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physics.chem-ph2024
Spin parameter optimization for spin-polarized extended tight-binding methods
Siyavash Moradi, Rebecca Tomann, Josie Hendrix +2
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulati…
physics.chem-ph2024
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
Nicola Bogo, Christopher J. Stein
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. How…