Past Ph.D. Theses from the Group

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M. R. Karimpour
Intermolecular Interactions in Static Electric Fields Studied with Quantum Mechanics and Quantum Electrodynamics
Uni Luxembourg, 2022
V. Vassilev Galindo
Machine Learning Force Fields: Towards Modelling Flexible Molecules
Uni Luxembourg, 2022
M. Stöhr
Van der Waals Dispersion Interactons in Biomolecular Systems: Quantum-Mechanical Insights and Methodological Advances
Uni Luxembourg, 2020
W. Pronobis
Towards more Efficient and Performant Computations in Quantum Chemistry with Machine Learning
TU Berlin, 2020
K. Schütt
Learning representations of atomistic systems with deep neural networks
Tu Berlin, 2018
S. Chmiela
Towards Exact Molecular Dynamics Simulations with Invariant Machine-Learned Models.
TU Berlin, 2019
J. Hoja
First principles modeling of molecular crystals: crystal structure prediction and vibrational properties.
Uni Luxembourg, 2018
J. Hermann
Towards unified density-functional model of van der Waals interactions
HU Berlin, 2017
V. Gonzalo Ruiz López
Adsorption of Atoms and Molecules on Surfaces: Density-Functional Theory with Screened van der Waals Interactions.
TU Berlin, 2016
V. V. Gobre
Efficient modelling of linear electronic polarization in materials using atomic response functions.
TU Berlin, 2014
G.-X. Zhang
Understanding the role of van der Waals forces in solids from first principles.
TU Berlin, 2014
N. Ferri
The Role of van der Waals Interactions on the Electronic Properties of Molecules and Materials.
TU Berlin, 2017