Articles with "polarized continuum" as a keyword



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Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model.

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Published in 2019 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.9b00480

Abstract: A screened-range separated hybrid (SRSH) functional in combination with a polarized continuum model (PCM) was recently implemented within a consistent dielectric polarization treatment. The SRSH-PCM demonstrated excellent agreement of the calculated fundamental orbital gaps with… read more here.

Keywords: state; polarized continuum; state energies; range separated ... See more keywords