2022
Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission (Journal article)
Xie, X., & Troisi, A. (2022). Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18(1), 394-405. doi:10.1021/acs.jctc.1c00831DOI: 10.1021/acs.jctc.1c00831
2019
Xie, X., Santana-Bonilla, A., Fang, W., Liu, C., Troisi, A., & Ma, H. (2019). Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(6), 3721-3729. doi:10.1021/acs.jctc.9b00122DOI: 10.1021/acs.jctc.9b00122
Nematiaram, T., Ciuchi, S., Xie, X., Fratini, S., & Troisi, A. (2019). Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 123(12), 6989-6997. doi:10.1021/acs.jpcc.8b11916DOI: 10.1021/acs.jpcc.8b11916
Harrelson, T. F., Dantanarayana, V., Xie, X., Koshnick, C., Nai, D., Fair, R., . . . Moulé, A. J. (2019). Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors. Materials Horizons, 6(1), 182-191. doi:10.1039/c8mh01069bDOI: 10.1039/c8mh01069b
2018
Xie, X., Santana-Bonilla, A., & Troisi, A. (2018). Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14(7), 3752-3762. doi:10.1021/acs.jctc.8b00235DOI: 10.1021/acs.jctc.8b00235