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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 22(19), p. 14453-14461, 2017
DOI: 10.1039/c7cp01534h
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Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach
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Abstract
The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization.