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Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies.
Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Pei Z, et al. Among authors: yang j. J Phys Chem Lett. 2021 Mar 25;12(11):2712-2720. doi: 10.1021/acs.jpclett.1c00094. Epub 2021 Mar 11. J Phys Chem Lett. 2021. PMID: 33705139 Free PMC article.
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.
Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Yang J, et al. J Chem Phys. 2022 Mar 28;156(12):124104. doi: 10.1063/5.0082386. J Chem Phys. 2022. PMID: 35364897
Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report the derivation and impleme …
Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS …
Visualization of Electron Density Changes Along Chemical Reaction Pathways.
Lander C, Satalkar V, Yang J, Pan X, Pei Z, Chatterji A, Liu C, Nicholas KM, Cichewicz RH, Yang Z, Shao Y. Lander C, et al. Among authors: yang j, yang z. Mol Phys. 2023;121(9-10):e2113566. doi: 10.1080/00268976.2022.2113566. Epub 2022 Aug 23. Mol Phys. 2023. PMID: 37638114 Free PMC article.
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