| Theory of excited state decays and optical spectra: Application to polyatomic molecules Y Niu, Q Peng, C Deng, X Gao, Z Shuai The Journal of Physical Chemistry A 114 (30), 7817-7831, 2010 | 388 | 2010 |
| Evaluation of spin-orbit couplings with linear-response time-dependent density functional methods X Gao, S Bai, D Fazzi, T Niehaus, M Barbatti, W Thiel Journal of chemical theory and computation 13 (2), 515-524, 2017 | 287 | 2017 |
| Correlation function formalism for triplet excited state decay: combined spin–orbit and nonadiabatic couplings Q Peng, Y Niu, Q Shi, X Gao, Z Shuai Journal of Chemical Theory and Computation 9 (2), 1132-1143, 2013 | 212 | 2013 |
| Theoretical insights into the aggregation-induced emission by hydrogen bonding: a QM/MM study Q Wu, Q Peng, Y Niu, X Gao, Z Shuai The Journal of Physical Chemistry A 116 (15), 3881-3888, 2012 | 97 | 2012 |
| Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study X Gao, Q Peng, Y Niu, D Wang, Z Shuai Physical Chemistry Chemical Physics 14 (41), 14207-14216, 2012 | 57 | 2012 |
| Benchmarking quasiclassical mapping Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics X Gao, MAC Saller, Y Liu, A Kelly, JO Richardson, E Geva Journal of Chemical Theory and Computation 16 (5), 2883-2895, 2020 | 53 | 2020 |
| Theoretical design of polythienylenevinylene derivatives for improvements of light-emitting and photovoltaic performances Y Jiang, Q Peng, X Gao, Z Shuai, Y Niu, SH Lin Journal of Materials Chemistry 22 (10), 4491-4501, 2012 | 51 | 2012 |
| Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics E Mulvihill, X Gao, Y Liu, A Schubert, BD Dunietz, E Geva The Journal of chemical physics 151 (7), 2019 | 40 | 2019 |
| Non-Hermitian surface hopping X Gao, W Thiel Physical Review E 95 (1), 013308, 2017 | 39 | 2017 |
| Nonadiabatic molecular dynamics modeling of the intrachain charge transport in conjugated diketopyrrolo-pyrrole polymers X Gao, H Geng, Q Peng, J Ren, Y Yi, D Wang, Z Shuai The Journal of Physical Chemistry C 118 (13), 6631-6640, 2014 | 36 | 2014 |
| Simulating absorption spectra of multiexcitonic systems via quasiclassical mapping Hamiltonian methods X Gao, Y Lai, E Geva Journal of Chemical Theory and Computation 16 (10), 6465-6480, 2020 | 33 | 2020 |
| Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation Z Tong, X Gao, MS Cheung, BD Dunietz, E Geva, X Sun The Journal of Chemical Physics 153 (4), 2020 | 33 | 2020 |
| Electronic dynamics through conical intersections via quasiclassical mapping Hamiltonian methods Y Liu, X Gao, Y Lai, E Mulvihill, E Geva Journal of Chemical Theory and Computation 16 (7), 4479-4488, 2020 | 32 | 2020 |
| A nonperturbative methodology for simulating multidimensional spectra of multiexcitonic molecular systems via quasiclassical mapping Hamiltonian methods X Gao, E Geva Journal of Chemical Theory and Computation 16 (10), 6491-6502, 2020 | 29 | 2020 |
| Simulating energy transfer dynamics in the Fenna–Matthews–Olson complex via the modified generalized quantum master equation E Mulvihill, KM Lenn, X Gao, A Schubert, BD Dunietz, E Geva The Journal of Chemical Physics 154 (20), 2021 | 23 | 2021 |
| Improving the accuracy of quasiclassical mapping Hamiltonian methods by treating the window function width as an adjustable parameter X Gao, E Geva The Journal of Physical Chemistry A 124 (52), 11006-11016, 2020 | 17 | 2020 |
| Promoting intersystem crossing of a fluorescent molecule via single functional group modification R Liu, X Gao, M Barbatti, J Jiang, G Zhang The Journal of Physical Chemistry Letters 10 (6), 1388-1393, 2019 | 17 | 2019 |
| Near-field spectroscopy of nanoscale molecular aggregates X Gao, A Eisfeld The Journal of Physical Chemistry Letters 9 (20), 6003-6010, 2018 | 17 | 2018 |
| Non-Markovian Stochastic Schr\" odinger Equation: Matrix Product State Approach to the Hierarchy of Pure States X Gao, J Ren, A Eisfeld, Z Shuai Phys. Rev. A 105, L030202, 2022 | 16 | 2022 |
| Excitonic Wave Function Reconstruction from Near-Field Spectra Using Machine Learning Techniques F Zheng, X Gao, A Eisfeld PHYSICAL REVIEW LETTERS 123, 163202, 2019 | 13 | 2019 |
