60 citations · 150 across the 5 of their papers we have counts for
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physics.chem-ph2016★ 22 cited
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear v…
physics.chem-ph2016★ 13 cited
Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert Rüger +1
We evaluate the performance of spin-polarized DFTB within the SCC-DFTB (also known as DFTB2) model. The method has been implemented in the ADF modeling suite. We briefly review how…