https://www.selleckchem.com/pr....oducts/3-methyladeni
We study computationally the electronic spectra of C60 thin films using the recently developed density functional theory (DFT) framework combining a screened range separated hybrid (SRSH) functional with a polarizable continuum model (PCM). The SRSH-PCM approach achieves excellent correspondence between the frontier orbital's energy levels and the ionization potential and electron affinity of the molecular system at the condensed phase and consequently leads to high quality electronic excitation energies when used in time-depend
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