| Water structure and electric fields at the interface of oil droplets L Shi, RA LaCour, N Qian, JP Heindel, X Lang, R Zhao, T Head-Gordon, ... Nature 640 (8057), 87-93, 2025 | 93 | 2025 |
| The role of interfaces and charge for chemical reactivity in microdroplets RA LaCour, JP Heindel, R Zhao, T Head-Gordon Journal of the American Chemical Society 147 (8), 6299-6317, 2025 | 77 | 2025 |
| Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation M Ruan, H Li, Y Zhang, R Zhao, J Zhang, Y Wang, J Gao, Z Wang, ... Nature plants 9 (9), 1547-1557, 2023 | 43 | 2023 |
| Dynamic-then-static approach for core excitations of open-shell molecules R Zhao, A Grofe, Z Wang, P Bao, X Chen, W Liu, J Gao The Journal of Physical Chemistry Letters 12 (31), 7409-7417, 2021 | 30 | 2021 |
| Generalization of block-localized wave function for constrained optimization of excited determinants A Grofe, R Zhao, A Wildman, TF Stetina, X Li, P Bao, J Gao Journal of Chemical Theory and Computation 17 (1), 277-289, 2020 | 27 | 2020 |
| Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states R Zhao, CP Hettich, X Chen, J Gao npj computational materials 7 (1), 148, 2021 | 19 | 2021 |
| Excimer energies R Zhao, C Hettich, J Zhang, M Liu, J Gao The Journal of Physical Chemistry Letters 14 (12), 2917-2926, 2023 | 16 | 2023 |
| Minimal active space: NOSCF and NOSI in multistate density functional theory Y Lu, R Zhao, J Zhang, M Liu, J Gao Journal of Chemical Theory and Computation 18 (11), 6407-6420, 2022 | 16 | 2022 |
| Multistate energy decomposition analysis of molecular excited states CP Hettich, X Zhang, D Kemper, R Zhao, S Zhou, Y Lu, J Gao, J Zhang, ... Jacs Au 3 (7), 1800-1819, 2023 | 14 | 2023 |
| Origin of thiocyanate spectral shifts in water and organic solvents R Zhao, JC Shirley, E Lee, A Grofe, H Li, CR Baiz, J Gao The Journal of Chemical Physics 156 (10), 2022 | 13 | 2022 |
| Target state optimized density functional theory for electronic excited and diabatic states J Zhang, Z Tang, X Zhang, H Zhu, R Zhao, Y Lu, J Gao Journal of Chemical Theory and Computation 19 (6), 1777-1789, 2023 | 12 | 2023 |
| Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory H Zhu, R Zhao, Y Lu, M Liu, J Zhang, J Gao The Journal of Physical Chemistry A 127 (40), 8473-8485, 2023 | 9 | 2023 |
| Blueshift or redshift? Effect of hydrogen bonding interactions on the C≡ N stretching frequency of 5-cyanoindole Y Yang, R Zhao, W Zhang, J Gao, F Gai The Journal of Chemical Physics 161 (12), 2024 | 7 | 2024 |
| Minimal Active Space for Diradicals Using Multistate Density Functional Theory J Han, R Zhao, Y Guo, Z Qu, J Gao Molecules 27 (11), 3466, 2022 | 2 | 2022 |
| Can Charge Transfer Across C─ H⋅⋅⋅ O Hydrogen Bonds Stabilize Oil Droplets in Water? R Zhao, H Shen, RA LaCour, JP Heindel, M Head‐Gordon, ... Angewandte Chemie 137 (44), e202508145, 2025 | 1 | 2025 |
| Distorted Intermediate SX (1Bu–) State in Xanthophylls Drives Efficient Energy Transfer in Light-Harvesting Complex II T Ma, M Ruan, R Zhao, Z Wang, Y Wang, Y Huang, Y Weng, W Liu The Journal of Physical Chemistry Letters 16, 6711-6718, 2025 | 1 | 2025 |
| Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations R Zhao, Y Wang, J Gao, J Zhang Journal of Chemical Theory and Computation 20 (23), 10574-10587, 2024 | | 2024 |
| Probing the Interface of Oil-in-Water Emulsions RA LaCour, L Shi, N Qian, JP Heindel, R Zhao, W Min, T Head-Gordon 2025 AIChE Annual Meeting, 0 | | |
