Molecules in Environments: Towards Systematic Quantum Embedding of Electrons and Drude Oscillators
M. Ditte
Uni Luxembourg, 2024
Development of Practical Non-Local Many-Body Polarization Functionals
S. Góger
Uni Luxembourg, 2023
Machine Learning Force Fields Under the Microscope: Stability, Reliability, and Performance Analysis
G. C. Fonseca
Uni Luxembourg, 2023
Chemistry and Physics of Positrons Interacting with Atoms, Molecules and Fields
J. A. Charry Martinez
Uni Luxembourg, 2023
Machine Learning Force Fields: Towards Modelling Flexible Molecules
V. Vassilev Galindo
Uni Luxembourg, 2022
Intermolecular Interactions in Static Electric Fields Studied with Quantum Mechanics and Quantum Electrodynamics
M. R. Karimpour
Uni Luxembourg, 2022
Van der Waals Dispersion Interactions in Biomolecular Systems
M. Stöhr
Uni Luxembourg, 2020
Towards more Efficient and Performant Computations in Quantum Chemistry with Machine Learning
W. Pronobis
TU Berlin, 2020
Towards Exact Molecular Dynamics Simulations with Machine-Learned Models
S. Chmiela
TU Berlin, 2019
Thermodynamics and Aggregation Kinetics of Lysozyme-Derived Peptides
A. A. H. Zanjani
Uni Luxembourg, 2019
First principles modeling of molecular crystals
J. Hoja
Uni Luxembourg, 2018
Learning representations of atomistic systems with deep neural networks
K. Schütt
TU Berlin, 2018
Towards unified density-functional model of van der Waals interactions
J. Hermann
HU Berlin, 2017
The Role of van der Waals Interactions on the Electronic Properties of Molecules and Materials
N. Ferri
TU Berlin, 2017
Adsorption of Atoms and Molecules on Surfaces
V. Gonzalo Ruiz López
TU Berlin, 2016
Understanding the role of van der Waals forces in solids from first principles
G.-X. Zhang
TU Berlin, 2014
Efficient modelling of linear electronic polarization in materials using atomic response functions
V. V. Gobre
TU Berlin, 2014
