A comparative study of the performance of some density functionals for vibronic spectra
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Sciences"
DOI: 10.1007/s12039-017-1309-z
Abstract: Computed vibronic spectra of four molecules, tetracene, octatetraene, anthracene and pyrene are compared to the experimental spectra with a view to determine the functional that can give the best description. Using a statistical analysis, it… read more here.
Keywords: study performance; comparative study; performance density; functionals vibronic ... See more keywords
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00520
Abstract: Local hybrid functionals are evaluated in linear-response TDDFT computations for a broad range of excited-state properties including excited-state structures, fluorescence and phosphorescence energies and the vibronic shape of absorption and phosphorescence spectra. Computation of such… read more here.
Keywords: excited state; phosphorescence; hybrid functionals; vibronic spectra ... See more keywords
Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00236
Abstract: Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small-amplitude motions (SAM) treated as harmonic.… read more here.
Keywords: flexible systems; spectra flexible; simulation vibronic; simulation ... See more keywords
High-Resolution Vibronic Spectra of Molecules on Molybdenum Disulfide Allow for Rotamer Identification.
Sign Up to like & getrecommendations! Published in 2018 at "ACS nano"
DOI: 10.1021/acsnano.8b07414
Abstract: Tunneling spectroscopy is an important tool for the chemical identification of single molecules on surfaces. Here, we show that oligothiophene-based large organic molecules which only differ by single bond orientations can be distinguished by their… read more here.
Keywords: vibronic spectra; identification; resolution vibronic; molybdenum disulfide ... See more keywords