| 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 | 323 | 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 | 223 | 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 | 165 | 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 | 92 | 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 | 54 | 2012 |
| 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 | 47 | 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 | 46 | 2020 |
| Non-Hermitian surface hopping X Gao, W Thiel Physical Review E 95 (1), 013308, 2017 | 35 | 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 | 33 | 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 | 31 | 2020 |
| 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), 074103, 2019 | 31 | 2019 |
| Electronic dynamics through conical intersections via quasi-classical mapping Hamiltonian methods Y Liu, X Gao, Y Lai, E Mulvihill, E Geva Journal of Chemical Theory and Computation, 2020 | 28 | 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 | 27 | 2020 |
| Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical … Z Tong, X Gao, MS Cheung, BD Dunietz, E Geva, X Sun The Journal of Chemical Physics 153 (4), 044105, 2020 | 27 | 2020 |
| Near-Field Spectroscopy of Nanoscale Molecular Aggregates X Gao, A Eisfeld The journal of physical chemistry letters 9 (20), 6003-6010, 2018 | 16 | 2018 |
| 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), 204109, 2021 | 14 | 2021 |
| 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 | 14 | 2019 |
| 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, 2020 | 13 | 2020 |
| 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 |
| Charge and energy transfer in large molecular assemblies: Quantum state diffusion with an adaptive basis X Gao, A Eisfeld The Journal of chemical physics 150 (23), 234115, 2019 | 6 | 2019 |
