| Extended Koopmans' theorem at the second‐order perturbation theory Y Gu, X Xu Journal of Computational Chemistry 41 (12), 1165-1174, 2020 | 20 | 2020 |
| Second-order analytic derivatives for XYG3 type of doubly hybrid density functionals: Theory, implementation, and application to harmonic and anharmonic vibrational frequency … Y Gu, Z Zhu, X Xu Journal of Chemical Theory and Computation 17 (8), 4860-4871, 2021 | 7 | 2021 |
| Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals Y Gu, X Xu The Journal of Chemical Physics 153 (4), 2020 | 6 | 2020 |
| Cavity Control of Molecular Spectroscopy and Photophysics B Gu, Y Gu, VY Chernyak, S Mukamel Accounts of Chemical Research 56 (20), 2753-2762, 2023 | 5 | 2023 |
| Manipulating attosecond charge migration in molecules by optical cavities Y Gu, B Gu, S Sun, H Yong, VY Chernyak, S Mukamel Journal of the American Chemical Society 145 (27), 14856-14864, 2023 | 5 | 2023 |
| Symmetry dilemma of doubly hybrid density functionals for equilibrium molecular property calculations Y Gu, X Xu Journal of Chemical Theory and Computation 17 (12), 7745-7752, 2021 | 5 | 2021 |
| A correlation–relaxation-balanced direct method at the second order perturbation theory for accurate ionization potential predictions Y Gu, X Xu Physical Chemistry Chemical Physics 22 (39), 22342-22348, 2020 | 1 | 2020 |
| Chemical bond reorganization in intramolecular proton transfer revealed by ultrafast X-ray photoelectron spectroscopy Y Gu, H Yong, B Gu, S Mukamel Proceedings of the National Academy of Sciences 121 (17), e2321343121, 2024 | | 2024 |
