Publications

‪Thomas Frauenheim (2020). GW electronic structure calculations of cobalt defects in ZnO. Solid State Communications.

‪Thomas Frauenheim (2020). Electron paramagnetic resonance and theoretical study of gallium vacancy in β-Ga2O3. Appl. Phys. Lett. 117, 032101 (2020).

‪Thomas Frauenheim (2020). Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes. J. Phys. Chem. Lett. 2020, 11, 15, 6219–6226.

‪Thomas Frauenheim (2020). An adaptive design approach for defects distribution modeling in materials from first-principle calculations. Journal of Molecular Modeling.

‪Thomas Frauenheim (2020). A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations. J. Chem. Theory Comput. 2020, 16, 7, 4454–4469.

‪Thomas Frauenheim (2020). Exploring charge density distribution and electronic properties of hybrid organic-germanium layers. Physical Chemistry Chemical Physics.

‪Thomas Frauenheim (2020). Self-consistent potential correction for charged periodic systems.

‪Thomas Frauenheim (2020). Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers. J. Phys. Chem. C 2020, 124, 21, 11708–11715.

‪Thomas Frauenheim (2020). Intrinsic defects of GaSe. Journal of Physics: Condensed Matter 32 (28), 285503, 2020.

‪Thomas Frauenheim (2020). Inartificial Two-Dimensional Ge4Se9 Janus Structures with Appropriate Direct Band Gaps and Intrinsic Polarization Boosted Charge Separation for Photocatalytic Water Splitting. J. Phys. Chem. Lett. 2020, 11, 8, 3095–3102.

‪Thomas Frauenheim (2020). DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. J. Chem. Phys. 152, 124101 (2020).

‪Thomas Frauenheim (2019). Electronic Properties of Defective MoS2 Monolayers Subject to Mechanical Deformations: A First‐Principles Approach. physica status solidi (b) 257 (5), 1900541, 2020.

‪Thomas Frauenheim (1998). Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Physical Review B.