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  1. 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, DOI: 10.1063/5.0098828
  2. 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, DOI: 10.1021/acs.jpcc.2c02256
  3. 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
  4. 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
  5. 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
  6. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  7. 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
  8. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  9. 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
  10. 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
  11. 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
  12. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. Relativistic Two-Component Projection-Based Quantum Embedding for Open-Shell Systems
    Chad Hoyer, Xiaosong Li
    J. Chem. Phys.2020, 153, 094113
  43. 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
  44. 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
  45. Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters
    Gowri Kuda-Singappulige; David Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20477-20487
  46. 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
  47. 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
  48. 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
  49. Real-Time Time-Dependent Electronic Structure Theory
    Li, Xiaosong; Govind, Niranjan; Isborn, Christine; DePrince, A. Eugene; Lopata, Kenneth
    Chem. Rev.2020, 120, 9951-9993
  50. 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
  51. 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
  52. 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
  53. Natural Transition Orbitals for Complex Two-Component Excited State Calculations
    J. Kasper, X. Li
    J. Comput. Chem.2020, 41, 1557-1563
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials
    K. Xie, X. Li, T. Cao
    Adv. Materials2019, 1904306
  61. 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
  62. 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
  63. 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
  64. Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods
    A. Valentine, X. Li
    J. Chem. Phys.2019, 151, 84107
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
    Williams-Young, David B and Li, Xiaosong
    arXiv.org2019, arXiv:1903.05575
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. Anisotropic Polarizability Induced Plasmon Transfer
    G. Donati, D. B. Lingerfelt, C. Aikens, X. Li
    J. Phys. Chem. C.2018, 122, 10621–10626
  91. 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
  92. 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
  93. 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
  94. Effect of Surface Passivation on Nanodiamond Crystallinity
    R. Beck, A. Petrone, J. M. Kasper, M. Crane, P. Pauzauskie, X. Li
    J. Phys. Chem. C.2018, 122, 8573-8580
  95. Modeling L2,3-edge XAS with Real-time Exact Two-Component Relativistic Time-dependent Density Functional Theory
    J. M. Kasper, P. J. Lestrange, T. F. Stetina, X. Li
    J. Chem. Theory Comput.2018, 14, 1998-2006
  96. A Well-Tempered Hybrid Method for Solving Challenging TDDFT Systems
    J. M. Kasper, D. B. Williams-Young, E. Vecharynski, C. Yang, X. Li
    J. Chem. Theory Comput.2018, 14, 2034–2041
  97. Orientation-Dependent Imaging of Electronically Excited Quantum Dots
    D. Nguyen, J. J. Goings, H. Nguyen, J. Lyding, X. Li, M. Gruebele
    J. Chem. Phys.2018, 148, 64701
  98. Tunable Band Gap and Long Carrier Recombination Lifetime of Stable Mixed CH3NH3PbxSn1-xBr3 Single Crystals
    D. Ju, Y. Dang, Z. Zhu, H. Liu, C. Chueh, X. Li, L. Wang, X. Hu, A. Jen, X. Tao
    Chem. Mater.2018, 30, 1556-1565
  99. An Efficient Implementation of Variation After Projection Generalized Hartree-Fock
    P. Lestrange, D. B. Williams-Young, C. Jimenez-Hoyos, X. Li
    J. Chem. Theory Comput.2018, 14, 588−596
  100. Real-Time Time-dependent Electronic Structure Theory
    J. J. Goings, P. J. Lestrange, X. Li
    WIREs Comput. Mol. Sci.2018, e1341
  101. Current Development of Non-collinear Electronic Structure Theory
    J. J. Goings, F. Egidi, X. Li
    Int. J. Quantum Chem.2018, e25398
  102. Time-dependent Configuration Interaction using the Graphical Unitary Group Approach: Nonlinear Electric Properties
    P. J. Lestrange, M. R. Hoffmann, X. Li
    Adv. Quantum Chem.2018, 76, 295-313
  103. A Hybrid Quantum-Classical Model of Electrostatics in Multiply Charged Quantum Dots
    H. Liu, C. Brozek, S. Sun, D. Lingerfelt, D. Gamelin, X. Li
    J. Phys. Chem. C.2017, 121, 26086–26095
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  106. 4-Tert-butylpyridine Free Organic Hole Transporting Materials for Stable and Efficient Planar Perovskite Solar Cells
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  112. Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+– and Ag+-Doped CdSe Nanocrystals
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  114. Can Excited State Electronic Coherence be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers
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  117. A Low-Temperature, Solution-Processable Organic Electron-Transporting Layer Based on Planar Coronene for High-performance Conventional Perovskite Solar Cells
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  135. 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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  136. Single Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster
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  191. Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length
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    H. B. Schlegel, S. M. Smith, X. Li
    J. Chem. Phys.2007, 126, 244110
  211. 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
  212. 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
  213. Ab Initio Ehrenfest Dynamics
    X. Li, J. C. Tully, H. B. Schlegel, M. J. Frisch
    J. Chem. Phys.2005, 123, 84106
  214. 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
  215. 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
  216. 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
  217. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation
    X. Li, H. B. Schlegel
    J. Phys. Chem. A2004, 108, 468
  218. Blue-Shifted Lithium Bonds
    Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    Chem. Commun.2004, 1, 88
  219. 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
  220. 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
  221. 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
  222. 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
  223. 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
  224. 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
  225. On the Physical Origin of Blue-Shifted Hydrogen Bonds
    X. Li, L. Liu, H. B. Schlegel
    J. Am. Chem. Soc.2002, 124, 9639
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. 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
  232. 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
  233. 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
  234. 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
  235. 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
  236. Photodissociation of Glyoxal: Resolution of a Paradox
    X. Li, H. B. Schlegel
    J. Chem. Phys.2001, 114, 8
  237. 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
  238. 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
  239. 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
  240. A Systematic Quantum Chemistry Study on Cyclodextrins
    X. Li, L. Liu, T. W. Mu, Q. X. Guo
    Monatsh. Chem.2000, 131, 849
  241. 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
  242. 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
  243. 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
  244. 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
  245. 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
  246. 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
  247. 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
  248. 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