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  1. 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
  2. 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
  3. 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
  4. 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
    JACS Au2023, 3, 358-367
  5. 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
  6. Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells
    Fulvio Perrella, Xiaosong Li, Alessio Petrone, and Nadia Rega
    JACS Au2023, 3, 70-79
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  16. 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
  17. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  18. 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
  19. 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
  20. 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
  21. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  31. 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
  32. 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
  33. 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
  34. Defect-Induced Magnetic Skyrmion in a Two-Dimensional Chromium Triiodide Monolayer
    Ryan A. Beck, Lixin Lu, Peter V. Sushko, Xiaodong Xu, and Xiaosong Li
    JACS Au2021, 1, 1362-1367
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. Relativistic Two-Component Projection-Based Quantum Embedding for Open-Shell Systems
    Chad Hoyer, Xiaosong Li
    J. Chem. Phys.2020, 153, 094113
  52. 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
  53. 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
  54. Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters
    Gowri Kuda-Singappulige; David Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20477-20487
  55. 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
  56. 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
  57. 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
  58. Real-Time Time-Dependent Electronic Structure Theory
    Li, Xiaosong; Govind, Niranjan; Isborn, Christine; DePrince, A. Eugene; Lopata, Kenneth
    Chem. Rev.2020, 120, 9951-9993
  59. 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
  60. 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
  61. 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
  62. Natural Transition Orbitals for Complex Two-Component Excited State Calculations
    J. Kasper, X. Li
    J. Comput. Chem.2020, 41, 1557-1563
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials
    K. Xie, X. Li, T. Cao
    Adv. Materials2019, 1904306
  70. 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
  71. 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
  72. 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
  73. Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods
    A. Valentine, X. Li
    J. Chem. Phys.2019, 151, 84107
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
    Williams-Young, David B and Li, Xiaosong
    arXiv.org2019, arXiv:1903.05575
  89. Mapping Vibronic Couplings in a Solar Cell Dye with Polarization-Selective Two-Dimensional Electronic-Vibrational Spectroscopy
    J. Gaynor, A. Petrone, X. Li, M. Khalil
    J. Phys. Chem. Lett.2018, 9, 6289–6295
  90. Electronic Structures and Spectroscopic Signatures of Silicon-Vacancy Containing Nanodiamonds
    A. Petrone, R. A. Beck, J. M. Kasper, X. Li, Y. Huang, M. Crane, and P. Pauzauskie
    Phys. Rev. B.2018, 98, 205405
  91. Long-Lived, Non-Geminate, Radiative Recombination of Photogenerated Charges in a Polymer/Small-Molecule Acceptor Photovoltaic Blend
    M. E. Ziffer, S. B. Jo, H. Zhong, L. Ye, H. Liu, F. Lin, J. Zhang, X. Li, H. W. Ade, A. Jen, D. S. Ginger
    J. Am. Chem. Soc.2018, 140, 9996−10008
  92. Highly Efficient Organic Solar Cells Based on S,N-Heteroacene Non-Fullerene Acceptors
    C. Huang, X. Liao, K. Gao, L. Zuo, F. Lin, X. Shi, C. Li, H. Liu, X. Li, F. Liu, Y. Chen, H. Chen, A. Jen
    Chem. Mater.2018, 30, 5429–5434
  93. Realization of a Highly Oriented MAPbBr3 Perovskite Thin Film via Ion Exchange for Ultrahigh Color Purity Green Light Emission
    T. Zhao, H. Liu, M. E. Ziffer, A. Rajagopal, L. Zuo, D. S. Ginger, X. Li, and A. Jen
    ACS Energy Lett.2018, 3, 16621669
  94. Modulation of Fluorescent Protein Chromophores to Detect Protein Aggregation with Turn-on Fluorescence
    Y. Liu, C. Wolstenholme, G. Carter, H. Liu, H. Hu, L. Grainger, K. Miao, M. Fares, C. Hoelzel, H. Yennawar, G. Ning, M. Du, L. Bai, X. Li, X. Zhang
    J. Am. Chem. Soc.2018, 140, 7381–7384
  95. An Efficient Implementation of Two-Component Relativistic Density Functional Theory with Torque-Free Auxiliary Variables
    A. Petrone, D. B. Williams-Young, S. Sun, T. F. Stetina, X. Li
    Eur. Phys. J. B2018, 91, 169
  96. Inverted Solvatochromic Stokes Shift in GFP-like Chromophores with Extended Conjugation
    H. Hu, C. H. Wolstenholme, X. Zhang, X. Li
    Chin. J. Chem. Phys.2018, 34, 599-607
  97. Interplay of Mobile Ions and Injected Carriers Creates Recombination Centers in Metal Halide Perovskites under Bias
    S. Birkhold, J. Precht, H. Liu, R. Giridharagopal, G. Eperon, L. Schmidt-Mende, X. Li, D. Ginger
    ACS Energy Lett.2018, 3, 1279–1286
  98. Computational simulation of vibrationally resolved spectra for spin‐forbidden transitions
    F. Egidi, M. Fuse, A. Baiardi, J. Bloino, X. Li, V. Barone
    Chirality2018, 30, 850-865
  99. Anisotropic Polarizability Induced Plasmon Transfer
    G. Donati, D. B. Lingerfelt, C. Aikens, X. Li
    J. Phys. Chem. C.2018, 122, 10621–10626
  100. Soluble Supercapacitors: Large and Reversible Charge Storage in Colloidal Iron-Doped ZnO Nanocrystals
    C. Brozek, D. Zhou, H. Liu, X. Li, K. Kittilstved, D. Gamelin
    Nano Lett.2018, 18, 3297–3302
  101. Anticorrelated Contributions to Pre-Edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes
    A. Wildman, E. Martinez-Baez, J. Fulton, G. Schenter, C. Pearce, A. Clark, X. Li
    J. Phys. Chem. Lett.2018, 9, 2444–2449
  102. Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex
    J. J. Radler, D. B. Lingerfelt, F. Castellano, L. Chen, X. Li
    J. Phys. Chem. A.2018, 122, 5071–5077
  103. Effect of Surface Passivation on Nanodiamond Crystallinity
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  104. Modeling L2,3-edge XAS with Real-time Exact Two-Component Relativistic Time-dependent Density Functional Theory
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  115. 4-Tert-butylpyridine Free Organic Hole Transporting Materials for Stable and Efficient Planar Perovskite Solar Cells
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  121. Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+– and Ag+-Doped CdSe Nanocrystals
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  126. A Low-Temperature, Solution-Processable Organic Electron-Transporting Layer Based on Planar Coronene for High-performance Conventional Perovskite Solar Cells
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  144. Computational Studies of the Electronic Structures of Copper-Doped CdSe Nanocrystals: Oxidation States, Jahn-Teller Distortions, Vibronic Bandshapes, and Singlet-Triplet Splittings
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  211. 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
  212. First Order Simultaneous Optimization of Molecular Geometry and Electronic Wave Function
    C. L. Moss, X. Li
    J. Chem. Phys.2008, 129, 114102
  213. 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
  214. 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
  215. 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
  216. TDDFT Ehrenfest Dynamics: Collisions between Atomic Oxygen and Graphite Clusters
    C. M. Isborn, X. Li, J. C. Tully
    J. Chem. Phys.2007, 126, 134307
  217. 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
  218. 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
  219. 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
  220. 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
  221. 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
  222. Ab Initio Ehrenfest Dynamics
    X. Li, J. C. Tully, H. B. Schlegel, M. J. Frisch
    J. Chem. Phys.2005, 123, 84106
  223. 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
  224. 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
  225. 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
  226. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation
    X. Li, H. B. Schlegel
    J. Phys. Chem. A2004, 108, 468
  227. Blue-Shifted Lithium Bonds
    Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    Chem. Commun.2004, 1, 88
  228. 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
  229. 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
  230. 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
  231. 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
  232. 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
  233. 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
  234. On the Physical Origin of Blue-Shifted Hydrogen Bonds
    X. Li, L. Liu, H. B. Schlegel
    J. Am. Chem. Soc.2002, 124, 9639
  235. 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
  236. 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
  237. 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
  238. 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
  239. 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
  240. 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
  241. 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
  242. 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
  243. 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
  244. 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
  245. Photodissociation of Glyoxal: Resolution of a Paradox
    X. Li, H. B. Schlegel
    J. Chem. Phys.2001, 114, 8
  246. 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
  247. 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
  248. 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
  249. A Systematic Quantum Chemistry Study on Cyclodextrins
    X. Li, L. Liu, T. W. Mu, Q. X. Guo
    Monatsh. Chem.2000, 131, 849
  250. 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
  251. 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
  252. 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
  253. 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
  254. 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
  255. 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
  256. 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
  257. 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