Theses


In our group we offer a broad range of final theses to motivated students.
If you are interested in doing a BSc / MSc thesis or internship, take a look at our Research Projects and current Thesis Offers as below and don’t hesitate to contact us to ask for a thesis topic in your field of interest.

Completed Theses

  • Creation and Benchmarking of a customized TorchANI model
    Machine Learning Energy Potentials and Molecular Dynamics

    BA: dated 09/2021, Supervisor: Alessio Gagliardi, Felix Mayr
  • Compute the Electronic Coupling of Organic Semiconductor Molecules using Constrained Density Functional Theory
    BA: dated 06/2021, Supervisor: Alessio Gagliardi, Michael Rinderle
  • DFT-based computation of the transfer integral between organic semiconductor molecules
    BA: dated 05/2021, Supervisor: Alessio Gagliardi, Felix Mayr
  • Calculation of Electrostatic Interactions in 2D Slab Geometries via MMM2D
    BA: dated 03/2021, Supervisor: Alessio Gagliardi, Manuel Gößwein
  • Testautomatisierung für Fahrer-Assistenzsysteme (Python Dev, API, GUI)
    IP: dated 10/2021, Supervisor: Alessio Gagliardi, Felix Mayr
  • Transition Metal Perovskites as Bifunctional ORR and OER Electrocatalysts Screened by DFT and Machine Learning
    MA: dated 02/2021, Supervisor: Alessio Gagliardi, Felix Mayr
  • Machine Learning for the Investigation of 2D-perovskite Energy Band Gaps
    MA: dated 01/2021, Supervisor: Alessio Gagliardi, Felix Mayr
  • Simulation of Electrostatic Interactions via Particle-Particle Particle-Mesh and Ewald Summation
    BA: dated 11/2020, Supervisor: Alessio Gagliardi, Manuel Gößwein
  • Kinetic Monte Carlo Simulation of the Organic-Aqueous Electrolyte Interface
    A first step towards elucidating charge transfer mechanisms
    MA: dated 01/2020, Supervisor: Alessio Gagliardi, Waldemar Kaiser, Marlon Rück
  • Simulation of Core-Shell Nanowires for Thermoelectric Applications
    MA: dated 01/2020, Supervisor: Alessio Gagliardi, Waldemar Kaiser
  • Comparison of Machine Learning Algorithms for IoT Applications on Low Power Microcontrollers
    BA: dated 12/2019, Supervisor: Alessio Gagliardi, Michael Rinderle
  • Kinetic Monte Carlo Simulation of the Organic/Aqueous Electrolyte Interface: A first step towards elucidating charge transfer mechanisms
    MA: dated 11/2019, Supervisor: Alessio Gagliardi, Marlon Rück
  • Kinetic Monte Carlo Simlation for Oxygen Reduction Reaction in Proton-Exchange Membrane Fuel Cells
    MA: dated 10/2019, Supervisor: Alessio Gagliardi, Marlon Rück
  • Kinetic Monte Carlo Simulation of Filament Formation in Memristive Devices
    MA: dated 08/2019, Supervisor: Alessio Gagliardi, Michael Rinderle
  • A Kinetic Monte Carlo Model for the Oxygen Reduction Reaction in Proton-Exchange Membrane Fuel Cells
    FP: dated 04/2019, Supervisor: Alessio Gagliardi, Marlon Rück
  • Simulation of Core-Shell Nanowires
    FP: dated 04/2019, Supervisor: Alessio Gagliardi, Waldemar Kaiser
  • Injection Models for Kinetic Monte Carlo modelling of Bulk-Heterojunction Organic Solar Cells
    FP: dated 03/2019, Supervisor: Alessio Gagliardi, Waldemar Kaiser
  • Modelling of Recombination Losses in Organic Solar Cells
    BA: dated 03/2019, Supervisor: Alessio Gagliardi, Waldemar Kaiser
  • Industrial placement at OPV applications, Merck
    FP: dated 11/2018, Supervisor: Alessio Gagliardi
  • Semi-automatic solution for photoelectric-sensor testing-rail
    IP: dated 10/2018, Supervisor: Alessio Gagliardi
  • Simulation of Core-Shell Nanowires
    FP: dated 10/2018, Supervisor: Alessio Gagliardi, Waldemar Kaiser
  • Kinetic Monte Carlo Modeling of Exciton Dynamics in Organic Solar Cells
    MA: dated 09/2018, Supervisor: Alessio Gagliardi
  • Machine Learning Bandgaps of Inorganic Lead-Free Mixed Halide Perovskites for Photovoltaic Applications
    MA: dated 09/2018, Supervisor: Alessio Gagliardi, Aliaksandr Bandarenka
  • Multiscale Modelling of Charge Transport in Organic Semiconductors Utilizing the Concept of Machine Learning
    MA: dated 06/2018, Supervisor: Alessio Gagliardi, Alexander Holleitner
  • Research Internship Report on Contact Models for Organic Solar Cells
    FP: dated 03/2018, Supervisor: Alessio Gagliardi, Waldemar Kaiser
  • Polymer Chains in Kinetic Monte Carlo Simulation
    BA: dated 11/2017, Supervisor: Alessio Gagliardi, Aliaksandr Bandarenka
  • MOVPE Growth and Characterization of GaInAsSb for the Integration in 4-Junction Solar Cells
    MA: dated 11/2017, Supervisor: David Lackner EFTH, Alessio Gagliardi
  • Mapping of Trap Densities in Pentacene through Modelling and Simulation of 2D-Resistive Network
    FP: dated 08/2017, Supervisor: Alessio Gagliardi, Mohammed Darwish
  • Charge Carrier Transport in Organic Semiconductor Devices: Establishing a Connection between kinetic Monte Carlo and Drift Diffusion Models
    BA: dated 03/2017, Supervisor: Alessio Gagliardi, Tim Albes
  • Mapping of Trap Densities in Pentacene through Modelling and Simulation of 2D-Resistive Network
    BA: dated 03/2017, Supervisor: Alessio Gagliardi, Mohammed Darwish
  • Modeling and Simulation of the Organophosphonate Molecules on Silicon/Aluminium Oxide Substrate by Use of the DFT
    BA: dated 10/2016, Supervisor: Alessio Gagliardi, Mohammed Darwish
  • Visualization of Local Current Densities in Bulk-Heterojunction Organic Solar Cells
    BA: dated 06/2016, Supervisor: Alessio Gagliardi, Tim Albes
  • Statistical Evaluation of Charge Carrier Dynamics in Organic Solar Cells
    BA: dated 06/2016, Supervisor: Alessio Gagliardi, Tim Albes
  • Mesh Processing of Complex Morphologies in Solar Cells for Finite Element Simulation
    MA: dated 11/2015, Supervisor: Alessio Gagliardi
  • Quantum Transport through monolayer of organophosphonate molecules on silicon/silicon oxide substrates
    MA: dated 07/2015, Supervisor: Alessio Gagliardi
  • Validierungstests einer Motorsteuerung
    IP: dated 02/2015, Supervisor: Alessio Gagliardi, Stephan Huber
  • Study on Perovskite Photodiodes
    IP: dated 12/2014, Supervisor: Alessio Gagliardi, Aldo Di Carlo
  • Kinetic Monte Carlo Modelling of Bulk-Heterojunction Organic Solar Cells
    DA: dated 05/2014, Supervisor: Alessio Gagliardi

MA: Master Thesis, BA: Bachelor Thesis, DA: Diploma Thesis,
FP: Forschungspraxis, IP: Ingenieurpraxis