Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00086
Abstract: Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT)… read more here.
Keywords: range; triplet; range separated; polarizable continuum ... See more keywords
Electronic structure of multi-component organic molecular materials: Evaluation of range-separated hybrid functionals.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00138
Abstract: Range-separated hybrid (RSH) functionals have become a tool of choice to study the intra- and inter-molecular electronic states in organic materials. These functionals provide the most accurate descriptions of the electronic structure when the range-separation… read more here.
Keywords: range; electronic structure; multi component; range separated ... See more keywords
Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model.
Sign Up to like & getrecommendations! 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
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Physics"
DOI: 10.1063/1.4975321
Abstract: The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory… read more here.
Keywords: range; level alignment; metal; range separated ... See more keywords