| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 643 | 2021 |
| Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis J Yang, Q Ou, Z Pei, H Wang, B Weng, Z Shuai, K Mullen, Y Shao The Journal of chemical physics 155 (6), 2021 | 38 | 2021 |
| Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational … Z Pei, Q Ou, Y Mao, J Yang, A Lande, F Plasser, W Liang, Z Shuai, ... The Journal of Physical Chemistry Letters 12 (11), 2712-2720, 2021 | 36 | 2021 |
| Vibronic coupling effect on the vibrationally resolved electronic spectra and intersystem crossing rates of a tadf emitter: 7-phqad S Lin, Z Pei, B Zhang, H Ma, WZ Liang The Journal of Physical Chemistry A 126 (2), 239-248, 2022 | 26 | 2022 |
| Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient J Yang, Z Pei, EC Leon, C Wickizer, B Weng, Y Mao, Q Ou, Y Shao The Journal of Chemical Physics 156 (12), 2022 | 13 | 2022 |
| Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations Z Pei, J Yang, J Deng, Y Mao, Q Wu, Z Yang, B Wang, CM Aikens, ... Physical Chemistry Chemical Physics 22 (46), 26852-26864, 2020 | 13 | 2020 |
| Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations J Yang, Z Pei, J Deng, Y Mao, Q Wu, Z Yang, B Wang, CM Aikens, ... Physical Chemistry Chemical Physics 22 (46), 26838-26851, 2020 | 11 | 2020 |
| Evaluation of Molecular Photophysical and Photochemical Properties Using Linear Response Time-Dependent Density Functional Theory with Classical Embedding: Successes and Challenges WZ Liang, Z Pei, Y Mao, Y Shao The Journal of Chemical Physics 156 (210901), 2022 | 9 | 2022 |
| Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model … Z Pei, Y Mao, Y Shao, W Liang The Journal of Chemical Physics 157 (164110), 2022 | 4 | 2022 |
| Constructing spin‐adiabatic states for the modeling of spin‐crossing reactions. I. A shared‐orbital implementation Y Tao, Z Pei, N Bellonzi, Y Mao, Z Zou, W Liang, Z Yang, Y Shao International Journal of Quantum Chemistry 120 (6), e26123, 2020 | 3 | 2020 |
| Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism … X Huang, Z Pei, WZ Liang The Journal of Chemical Physics 158 (4), 2023 | 2 | 2023 |
| Interactions of N-hydroxyamphetamine with an iron porphyrin: A unique intramolecular H-bond probed by DFT calculations Y Guan, J Londoño-Salazar, Z Pei, DR Powell, Y Shao, GB Richter-Addo Journal of Inorganic Biochemistry 231, 111779, 2022 | 1 | 2022 |
| Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations J Yang, Z Pei, J Deng, Y Mao, Q Wu, Z Yang, B Wang, CM Aikens, ... Physical Chemistry Chemical Physics 23 (14), 8936-8936, 2021 | 1 | 2021 |
| Visualization of Electron Density Changes Along Chemical Reaction Pathways C Lander, V Satalkar, J Yang, X Pan, Z Pei, A Chatterji, C Liu, ... Molecular Physics, 2022 | | 2022 |
Yihan ShaoUniversity of OklahomaVerified email at ou.edu
