
Publikationen
2025
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2024

© American Physical Society

© American Chemical Society
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

© Taylor & Francis
Toxicity of pesticide cocktails in amphibian larvae: understanding the impact of agricultural activity on aquatic ecosystems in the Salado River basin, Argentina

© Royal Society of Chemistry
Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations

© Publication authors (CC-BY-4.0)
Giant chiral magnetoelectric oscillations in a van der Waals multiferroic

© American Institute of Physics
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

© American Physical Society
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

© American Chemical Society
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method

© Publication authors (CC-BY-4.0)
Theory of resonantly enhanced photo-induced superconductivity

© Artikelauthoren
Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry
2023

© Publication authors (CC-BY 4.0)
Benchmark Data Set of Crystalline Organic Semiconductors

© American Institute of Physics
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations

© American Chemical Society
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

© Paper authors, CC-BY
Why DFT-Based Tight Binding Gives a Better Representation of the Potential at Metal-Solution Interfaces than DFT Does

© American Chemical Society
Rapid Access to Ground- and Excited-State Properties of Gold Nanoclusters Coated with Organic Ligands: Evaluation of the DFTB Method Performance

© American Chemical Society
Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu2Te Multiphase Transition Material

© American Physical Society
Can Neural Quantum States Learn Volume-Law Ground States?

© American Physical Society
Cavity Light-Matter Entanglement through Quantum Fluctuations

© ACS Publications
Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

© American Physical Society
Hybrid functionals for periodic systems in the density functional tight-binding method

© American Physical Society
Theory of nematic charge orders in kagome metals

© American Chemical Society
Photoresponse of Solution-Synthesized Graphene Nanoribbon Heterojunctions on Diamond Indicating Phototunable Photodiode Polarity

© Nature
Build-up and dephasing of Floquet–Bloch bands on subcycle timescales

© American Physical Society
Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain

© Elsevier
Fortnet, a software package for training Behler-Parrinello neural networks

© AIP Publishing
Accelerating the density-functional tight-binding method using graphical processing units

© Springer Nature
Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase

© Privat
TBMaLT, a flexible toolkit for combining tight-binding and machine learning

© American Physical Society