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Publikationen
2024
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© American Institute of Physics
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© American Physical Society
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding
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© American Chemical Society
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method
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Theory of resonantly enhanced photo-induced superconductivity
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© Artikelauthoren
Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry
2023
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© Publication authors (CC-BY 4.0)
Benchmark Data Set of Crystalline Organic Semiconductors
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© American Institute of Physics
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
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© American Chemical Society
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method
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© Paper authors, CC-BY
Why DFT-Based Tight Binding Gives a Better Representation of the Potential at Metal-Solution Interfaces than DFT Does
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© American Chemical Society
Rapid Access to Ground- and Excited-State Properties of Gold Nanoclusters Coated with Organic Ligands: Evaluation of the DFTB Method Performance
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© American Chemical Society
Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu2Te Multiphase Transition Material
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© American Physical Society
Can Neural Quantum States Learn Volume-Law Ground States?
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© American Physical Society
Cavity Light-Matter Entanglement through Quantum Fluctuations
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© ACS Publications
Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States
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© American Physical Society
Hybrid functionals for periodic systems in the density functional tight-binding method
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© American Physical Society
Theory of nematic charge orders in kagome metals
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© American Chemical Society
Photoresponse of Solution-Synthesized Graphene Nanoribbon Heterojunctions on Diamond Indicating Phototunable Photodiode Polarity
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© Nature
Build-up and dephasing of Floquet–Bloch bands on subcycle timescales
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© American Physical Society
Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain
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© Elsevier
Fortnet, a software package for training Behler-Parrinello neural networks
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© AIP Publishing
Accelerating the density-functional tight-binding method using graphical processing units
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© Springer Nature
Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase
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© Privat
TBMaLT, a flexible toolkit for combining tight-binding and machine learning
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© American Physical Society