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  1. Relativistic Resolution-of-the-Identity with Cholesky Integral Decomposition
    Samragni Banerjee,Tianyuan Zhang, Kenneth G. Dyall, Xiaosong Li
    Journal of Chemical Physics2023, 159, 111149
  2. Multicomponent Cholesky Decomposition: Application to Nuclear–Electronic Orbital Theory
    Aodong Liu, Tianyuan Zhang, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Chemical Theory and Computation2023, 19, 18, 6255-6262
  3. Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
    Jordan Ehrman, Ernesto Martinez-Baez, Andrew J. Jenkins, and Xiaosong Li
    Journal of Chemical Theory and Computation2023, 19,17, 5785-5790
  4. Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
    Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang, Xiaosong Li, and A. Eugene DePrince III
    Journal of Chemical Physics2023, 159, 044113
  5. Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics
    Mathew Chow, Eleftherios Lambros, Xiaosong Li, and Sharon Hammes-Schiffer
    Journal of Chemical Theory and Computation2023, 19, 3839-3848
  6. Scalar Breit Interaction for Molecular Calculations
    Shichao Sun, Jordan Ehrman, Tianyuan Zhang, Qiming Sun, Kenneth G. Dyall, Xiaosong Li
    Journal of Chemical Physics2023, 158, 171101
  7. Revealing Excited State Trajectories on Potential Energy Surfaces with Atomic Resolution in Real Time
    Denis Leshchev, Andrew Valentine, Pyosang Kim, Alexis Mills, arnab chakraborty, Elisa Biasin, Kristoffer Haldrup, Darren Hsu, Matthew Kirschner, Dolev Rimmerman, Matthieu Chollet, James Glownia, Tim van Driel, Felix Castellano, Xiaosong Li, Lin X. Chen
    Angewandte Chemie International Edition2023, 62, e202304615
  8. Colloidal, Room-Temperature Growth of Metal Oxide Shells on InP Quantum Dots
    Nayon Park, Ryan A. Beck, Kevin K. Hoang, Dylan M. Ladd, Jared E. Abramson, Ricardo A. Rivera-Maldonado, Hao A. Nguyen, Madison Monahan, Gerald T. Seidler, Michael F. Toney, Xiaosong Li, and Brandi M. Cossairt
    Inorganic Chemistry2023, 62, 6674-6687
  9. Manifestation of the Interplay between Spin-Orbit and Jahn-Teller Effects in Au25 Superatom UV-Vis Fingerprint Spectra
    Can Liao, Manzhou Zhu, De-en Jiang, Xiaosong Li
    Chemical Science2023, 14, 4666-4671
  10. Electron Scattering with Ethane Adsorbed on Rare Gas Multilayers: Hole Transfer, Coulomb Decay, and Ion Dissociation
    Sramana Kundu, Hang Hu, Xiaosong Li, Micah Schaible, and Thomas M. Orlando
    Journal of Chemical Physics2023, 158, 124309
  11. Solvent Induced Proton Polarization within the Nuclear−Electronic Orbital Framework
    Eleftherios Lambros, Benjamin Link, Mathew Chow, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Physical Chemistry Letters2023, 14, 2990-2995
  12. Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron–Nuclear Dynamics
    Xiaolin Liu, Dugan Hayes, Lin X. Chen, and Xiaosong Li
    Journal of Physical Chemistry A2023, 127, 1831-1838
  13. Electronic Structures and Spectroscopic Signatures of Noble-Gas-Doped Nanodiamonds
    Ryan A. Beck, Yue Huang, Alessio Petrone, Joseph W. Abbott, Peter J. Pauzauskie, and Xiaosong Li
    ACS Physical Chemistry Au2023, 10.1021/acsphyschemau.2c00072
  14. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives
    Can Liao, Joseph M. Kasper, Andrew J. Jenkins, Ping Yang, Enrique R. Batista, Michael J. Frisch, and Xiaosong Li
    Journal of the American Chemical Society Au2023, 3, 358-367
  15. Enabling Photo-Crosslinking and Photo-Sensitizing Properties for Synthetic Fluorescent Protein Chromophores
    Huan Feng, Prof. Qun Zhao, Beirong Zhang, Hang Hu, Meng Liu, Prof. Kaifeng Wu, Xiaosong Li, Xin Zhang, Lihua Zhang, Yu Liu
    Angewandte Chemie International Edition2023, 62, e202215215
  16. Correlated Dirac-Coulomb-Breit Multiconfigurational Self-Consistent-Field Methods
    Chad E. Hoyer, Lixin Lu, Hang Hu, Kirill Shumilov, Shichao Sun, Stefan Knecht, and Xiaosong Li
    Journal of Chemical Physics2023, 158, 044101
  17. Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells
    Fulvio Perrella, Xiaosong Li, Alessio Petrone, and Nadia Rega
    Journal of the American Chemical Society Au2023, 3, 70-79
  18. Understanding External Pressure Effects and Interlayer Orbital Exchange Pathways in the Two-Dimensional Magnet─Chromium Triiodide
    Ryan A. Beck, Shichao Sun, Xiaodong Xu, Daniel R. Gamelin, Ting Cao, and Xiaosong Li
    Journal of Physical Chemistry A2022, 126, 19327-19335
  19. Simultaneous Optimization of Nuclear–Electronic Orbitals
    Aodong Liu, Mathew Chow, Andrew Wildman, Michael J. Frisch, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Physical Chemistry A2022, 126, 7033-7039
  20. Efficient Evaluation of the Breit Operator in the Pauli Spinor Basis
    Shichao Sun, Jordan N. Ehrman, Qiming Sun, and Xiaosong Li
    The Journal of Chemical Physics2022, 157, 064112
  21. Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group
    Chad E. Hoyer, Hang Hu, Lixin Lu, Stefan Knecht, and Xiaosong Li
    Journal of Physical Chemistry A2022, 126, 5011-5020
  22. Ligand-Structure-Dependent Coherent Vibrational Wavepacket Dynamics in Pyrazolate-Bridged Pt(II) Dimers
    Tae Wu Kim, Pyosang Kim, Alexis W. Mills, Arnab Chakraborty, Sarah Kromer, Andrew J. S. Valentine, Felix N. Castellano, Xiaosong Li, and Lin X. Chen
    The Journal of Physical Chemistry C2022, 126, 11487-11497
  23. Proton-Coupled Electron Transfer in a Ruthenium(II) Bipyrimidine Complex in Its Ground and Excited Electronic States
    Matthew C. Drummer, Ravindra B. Weerasooriya, Nikita Gupta, Erik J. Askins, Xiaolin Liu, Andrew J. S. Valentine, Xiaosong Li, and Ksenija D. Glusac
    The Journal of Physical Chemistry A2022, 126, 4349-4358
  24. Exploring Potential Energy Surfaces Using Reinforcement Machine Learning
    Alexis W. Mills, Joshua J. Goings, David Beck, Chao Yang, and Xiaosong Li
    Journal of Chemical Information and Modeling2022, 62, 3169-3179
  25. Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory
    Lixin Lu, Hang Hu, Andrew Jenkins, Xiaosong Li
    Journal of Chemical Theory and Computation2022, 18, 2983-2992
  26. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  27. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
    Prachi Sharma, Andrew J. Jenkins, Giovanni Scalmani, Michael J. Frisch, Donald G. Truhlar, Laura Gagliardi, and Xiaosong Li
    Journal of Chemical Theory and Computation2022, 18, 2947-2954
  28. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  29. Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes
    Joseph M. Kasper, Xiaosong Li, Stosh A. Kozimor, Enrique R. Batista, and Ping Yang
    Journal of Chemical Theory and Computation2022, 18, 2171-2179
  30. Solvated Nuclear–Electronic Orbital Structure and Dynamics
    Andrew Wildman, Zhen Tao, Luning Zhao, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Chemical Theory and Computation2022, 18, 1340-1346
  31. Long-Lived Excited State in a Solubilized Graphene Nanoribbon
    Matthew C. Drummer, Ravindra B. Weerasooriya, Nikita Gupta, Brian T. Phelan, Andrew J. S. Valentine, Amy A. Cordones, Xiaosong Li, Lin X. Chen, and Ksenija D. Glusac
    The Journal of Physical Chemistry C2022, 126, 1946-1957
  32. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  33. Unveiling Ultrafast Dynamics in Bridged Bimetallic Complexes using Optical and X-ray Transient Absorption Spectroscopies
    Michael W. Mara, Brian T. Phelan, Zhu-Lin Xie, Tae Wu Kim, Darren J. Hsu, Xiaolin Liu, Andrew J. S. Valentine, Pyosang Kim, Xiaosong Li, Shin-ichi Adachi, Tetsuo Katayama, Karen L. Mulfort, Lin X. Chen
    Chemical Science2022, 13, 1715-1724
  34. Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra
    Andrew J. Jenkins, Hang Hu, Lixin Lu, Michael J. Frisch, and Xiaosong Li
    Journal of Chemical Theory and Computation2022, 18, 141-150
  35. Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis
    Zhu-Lin Xie, Xiaolin Liu, Andrew J. S. Valentine, Vincent M. Lynch, David M. Tiede, Xiaosong Li, Karen L. Mulfort
    Angewandte Chemie International Edition2022, 61, e202111764
  36. Phase-Controlled Synthesis and Quasi-Static Dielectric Resonances in Silver Iron Sulfide (AgFeS2) Nanocrystals
    Soohyung Lee, Chad E. Hoyer, Can Liao, Xiaosong Li, Vincent C. Holmberg
    Small2022, 18, 2104975
  37. Determination of the SmO+ Bond Energy by Threshold Photodissociation of the Cryogenically Cooled Ion
    Anton Lachowicz, Evan H. Perez, Nicholas S. Shuman, Shaun G. Ard, Albert A. Viggiano, Peter B. Armentrout, Joshua J.Goings, Prachi Sharma, Xiaosong Li, Mark A Johnson
    Journal of Chemical Physics2021, 155, 174303
  38. General Design Rules for Bimetallic Platinum(II) Complexes
    Alexis W. Mills, Andrew J. S. Valentine, Kevin Hoang, Subhangi Roy, Felix N. Castellano, Lin X. Chen, and Xiaosong Li
    Journal of Physical Chemistry A2021, 125, 9438-9449
  39. Chapter 10 - On the Finite Nuclear Effect and Gaussian Basis Set for Four-Component Dirac Hartree-Fock Calculations
    Shichao Sun, Torin F. Stetina, Tianyuan Zhang, and Xiaosong Li
    Rare Earth Elements and Actinides: Progress in Computational Science Applications2021, 1388, 207-218
  40. Spin Photovoltaic Effect in Magnetic van der Waals Heterostructures
    Tiancheng Song, Eric Anderson, Matisse Wei-Yuan Tu, Kyle Seyler, Takashi Taniguchi, Kenji Watanabe, Michael A. McGuire, Xiaosong Li, Ting Cao, Di Xiao, Wang Yao, Xiaodong Xu
    Science Advances2021, 7, eabg8094
  41. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  42. Tuning the Interfacial Stoichiometry of InP Core and InP/ZnSe Core/Shell Quantum Dots
    Nayon Park, Forrest W. Eagle, Asher J. DeLarme, Madison Monahan, Talia LoCurto, Ryan Beck, Xiaosong Li, and Brandi M. Cossairt
    Journal of Chemical Physics2021, 155, 084701
  43. Tunable Band-Edge Potentials and Charge Storage in Colloidal Tin-Doped Indium Oxide (ITO) Nanocrystals
    Jose J. Araujo, Carl K. Brozek, Hongbin Liu, Anna Merkulova, Xiaosong Li, and Daniel R. Gamelin
    ACS Nano2021, 15, 14116-14124
  44. Ultrafast Excited-State Dynamics of Photoluminescent Pt(II) Dimers Probed by a Coherent Vibrational Wavepacket
    Pyosang Kim, Andrew J. S. Valentine, Subhangi Roy, Alexis W. Mills, Arnab Chakraborty, Felix N. Castellano, Xiaosong Li, and Lin X. Chen
    Journal of Physical Chemistry Letters2021, 12, 6794-6803
  45. Defect-Induced Magnetic Skyrmion in a Two-Dimensional Chromium Triiodide Monolayer
    Ryan A. Beck, Lixin Lu, Peter V. Sushko, Xiaodong Xu, and Xiaosong Li
    Journal of the American Chemical Society Au2021, 1, 1362-1367
  46. Exact-Two-Component Block-Localized Wave Function: A Simple Scheme for the Automatic Computation of Relativistic ΔSCF
    Adam Grofe, Jiali Gao, and Xiaosong Li
    Journal of Chemical Physics2021, 155, 014103
  47. Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory
    Brandon C. Cooper, Lauren N. Koulias, Daniel R. Nascimento, Xiaosong Li, and A. Eugene DePrince III
    Journal of Physical Chemistry A2021, 125, 5438-5447
  48. Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation
    Sun, Shichao and Stetina, Torin F. and Zhang, Tianyuan and Hu, Hang and Valeev, Edward F. and Sun, Qiming and Li, Xiaosong
    Journal of Chemical Theory and Computation2021, 17, 3388-3402
  49. Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals
    Tianyuan Zhang, Xiaolin Liu, Edward F. Valeev, and Xiaosong Li
    Journal of Physical Chemistry A2021, 125, 4258-4265
  50. Relationship between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water
    Vinícius Wilian D. Cruzeiro, Andrew Wildman, Xiaosong Li, and Francesco Paesani
    Journal of Physical Chemistry Letters2021, 12, 3996-4002
  51. Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics
    Luning Zhao, Andrew Wildman, Fabijan Pavošević, John C. Tully, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Physical Chemistry Letters2021, 12, 3497-3502
  52. Interplays of Electron and Nuclear Motions along CO Dissociation Trajectory in Myoglobin Revealed by Ultrafast X-rays and Quantum Dynamics Calculations
    Megan L. Shelby, Andrew Wildman, Dugan Hayes, Michael W. Mara, Patrick J. Lestrange, Marco Cammarata, Lodovico Balducci, Maxim Artamonov, Henrik T. Lemke, Diling Zhu, Tamar Seideman, Brian M. Hoffman, Xiaosong Li, and Lin X. Chen
    Proceedings of the National Academy of Sciences of the United States of America2021, 118, e2018966118
  53. Iron-Content-Dependent, Quasi-Static Dielectric Resonances and Oxidative Transitions in Bornite and Chalcopyrite Copper Iron Sulfide Nanocrystals
    Soohyung Lee, Sandeep Ghosh, Chad E. Hoyer, Hongbin Liu, Xiaosong Li, and Vincent C. Holmberg
    Chem. Mater.2021, 33, 1821-1831
  54. High-Efficiency Quasi-2D Perovskite Solar Cells Incorporating 2,2′-Biimidazolium Cation
    Weifei Fu, Ting Zhao, Hongbin Liu, Francis Lin, Lijian Zuo, Xiaosong Li, Alex K.-Y. Jen
    Solar RRL2021, 5, 2000700
  55. All-Inorganic CsPbI3 Quantum Dot Solar Cells with Efficiency over 16% by Defect Control
    Linlin Zhang, Cuiting Kang, Guizhi Zhang, Zhenxiao Pan, Zhaoshuai Huang, Shuaihang Xu, Huashang Rao, Hongbin Liu, Shengfan Wu, Xin Wu, Xiaosong Li, Zonglong Zhu, Xinhua Zhong, Alex K.-Y. Jen
    Advanced Functional Materials2021, 31, 2005930
  56. Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants
    Adam Grofe, Ruoqi Zhao, Andrew Wildman, Torin F. Stetina, Xiaosong Li, Peng Bao, and Jiali Gao
    J. Chem. Theory Comput.2021, 17, 277-289
  57. Nuclear-Electronic Orbital Ehrenfest Dynamics
    Luning Zhao, Andrew Wildman, Zhen Tao, Patrick Schneider, Sharon Hammes-Schiffer, and Xiaosong Li
    J. Chem. Phys.2020, 153, 224111
  58. Ab Initio Methods for L-edge X-ray Absorption Spectroscopy
    Joseph M. Kasper, Torin F. Stetina, Andrew J. Jenkins, and Xiaosong Li
    Chem. Phys. Rev.2020, 1, 011304
  59. The “Hole” Story in Ionized Water from the Perspective of Ehrenfest Dynamics
    Lu, Lixin; Wildman, Andrew; Jenkins, Andrew; Young, Linda; Clark, Aurora; Li, Xiaosong
    J. Phys. Chem. Lett.2020, 11, 9946-9951
  60. Efficient Intermolecular Energy Exchange and Soft-ionization of Water at Nanoplatelet Interfaces
    Jones, Brant; Hu, Hang; Aleksandrov, Alexandr; Smith, William; Clark, Aurora; Li, Xiaosong; Orlando, Thomas
    J. Phys. Chem. Lett.2020, 11, 10088-10093
  61. Ultrafast Nonradiative Decay of a Dipolar Plasmon-like State in Naphthalene
    Kuda-Singappulige, Gowri; Wildman, Andrew; Lingerfelt, David; Li, Xiaosong; Aikens, Christine
    J. Phys. Chem. A2020, 124, 9729-9737
  62. Photophysics of Graphene Quantum Dot Assemblies with Axially Coordinated Cobaloxime Catalysts
    Varun Singh, Nikita Gupta, George Hargenrader, Erik Askins, Andrew Valentine, Gaurav Kumar, Michael Mara, Neeraj Agarwal, Xiaosong Li, Lin Chen, Amy Cordones, and Ksenija Glusac
    J. Chem. Phys.2020, 153, 124903
  63. AggFluor: Fluorogenic Toolbox Enables Direct Visualization of the Multi-Step Protein Aggregation Process in Live Cells
    Charles Wolstenholme, Hang Hu, Songtao Ye, Brian Funk, Divya Jain, Chia-Heng Hsiung, Gang Ning, Yu Liu, Xiaosong Li, and Xin Zhang
    J. Am. Chem. Soc.2020, 142, 17515-17523
  64. Relativistic Two-Component Projection-Based Quantum Embedding for Open-Shell Systems
    Chad Hoyer, Xiaosong Li
    J. Chem. Phys.2020, 153, 094113
  65. Perspective on Kramers Symmetry Breaking and Restoration in Relativistic Electronic Structure Methods for Open-Shell Systems
    Joseph Kasper, Andrew Jenkins, Shichao Sun, Xiaosong Li
    J. Chem. Phys.2020, 153, 090903
  66. Localized Relativistic Two-Component Methods for Ground and Excited State Calculations
    Tianyuan Zhang, Joseph M. Kasper, Xiaosong Li
    Annual Reports in Computational Chemistry2020, 16, 17-37
  67. Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters
    Gowri Kuda-Singappulige; David Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20477-20487
  68. Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems
    Olivia Hull; David B. Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20834-20845
  69. Spectroscopic Signatures of the B and H4 Polyatomic Nitrogen Aggregates in Nanodiamond
    Ryan A. Beck, Lixin Lu, Alessio Petrone, Amanda C. Ong, Peter J. Pauzauskie, and Xiaosong Li
    J. Phys. Chem. C2020, 124, 18275-18283
  70. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations
    Pavosevic, Fabijan; Tao, Zhen; Culpitt, Tanner; Zhao, Luning; Li, Xiaosong; Hammes-Schiffer, Sharon
    J. Phys. Chem. Lett.2020, 11, 6435-6442
  71. Real-Time Time-Dependent Electronic Structure Theory
    Li, Xiaosong; Govind, Niranjan; Isborn, Christine; DePrince, A. Eugene; Lopata, Kenneth
    Chem. Rev.2020, 120, 9951-9993
  72. Interfacial Modification through a Multifunctional Molecule for Inorganic Perovskite Solar Cells with over 18% Efficiency
    Tiantian Liu, Jie Zhang, Xin Wu, Hongbin Liu, Fengzhu Li, Xiang Deng, Francis Lin, Xiaosong Li, Zonglong Zhu, Alex K.-Y. Jen
    Solar RRL2020, 4, 2000205
  73. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence
    Shichao Sun and Xiaosong Li
    J. Chem. Theory Comput.2020, 16, 4533-4542
  74. Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
    H. Hu, A. Jenkins, H. Liu, J. Kasper, M. Frisch, X. Li
    J. Chem. Theory Comput.2020, 15, 2975-2984
  75. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation
    L. Zhao, Z. Tao, F. Pavosevic, A. Wildman, S. Hammes-Schiffer, X. Li
    J. Phys. Chem. Lett.2020, 11, 4052-4058
  76. Natural Transition Orbitals for Complex Two-Component Excited State Calculations
    J. Kasper, X. Li
    J. Comput. Chem.2020, 41, 1557-1563
  77. A General Strategy to Enhance Donor-Acceptor Molecules Using Solvent-Excluding Substituents
    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
    Angew. Chem.2020, 59, 4785-4792
  78. Theoretical Investigation of Quantum Confinement on the Rashba Effect in ZnO Semiconductor Nanocrystals
    J. Kasper, D. Gamelin, X. Li
    J. Chem. Phys.2020, 152, 14308
  79. Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies
    V. Singh, M. R. Zoric, G. N. Hargenrader, A. Valentine, O. Zivojinovic, D. R. Milic, X. Li, K. D. Glusac
    J. Phys. Chem. Lett.2020, 11, 210-216
  80. Highly Efficient All-Inorganic Perovskite Solar Cells with Suppressed Non-radiative Recombination by a Lewis Base
    J. Wang, J. Zhang, Q. Xue, H. Liu, Q. Xue, X. Li, C. Chueh, H. Yip, Z. Zhu, and A. K.-Y. Jen
    Nat. Commun2020, 11, 177
  81. The Chronus Quantum (ChronusQ) Software Package
    Williams-Young, David B and Petrone, Alessio and Sun, Shichao and Stetina, Torin F and Lestrange, Patrick and Hoyer, Chad E and Nascimento, Daniel R and Koulias, Lauren and Wildman, Andrew and Kasper, Joseph and Goings, Joshua J. and Ding, Feizhi and DePrince III, A. Eugene and Valeev, Edward F. and Li, Xiaosong
    WIREs Comput. Mol. Sci2020, 10, e1436
  82. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster
    L. Koulias, D. B. Williams-Young, D. Nascimento, A. E. DePrince, X. Li
    J. Chem. Theory Comput.2019, 15, 6617-6624
  83. Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials
    K. Xie, X. Li, T. Cao
    Adv. Materials2019, 1904306
  84. Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
    S. Sun, R. Beck, D. B. Williams-Young, X. Li
    J. Chem. Theory Comput.2019, 15, 6824-6831
  85. Chapter 5: Solvent Extraction through the Lens of Advanced Modeling and Simulation
    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
    Ion Exchange and Solvent Extraction2019, CRC Press, Boca Raton, FL, USA
  86. Resolving the Ultrafast Intersystem Crossing in a Bimetallic Platinum Complex
    A. Valentine, J. J. Radler, A. Mills, P. Kim, F. N. Castellano, L. X. Chen, X. Li
    J. Chem. Phys.2019, 151, 114303
  87. Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods
    A. Valentine, X. Li
    J. Chem. Phys.2019, 151, 84107
  88. Structural Diversity in Cesium-Bismuth-Halide Nanocrystals
    S. E. Creutz, H. Liu, M. E. Kaiser, X. Li, D. R. Gamelin
    Chem. Mater.2019, 31, 4685-4697
  89. Modeling Magneto-Photoabsorption Using Time-Dependent Complex Generalized Hartree-Fock
    T. F. Stetina, S. Sun, D. B. Williams-Young, X. Li
    ChemPhotoChem2019, 3, 1-9
  90. High Pressure, High Temperature Molecular Doping of Nanodiamond
    M. Crane, A. Petrone, R. A. Beck, M. Lim, X. Zhou, X. Li, R. M. Stroud, P. Pauzauskie
    Sci. Adv.2019, 5, eaau6073
  91. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Linear Response Exact Two-Component Relativistic Time-Dependent Density Functional Theory
    T. F. Stetina, J. M. Kasper, X. Li
    J. Chem. Phys.2019, 150, 234103
  92. Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires
    R. Senanayake, D. B. Lingerfelt, G. Kuda-Singappulige, X. Li, C. Aikens
    J. Phys. Chem. C.2019, 123, 14734–14745
  93. The Role of Excited State Proton Relays on the Photochemical Dynamics of Water Nanodroplets
    T. F. Stetina, S. Sun, D. B. Lingerfelt, A. Clark, X. Li
    J. Phys. Chem. Lett.2019, 10, 3694-3698
  94. Variational Relativistic Two-Component Complete Active Space Self-Consistent Field Method
    A. Jenkins, H. Liu, J. Kasper, M. Frisch, X. Li
    J. Chem. Theory Comput.2019, 15, 2974–2982
  95. Embedding Non-Collinear Two-Component Electronic Structure in a Collinear Quantum Environment
    C. Hoyer, D. B. Williams-Young, C. Huang, X. Li
    J. Chem. Phys.2019, 150, 174114
  96. An Ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Non-Perturbative Treatment of Magnetic Field
    S. Sun, D. B. Williams-Young, X. Li
    J. Chem. Theory Comput.2019, 15, 3162–3169
  97. Carboxylate Anchors Act as Exciton Reporters in 1.3 nm Indium Phosphide Nanoclusters
    J. Leger, M. Friedfeld, R. Beck, J. Gaynor, A. Petrone, X. Li, B. Cossairt, M. Khalil
    J. Phys. Chem. Lett.2019, 10, 1833–1839
  98. Time-dependent Complete Active Space Embedded in Polarizable Force Field
    H. Liu, A. J. Jenkins, A. Wildman, M. J. Frisch, F. Lipparini, B. Mennucci, X. Li
    J. Chem. Theory Comput.2019, 15, 1633–1641
  99. Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model
    A. Wildman, G. Donati, F. Lipparini, B. Mennucci, X. Li
    J. Chem. Theory Comput.2019, 15, 43-51
  100. Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
    S. Sun, D. B. Williams-Young, T. F. Stetina, X. Li
    J. Chem. Theory Comput.2019, 15, 348-356
  101. X-ray Absorption Signatures of Hydrogen-bond Structure in Water-Alcohol Solutions
    T. F. Stetina, A. Clark, X. Li
    Int. J. Quantum Chem.2019, 119, 25802
  102. A 0D/3D Heterostructured All-Inorganic Halide Perovskite Solar Cell with High Performance and Enhanced Phase Stability
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    W. Liang, S. A. Fischer, M. J. Frisch, X. Li
    J. Chem. Theory Comput.2011, 7, 3540
  207. Characterization of Excited-state Magnetic Exchange in Mn2+-doped ZnO Quantum Dots using Time-Dependent Density Functional Theory
    E. Badaeva, J. W. May, J. Ma, D. R. Gamelin, X. Li
    J. Phys. Chem. C2011, 115, 20986
  208. Solvents Level Dipole Moments
    W. Liang, X. Li, L. R. Dalton, B. H. Robinson, B. E. Eichinger
    J. Phys. Chem. B2011, 115, 12566
  209. Efficient First-Principles Electronic Dynamics
    W. Liang, C. T. Chapman, X. Li
    J. Chem. Phys.2011, 134, 184102
  210. Ultrafast Coherent Electron-hole Separation Dynamics in a Fullerene Derivative
    C. T. Chapman, W. Liang, X. Li
    J. Phys. Chem. Lett.2011, 2, 1189
  211. Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores
    D. H. Bale, B. E. Eichinger, W. Liang, X. Li, L. R. Dalton, B. H. Robinson, and P. J. Reid
    J. Phys. Chem. B2011, 115, 3505
  212. Open-system Electronic Dynamics and Thermalized Electronic Structure
    C. T. Chapman, W. Liang, X. Li
    J. Chem. Phys.2011, 134, 24118
  213. Geometry Optimization with Multilayer Methods Using Least-Squares Minimization
    W. Liang, C. T. Chapman, M. J. Frisch, X. Li
    J. Chem. Theory Comput.2010, 6, 3352
  214. Rational Design using Dewar’s Rules for Enhancing the First Hyperpolarizability of Nonlinear Optical Chromophores
    J. Hung, W. Liang, J. Luo, Z. Shi, A. K.-Y. Jen, X. Li.
    J. Phys. Chem. C2010, 114, 22284
  215. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate
    W. Liang, H. Wang, J. Hung, X. Li, M. J. Frisch
    J. Chem. Theory Comput.2010, 6, 2034
  216. Tuning the Kinetics and Energetics of Diels-Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High Temperature Crosslinked Electro-Optic Polymers
    Z. Shi, W. Liang, J. Luo, S. Huang, B. Polishak, X. Li, T. Younkin, B. Block, A. Jen
    Chem. Mater.2010, 22, 5601
  217. Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length
    W. Liang, C. M. Isborn, A. Lindsay, X. Li, S. M. Smith, R. J. Levis
    J. Phys. Chem. A2010, 114, 6201
  218. Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study
    Y. Feng, E. Badaeva, D. R. Gamelin, and X. Li
    J. Phys. Chem. Lett.2010, 1, 1927
  219. Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime
    S. M. Smith, D. A. Romanov, X. Li, J. A. Sonk, H. B. Schlegel, R. J. Levis
    J. Phys. Chem. A2010, 114, 2576
  220. Obtaining Hartree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search
    W. Liang, C. M. Isborn, X. Li
    J. Chem. Phys.2009, 131, 204101
  221. Charge-controlled magnetism in colloidal doped semiconductor nanocrystals
    S. T. Ochsenbein, Y. F., K. M. Whitaker, E. Badaeva, W. K. Liu, X. Li, and D. R. Gamelin
    Nature Nanotechnology2009, 4, 681
  222. Singlet-triplet Transitions in Real-time Time-dependent Hartree-Fock and Density Functional Theory
    C. M. Isborn, X. Li
    J. Chem. Theory Comput.2009, 5, 2415
  223. Ehrenfest dynamics with time-dependent density functional theory calculation of lifetimes and resonant widths of charge-transfer states of Li+ near an aluminum cluster surface
    C. L. Moss, C. M. Isborn, X. Li
    Phys. Rev. A2009, 80, 24503
  224. Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization
    X. Li, C. L. Moss, W. Liang, Y. Feng
    J. Chem. Phys.2009, 130, 234115
  225. Laser controlled dissociation of C2H22+: Ehrenfest dynamics using time-dependent density functional theory
    W. Liang, C. M. Isborn, X. Li
    J. Phys. Chem. A2009, 113, 3463
  226. Theoretical Characterization of Electronic Transitions in Co2+– and Mn2+-Doped ZnO Nanocrystals
    E. Badaeva, C. M. Isborn, Y. Feng, S. T. Ochsenbein, D. R. Gamelin, X. Li
    J. Phys. Chem. C2009, 113, 8710
  227. Modeling the Doubly-Excited State with Time-Dependent Hartree-Fock and Density Functional Theories
    C. M. Isborn, X. Li
    J. Chem. Phys.2008, 129, 204107
  228. Generation of Multiple Excitations in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principle Calculations on Small PbSe and CdSe Clusters
    C. M. Isborn, S. Kilina, X. Li, O. Prezhdo
    J. Phys. Chem. C2008, 112, 18291
  229. First Order Simultaneous Optimization of Molecular Geometry and Electronic Wave Function
    C. L. Moss, X. Li
    J. Chem. Phys.2008, 129, 114102
  230. Rational Enhancement of Second order Nonlinearity: Bis-(4-methoxyphenyl)-heteroaryl-amino Donor–Based Chromophores – Design, Synthesis and Electro-optic Activity
    J. A. Davies, A. Elangovan, P. A. Sullivan, B. C. Olbricht, D. H. Bale, E. R. Ewy, C. M. Isborn, B. E. Eichinger, B. H. Robinson, P. J. Reid, X. Li, L. R. Dalton
    J. Am. Chem. Soc.2008, 130, 10565
  231. Investigation of pure and Co2+-doped ZnO quantum dot electronic structures using the density functional theory: choosing the right functional
    E. Badaeva, Y. Feng, D. R. Gamelin, X. Li
    New J. Phys.2008, 10, 55013
  232. Dispersive Kinetics from Single-Molecules Oriented in Single Crystals of Potassium Acid
    K. L. Wustholz, E. D. Bott, C. M. Isborn, X. Li, B. Kahr, P. J. Reid
    J. Phys. Chem. C2007, 111, 9146
  233. TDDFT Ehrenfest Dynamics: Collisions between Atomic Oxygen and Graphite Clusters
    C. M. Isborn, X. Li, J. C. Tully
    J. Chem. Phys.2007, 126, 134307
  234. Ab Initio Time Resolved Density Functional Theory for Lifetimes of Excited Adsorbate States at Metal Surfaces
    X. Li, J. C. Tully
    Chem. Phys. Lett.2007, 439, 199
  235. A Numerical Simulation of Non-adiabatic Electron Excitation in the Strong-Field Regime: 3. Polyacene Neutrals and Cations
    S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel
    J. Phys. Chem. A2007, 111, 6920
  236. Electronic Optical Response of Molecules in Intense Fields: Comparison of TD-HF, TD-CIS and TD-CIS(D) Approaches
    H. B. Schlegel, S. M. Smith, X. Li
    J. Chem. Phys.2007, 126, 244110
  237. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
    X. Li, M. J. Frisch
    J. Chem. Theory. Comput.2006, 2, 835
  238. A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime 2: Linear Polyene Cations
    S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel
    J. Phys. Chem. A2005, 109, 10527
  239. Ab Initio Ehrenfest Dynamics
    X. Li, J. C. Tully, H. B. Schlegel, M. J. Frisch
    J. Chem. Phys.2005, 123, 84106
  240. A Time-Dependent Hartree-Fock Approach for Studying the Electronic Optical Response of Molecules in Intense Fields
    X. Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel
    Phys. Chem. Chem. Phys.2005, 7, 233
  241. A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes
    S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel
    J. Phys. Chem. A2005, 109, 5176
  242. Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O⋅−+CH3Cl
    J. Li, X. Li, S. Shaik, H. B. Schlegel
    J. Phys. Chem. A2004, 108, 8526
  243. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation
    X. Li, H. B. Schlegel
    J. Phys. Chem. A2004, 108, 468
  244. Blue-Shifted Lithium Bonds
    Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    Chem. Commun.2004, 1, 88
  245. Blue-Shifted Dihydrogen Bonds
    Y. Feng, S. W. Zhao, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    J. Phys. Org. Chem.2004, 17, 1099
  246. Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations
    S. M. Smith, A. N. Markevitch, D. A. Romanov, X. Li, R. J. Levis, H. B. Schlegel
    J. Phys. Chem. A2004, 108, 11063
  247. On the Correlation between the Blue Shift of Hydrogen Bonding and the Proton Donor-Proton Acceptor Distance
    J. T. Wang, Y. Feng, L. Liu, X. Li, Q. X. Guo
    Chinese J. Chem.2004, 22, 642
  248. Density Matrix Search Using Direct Inversion in the Iterative Subspace as a Linear Scaling Alternative to Diagonalization in Electronic Structure Calculations
    X. Li, J. M. Millam, G. E. Scuseria, M. J. Frisch, H. B. Schlegel
    J. Chem. Phys.2003, 119, 7651
  249. Blue-Shifted Hydrogen Bonds with Proton-Donors Incapable of Rehybridization
    J. T. Wang, Y. Feng, L. Liu, X. Li, Q. X. Guo
    Chem. Lett.2003, 32, 746
  250. An Ab Initio Direct Classical Trajectory Study of S-Tetrazine Photodissociation
    X. Li, S. Anand, J. M. Millam, H. B. Schlegel
    Phys. Chem. Chem. Phys.2002, 4, 2554
  251. On the Physical Origin of Blue-Shifted Hydrogen Bonds
    X. Li, L. Liu, H. B. Schlegel
    J. Am. Chem. Soc.2002, 124, 9639
  252. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics
    H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, M. J. Frisch
    J. Chem. Phys.2002, 117, 8694
  253. Pi-Type and Sigma-Type Cation-Pi Complexes of Atomic Cations
    R. Chen, Y. H. Cheng, L. Liu, X. Li, Q. X. Guo
    Res. Chem. Intermediat.2002, 28, 41
  254. Counterion Effects on the Cation-Pi Interaction between Alkaline Earth Cations and Benzene
    Y. H. Cheng, L. Liu, Y. Fu, R. Chen, X. Li, Q. X. Guo
    J. Phys. Chem. A2002, 106, 11215
  255. Substituent Effects on the Blue-Shifting Hydrogen Bonds between X-C⋅⋅⋅C-CF2-H and Water
    J. M. Fan, K. C. Zhang, L. Liu, X. Li, Q. X. Guo
    Chinese J. Chem.2002, 20, 247
  256. Steric Effect Is an Additional Possible Cause of Blue-Shifting Hydrogen Bonds
    Y. Fang, J. M. Fan, L. Liu, X. Li, Q. X. Guo
    Chem. Lett.2002, 31, 116
  257. Effects of Hydrogen Bonding to Amines on the Phenol/Phenoxyl Radical Oxidation
    Y. Fang, L. Liu, Y. Feng, X. Li, Q. X. Guo
    J. Phys. Chem. A2002, 106, 4669
  258. Radical Stabilization Energies of Substituted XNH⋅ Radicals
    K. S. Song, Y. H. Cheng, Y. Fu, L. Liu, X. Li, Q. X. Guo
    J. Phys. Chem. A2002, 106, 6651
  259. Substituent Effects in X-C≡C-H⋅⋅⋅NH3 (or OH2, FH) Hydrogen Bonding
    R. Cheng, K. C. Zhang, L. Liu, X. Li, Q. X. Guo
    Chem. Phys. Lett.2001, 338, 61
  260. Glyoxal Photodissociation. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → H2 + 2CO
    X. Li, J. M. Millam, H. B. Schlegel
    J. Chem. Phys.2001, 114, 8897-8904
  261. Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → CO + H2CO
    X. Li, J. M. Millam, H. B. Schlegel
    J. Chem. Phys.2001, 115, 6907
  262. Photodissociation of Glyoxal: Resolution of a Paradox
    X. Li, H. B. Schlegel
    J. Chem. Phys.2001, 114, 8
  263. Charge-Transfer Interaction: A Driving Force for Cyclodextrin Inclusion Complexation
    L. Liu, K. S. Song, X. Li, Q. X. Guo
    J. Incl. Phenom. Macro.2001, 40, 35
  264. A Theoretical Study on the Inclusion Complexation of Cyclodextrins with Radical Cations and Anions
    T. W. Mu, L. Liu, X. Li, Q. X. Guo
    J. Phys. Org. Chem.2001, 14, 559
  265. A Quantum-Chemical Study on the Molecular Recognition of Beta-Cyclodextrin with Ground and Excited Xanthones
    K. S. Song, C. R. Hou, L. Liu, X. Li, Q. X. Guo
    J. Photoch. Photobio. A2001, 139, 105
  266. A Systematic Quantum Chemistry Study on Cyclodextrins
    X. Li, L. Liu, T. W. Mu, Q. X. Guo
    Monatsh. Chem.2000, 131, 849
  267. A Theoretical Study on the Structure and Properties of Phenothiazine Derivatives and Their Radical Cations
    X. Li, L. Liu, T. W. Mu, Q. X. Guo, Y. C. Liu
    Res. Chem. Intermediat.2000, 26, 375
  268. Ab Initio Molecular Dynamics Studies of the Photodissociation of Formaldehyde, H2CO → H2 + CO: Direct Classical Trajectory Calculations by MP2 and Density Functional Theory
    X. Li, J. M. Millam, H. B. Schlegel
    J. Chem. Phys.2000, 113, 10062
  269. Orientation Conversion in the Complexation of Alpha-Cyclodextrin with 4-Fluorophenol: A PM3 Quantum Chemical Study
    L. Liu, X. Li, Q. X. Guo
    J. Mol. Struct.-Therochem.2000, 530, 31
  270. Interplay between Molecular Recognition and Redox Properties: A Theoretical Study of the Inclusion Complexation of Beta-Cyclodextrin with Phenothiazine and Its Radical Cation
    L. Liu, X. Li, T. W. Mu, Q. X. Guo, Y. C. Liu
    J. Incl. Phenom. Macro.2000, 38, 199
  271. PM3 Studies on the Complexation of Alpha-Cyclodextrin with Benzaldehyde and Acetophenone
    L. Liu, X. Li, K. S. Song, Q. X. Guo
    J. Mol. Struct.-Therochem.2000, 531, 127
  272. Molecular Orbital and DFT Studies of the Alimemazine Radical Cation
    K. S. Song, L. Liu, C. R. Hou, X. Li, Q. X. Guo
    Res. Chem. Intermediat.2000, 26, 739
  273. PM3 Molecular Orbital Calculations on the Complexation of Alpha-Cyclodextrin with Acetophenone
    X. Li, L. Liu, Q. X. Guo, S. D. Chu, Y. C. Liu
    Chem. Phys. Lett.1999, 307, 117
  274. Hartree-Fock and Density Functional Theory Studies on the Molecular Recognition of the Cyclodextrin
    L. Liu, X. Li, Q. X. Guo, Y. C. Liu
    Chinese Chem. Lett.1999, 10, 105