个人简介

Graduate Dissertation Fellowship, Wayne State University (2003) Dan Trivich Memorial Award, Wayne State University (2003) Thomas C. Rumble Fellowship, Wayne State University (2002) Outstanding Student Leadership Award, University of Science and Technology of China (1998) National Award for Major Scientific and Technological Contributions, the Bureau of Education, China (1997) Award for Achievement in College Education, the Academy of Science, China (1997) Guang-Hua Fellowship, University of Science and Technology of China (1997) Outstanding Undergraduate Student Award, University of Science and Technology of China (1995, 1998)

研究领域

Theoretical Chemistry

Research in the Li group focuses on developing and applying electronic structure theories and ab initio molecular dynamics for studying properties and reactions, in particular non-adiabatic reactions that take place in large systems, such as polymers, biomolecules, and clusters.

近期论文

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J. Kasper, X. Li, “Natural Transition Orbitals for Complex Two-Component Excited State Calculations,” J. Comput. Chem., 2020, Just Accepted. C. A. Hoelzel, H. Hu, C. H. Wolstenholme, B. A. Karim, K. T. Munson, K. H. Jung, Y. Liu, H. P. Yennawar, J. B. Asbury, X. Li, X. Zhang, “A General Strategy to Enhance Donor-Acceptor Molecules Using Solvent-Excluding Substituents,” Angew. Chem., 2020, 59, 4785-4792. J. Kasper, D. Gamelin, X. Li, “Theoretical Investigation of Quantum Confinement on the Rashba Effect in ZnO Semiconductor Nanocrystals,” J. Chem. Phys., 2020, 152, 014308. V. Singh, M. R. Zoric, G. N. Hargenrader, A. Valentine, O. Zivojinovic, D. R. Milic, X. Li, K. D. Glusac, “Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies,” J. Phys. Chem. Lett., 2020, 11, 210-216. J. Wang, J. Zhang, Q. Xue, H. Liu, Q. Xue, X. Li, C. Chueh, H. Yip, Z. Zhu, and A. K.-Y. Jen , “High Efficiency and Luminance All-inorganic Perovskite Solar Cells Enabled by Defect Passivation Using Lewis Base 6TIC-4F,” Nat. Commun, 2019, Just Accepted. L. Koulias, D. B. Williams-Young, D. Nascimento, A. E. DePrince, X. Li, “Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster,” J. Chem. Theory Comput., 2019, 15, 6617-6624. K. Xie, X. Li, T. Cao, “Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials,” Adv. Materials, 2019, 1904306. S. Sun, R. Beck, D. B. Williams-Young, X. Li, “Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals,” J. Chem. Theory Comput., 2019, 15, 6824-6831. A. Clark, M. J. Servis, Z. Liu, E. Martinez-Baez, J. Su, E. R. Batista, P. Yang, A. Wildman, T. F. Stetina, X. Li, K. Newcomb, E. J. Maginn, J. Autschbach, D. A. Dixon, “Chapter 5: Solvent Extraction through the Lens of Advanced Modeling and Simulation,” Ion Exchange and Solvent Extraction, 2019, CRC Press, Boca Raton, FL, USA. A. Valentine, J. J. Radler, A. Mills, P. Kim, F. N. Castellano, L. X. Chen, X. Li, “Resolving the Ultrafast Intersystem Crossing in a Bimetallic Platinum Complex,” J. Chem. Phys., 2019, 151, 114303. A. Valentine, X. Li, “Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods,” J. Chem. Phys., 2019, 151, 084107. D. B. Williams-Young, A. Petrone, S. Sun, T. F. Stetina P. Lestrange, C. E. Hoyer, D. R. Nascimento, L. Koulias, A. Wildman, J. M. Kasper, J. J. Goings, F. Ding, A. E. DePrince III, E. F. Valeev, X. Li, “The Chronus Quantum (ChronusQ) Software Package,” WIREs Comput. Mol. Sci, 2019, e1436. S. E. Creutz, H. Liu, M. E. Kaiser, X. Li, D. R. Gamelin, “Structural Diversity in Cesium-Bismuth-Halide Nanocrystals,” Chem. Mater., 2019, 31, 4685-4697. T. F. Stetina, S. Sun, D. B. Williams-Young, X. Li, “Modeling Magneto-Photoabsorption Using Time-Dependent Complex Generalized Hartree-Fock,” ChemPhotoChem, 2019, 3, 1-9. M. Crane, A. Petrone, R. A. Beck, M. Lim, X. Zhou, X. Li, R. M. Stroud, P. Pauzauskie, “High Pressure, High Temperature Molecular Doping of Nanodiamond,” Sci. Adv., 2019, 5, eaau6073. T. F. Stetina, J. M. Kasper, X. Li, “Modeling L2,3-Edge X-ray Absorption Spectroscopy with Linear Response Exact Two-Component Relativistic Time-Dependent Density Functional Theory,” J. Chem. Phys., 2019, 150, 234103. R. Senanayake, D. B. Lingerfelt, G. Kuda-Singappulige, X. Li, C. Aikens, “Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires,” J. Phys. Chem. C., 2019, 123, 14734–14745. T. F. Stetina, S. Sun, D. B. Lingerfelt, A. Clark, X. Li, “The Role of Excited State Proton Relays on the Photochemical Dynamics of Water Nanodroplets,” J. Phys. Chem. Lett., 2019, 10, 3694-3698. A. Jenkins, H. Liu, J. Kasper, M. Frisch, X. Li, “Variational Relativistic Two-Component Complete Active Space Self-Consistent Field Method,” J. Chem. Theory Comput., 2019, 15, 2974–2982. C. Hoyer, D. B. Williams-Young, C. Huang, X. Li, “Embedding Non-Collinear Two-Component Electronic Structure in a Collinear Quantum Environment,” J. Chem. Phys., 2019, 150, 174114.