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Surface Effects on Anisotropic Photoluminescence in One-Dimensional Organic Metal Halide Hybrids
Luke M. McClintock, Long Yuan, Ziyi Song +10
One-dimensional (1D) organic metal halide hybrids exhibit strongly anisotropic optical properties, highly efficient light emission, and large Stokes shift, holding promises for nov…
Bulk Assembly of Organic Metal Halide Nanoribbons
Sujin Lee, Rijan Karkee, Azza Ben-Akacha +5
Organic metal halide hybrids with low-dimensional structures at the molecular level have received great attention recently for their exceptional structural tunability and unique ph…
Atomistic Mechanisms of Sliding in Few-Layer and Bulk Doped MoS
Enrique Guerrero, David A. Strubbe
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such…
Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids
Bradford A. Barker, David A. Strubbe
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quan…
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion
Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould +2
The non-additive kinetic potential is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DF…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS from First Principles
Enrique Guerrero, David A. Strubbe
Doping MoS with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS has been previously mainly studied in monolayer or few-layer form…