Coupled Cluster Theory", Andrei Paulau (CH), May 2021
54. Machine-Learned Interatomic Potentials for the Syngas Conversion on Rhodium, Lena Sauerland, November 2021
55. Towards a Universal Machine Learning Interatomic Potential for the x Li₂S – (100-x) P₂S₅ Material Class”, Tabea Huss, February 2022
56. Generative Adversarial Networks (GANs) for Inverse Design of RuO₂ Surfaces, Patricia König,  May 2022
57. Machine Learning Interatomic Potential for Metallic and Oxidized Copper Surfaces, Felix Riccius, September 2022

Bachelor Theses

1. "First-principles Study of Au/Pt Nanoclusters as Cocatalysts/Chromophores in the Photoelectrochemical Water Splitting", Markus Sinstein (CH), May 2011
2. "Theoretical Treatment of Photo-Catalytic Water Splitting Using Small Metal Co-Catalysts", Benedikt Brandes(CIW), August 2012
3. "Calculation of Charge Recombination Rates in Organic Solar Cells", Bastian Nino Burger (PH), Juli 2012
4. "Beschreibung von Oberflächenprozessen mit einem kinetischen Monte Carlo- und einem Phenomenological Kinetics- Ansatz: CO-Oxidation auf (√5×√5)R27° PdO(101)", Sandra Döpking (CIW), August 2012
5. "Structural and Electronic Characterization of Electrochemically Relevant Lithium Titanate Phases by First Principles Calculations", Markus Schuderer (CH), May 2013
6. "Multi-Core Doping of Silicon Clusters", Tobias Teufl (CH), May 2013
7. "MD and Coarse Graining Model of the 1,2-Dichloroethane / Water Interface", Jakob Timmermann (CH), May 2013
8. "Computational Study on Adsorption Energies of OOH on a Rutile TiO₂ (110) Surface in an All-Electron QM/MM Embedding Approach", Matthias Kick (CH), June 2013
9. "(Co)Adsorption Effects on the Work Function of Coinage Metal Surfaces – A First-Principles Investigation", Martin Stöhr (CH), June 2013
10. "Mean-Field Kinetic Modeling of Heterogeneously Catalyzed Hydrogen Chloride Oxidation", Patrick Gütlein(CH), July 2013
11. "Cooling Down a Few Atoms: Energy Conversion from a Nano-Perspective", Niklas Tötsch (CH), July 2013
12. "Ab Initio Calculation of Charge-Transfer Coupling Elements for Oligothiophene Dimers as a Model system for Amorphous Polymers", Sophie Mader (CH), June 2014
13. "Finding the Optimal Structure of a Complex Adsorbate: Global Optimization in Internal Coordinates", Konstantin Krautgasser (CH), June 2014
14. "Theoretical Study of Pyridine Catalyzed CO₂ Reduction", Martin Deimel (CH), June 2014
15. "DFT Examinations on the Structure and Electronic Structure of Li₄Ti₅O₁₂ Lithium Titanate and Li₄Ti₅O₁₂-δ (δ=0.5) with Oxygen Vacancies", Maximilian Bauer (PH), August 2014
16. "Lattice Gas Hamiltonian for Li₄Ti₅O₁₂ Based on a Classical Force Field and Configuration Space Sampling of Spinel Type Li₄Ti₅O₁₂", David Reihs (PH), August 2014
17. "KMC-Simulation of Li Mobility in Lithium Titanate Spinel (LTO) under Non-Equilibrium Boundary Conditions", Andreas Garhammer (PH), August 2014
18. "Adaptive Fi�nite Element Approximation of the Linearized Poisson-Boltzmann Equation for Implicit Solvent Models", Christoph Hille (M/CH), November 2014
19. "Con�figuration Dependent Adaptive Kinetic Monte Carlo Simulation of Lithium Titanium Oxide", Lukas Niederegger (CH), May 2015
20. "1D Modelling of All Solid-State Batteries", Jakob Filser (CH), June 2015
21. "Efficient Calculation of Intramolecular Reorganization Energies", Marvin Lechner (CH), June 2015
22. "Photoswitching in Metal-Organic Frameworks: Force Field Based Study of Mechanistic Pathways", Sina Stegmaier (CH), June 2015
23. "Monte Carlo Modelling of Electrostatic Interactions in Solid State Electrolytes", Carlos Mejuto Zaera (PH), May 2016
24. "Investigation of Thermal Deactivation Pathways of Photo-Switched Azo-Linkers in Metal-Organic Frameworks", Hanna C. Türk (CH), June 2016
25. "Aluminium Catalyzed Acrylic Polymerization: DFT Based Study of Initiation Mechanism", Carsten Staake(CH), June 2016
26. "Characterization of ACK2 Response Kernel for Future Implementation in Polarizable Force Fields", Jonas W. Meringdal (CH), June 2016
27. "Theoretical Investigation of the Influence of the Structure of a Molecular Crystal on the Polarizability", Andreas Leibl (PH), August 2016
28. "Photocatalytic CO₂ Reduction", Michael Trimpl (PH), August 2016
29. "Benchmark of Dispersion-Corrected DFTB as a Tool for ab initio Organic Crystal Structure Prediction", Kevin Wohlhauser (CH), May 2017
30. "A Study of the ACKS2 Response Matrix: On Validity and Transferability", Armin Römer (CH), July 2017
31. "Adaption of a Core-Shell Force Field for an Investigation of the Mg-Doped Solid Electrolyte Li₃OCl", Alexander Ulanowski (PH), August 2017
32. "Application and Evaluation of Polarizable Force Fields for the Electroactive Materials Li_aAl_bTi_c(PO₄)_d", Oliver Schimanko (PH), August 2017
33. "Ab Initio Study of CO₂ Activation on a ZnO(10-10) Surface", Nadja Singer (CH), August 2017
34. "Stability of Metallic Surfaces in Heterogeneous Catalysis: A Fi�rst-Principles Kinetic Monte Carlo Study", Theo Bernier (MSE), August 2017
35. "Crystal Structures and Magnetic Properties of Mn(II), Mn(III) and Mn(IV) Oxide Materials from Ab Initio Electronic Structure Theory", Sebastian Zwickel (PH), August 2017
36. "Towards Understanding Semiconductivity in Metal–Organic Frameworks – on the Effective Mass Tensor", Robin Feldmann (CH), June 2018
37. "Quantum Chemical Investigation of the Reaction Kinetics of Rearrangement Reactions Regarding the Formation of Ethanol from Syngas", Maximilian Iglhaupt (CH), June 2018
38. "Theoretical Investigation of Precursor Molecules Formed During the Growth of Graphene on Liquid Copper", Viktoria Drontschenko (CH), July 2018
39. "SCC-DFTB Parametrization for Catalytically Relevant Surface Reconstructions of RuO₂ Using Particle Swarm Optimization", Dario Mrdovic (CH), July 2018
40. "Dynamic Effects on the Charge Transport Mobility in Organic Semiconductor Crystals", Nicolas Bergmann (CH), July 2018
41. "Wulff Construction of Anatase TiO₂ Nanoparticles", Johannes Lechner (CH), July 2018
42. "Approaching the Perpendicular Permittivity in the Vicinity of a Water/Dichloroethane Liquid-Liquid Interface by Utilizing Free Energy Calculations", Henry Lindner (CH), August 2018
43. "Lithium Migration Barriers in Low State Of Charge Li/Graphite Anodes", Maria Voronenko (CH), July 2019
44. "Implementation of Descriptors for Magnetic Resonance Tensorial Properties", Annalena Kofler (PH), September 2020
45. "A Lattice-Gas-Expansion for Lithium Intercalated Graphite", Krisztina Zsigmond (CH), October 2020
46. "OH Electrosorption on Pt(111)", Eduard Koller (CH), October 2020