Xing Gao - Publications

Affiliations: 
Tsinghua National University, Beijing, Beijing Shi, China 
Area:
theoretical chemical physics

18 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Mulvihill E, Lenn KM, Gao X, Schubert A, Dunietz BD, Geva E. Simulating energy transfer dynamics in the Fenna-Matthews-Olson complex via the modified generalized quantum master equation. The Journal of Chemical Physics. 154: 204109. PMID 34241158 DOI: 10.1063/5.0051101  0.67
2020 Gao X, Geva E. Improving the Accuracy of Quasiclassical Mapping Hamiltonian Methods by Treating the Window Function Width as an Adjustable Parameter. The Journal of Physical Chemistry. A. PMID 33347304 DOI: 10.1021/acs.jpca.0c09750  0.625
2020 Tong Z, Gao X, Cheung MS, Dunietz BD, Geva E, Sun X. Erratum: "Charge transfer rate constants for the carotenoid-porphyrin-C molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation" [J. Chem. Phys. 153, 044105 (2020)]. The Journal of Chemical Physics. 153: 129901. PMID 33003760 DOI: 10.1063/5.0028384  0.596
2020 Gao X, Lai Y, Geva E. Simulating Absorption Spectra of Multi-Excitonic Systems via Quasiclassical Mapping Hamiltonian Methods. Journal of Chemical Theory and Computation. PMID 32877177 DOI: 10.1021/Acs.Jctc.0C00709  0.773
2020 Gao X, Geva E. A Nonperturbative Methodology for Simulating Multidimensional Spectra of Multiexcitonic Molecular Systems via Quasiclassical Mapping Hamiltonian Methods. Journal of Chemical Theory and Computation. PMID 32866005 DOI: 10.1021/Acs.Jctc.0C00843  0.697
2020 Tong Z, Gao X, Cheung MS, Dunietz BD, Geva E, Sun X. Charge transfer rate constants for the carotenoid-porphyrin-C molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation. The Journal of Chemical Physics. 153: 044105. PMID 32752699 DOI: 10.1063/5.0016160  0.682
2020 Liu Y, Gao X, Lai Y, Mulvihill E, Geva E. Electronic dynamics through conical intersections via quasi-classical mapping Hamiltonian methods. Journal of Chemical Theory and Computation. PMID 32421321 DOI: 10.1021/Acs.Jctc.0C00177  0.715
2020 Gao X, Sallerr MAC, Liu Y, Kelly A, Richardson JO, Geva E. Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 32227993 DOI: 10.1021/Acs.Jctc.9B01267  0.808
2019 Zheng F, Gao X, Eisfeld A. Excitonic Wave Function Reconstruction from Near-Field Spectra Using Machine Learning Techniques. Physical Review Letters. 123: 163202. PMID 31702362 DOI: 10.1103/Physrevlett.123.163202  0.309
2019 Mulvihill E, Gao X, Liu Y, Schubert A, Dunietz BD, Geva E. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. The Journal of Chemical Physics. 151: 074103. PMID 31438690 DOI: 10.1063/1.5110891  0.745
2019 Gao X, Eisfeld A. Charge and energy transfer in large molecular assemblies: Quantum state diffusion with an adaptive basis. The Journal of Chemical Physics. 150: 234115. PMID 31228906 DOI: 10.1063/1.5095578  0.382
2017 Gao X, Thiel W. Non-Hermitian surface hopping. Physical Review. E. 95: 013308. PMID 28208473 DOI: 10.1103/Physreve.95.013308  0.378
2016 Gao X, Bai S, Fazzi D, Niehaus T, Barbatti M, Thiel W. Evaluation of spin-orbit couplings with linear-response TDDFT, TDA, and TD-DFTB. Journal of Chemical Theory and Computation. PMID 27959528 DOI: 10.1021/Acs.Jctc.6B00915  0.373
2014 Gao X, Geng H, Peng Q, Ren J, Yi Y, Wang D, Shuai Z. Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers Journal of Physical Chemistry C. 118: 6631-6640. DOI: 10.1021/Jp412782N  0.422
2013 Peng Q, Niu Y, Shi Q, Gao X, Shuai Z. Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-Orbit and Nonadiabatic Couplings. Journal of Chemical Theory and Computation. 9: 1132-43. PMID 26588756 DOI: 10.1021/Ct300798T  0.335
2012 Gao X, Peng Q, Niu Y, Wang D, Shuai Z. Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 14207-16. PMID 22491526 DOI: 10.1039/C2Cp40347A  0.4
2012 Wu Q, Peng Q, Niu Y, Gao X, Shuai Z. Theoretical insights into the aggregation-induced emission by hydrogen bonding: a QM/MM study. The Journal of Physical Chemistry. A. 116: 3881-8. PMID 22455476 DOI: 10.1021/Jp3002367  0.303
2010 Niu Y, Peng Q, Deng C, Gao X, Shuai Z. Theory of excited state decays and optical spectra: application to polyatomic molecules. Journal of Physical Chemistry A. 114: 7817-7831. PMID 20666533 DOI: 10.1021/Jp101568F  0.312
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