| Machine-learning-assisted free energy simulation of solution-phase and enzyme reactions X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ... Journal of chemical theory and computation 17 (9), 5745-5758, 2021 | 67 | 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 | 40 | 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 |
| 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 | 14 | 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 |
| Ab initio quantum many-body description of superconducting trends in the cuprates ZH Cui, J Yang, J Tölle, HZ Ye, H Zhai, R Kim, X Zhang, L Lin, ... arXiv preprint arXiv:2306.16561, 2023 | 3 | 2023 |
| Multi-site reaction dynamics through multi-fragment density matrix embedding C Li, J Yang, X Zhang, G Kin-Lic Chan The Journal of Chemical Physics 158 (13), 2023 | 1 | 2023 |
| 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 121 (9-10), e2113566, 2023 | | 2023 |
Yihan ShaoUniversity of OklahomaVerified email at ou.edu
