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  1. 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
  2. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  3. 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
  4. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  5. 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
  6. 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
  7. 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
  8. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. Relativistic Two-Component Projection-Based Quantum Embedding for Open-Shell Systems
    Chad Hoyer, Xiaosong Li
    J. Chem. Phys.2020, 153, 094113
  39. 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
  40. 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
  41. Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters
    Gowri Kuda-Singappulige; David Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20477-20487
  42. 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
  43. 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
  44. 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
  45. Real-Time Time-Dependent Electronic Structure Theory
    Li, Xiaosong; Govind, Niranjan; Isborn, Christine; DePrince, A. Eugene; Lopata, Kenneth
    Chem. Rev.2020, 120, 9951-9993
  46. 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
  47. 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
  48. 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
  49. Natural Transition Orbitals for Complex Two-Component Excited State Calculations
    J. Kasper, X. Li
    J. Comput. Chem.2020, 41, 1557-1563
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials
    K. Xie, X. Li, T. Cao
    Adv. Materials2019, 1904306
  57. 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
  58. 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
  59. 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
  60. Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods
    A. Valentine, X. Li
    J. Chem. Phys.2019, 151, 84107
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
    Williams-Young, David B and Li, Xiaosong
    arXiv.org2019, arXiv:1903.05575
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. Anisotropic Polarizability Induced Plasmon Transfer
    G. Donati, D. B. Lingerfelt, C. Aikens, X. Li
    J. Phys. Chem. C.2018, 122, 10621–10626
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. 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
  96. Real-Time Time-dependent Electronic Structure Theory
    J. J. Goings, P. J. Lestrange, X. Li
    WIREs Comput. Mol. Sci.2018, e1341
  97. Current Development of Non-collinear Electronic Structure Theory
    J. J. Goings, F. Egidi, X. Li
    Int. J. Quantum Chem.2018, e25398
  98. 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
  99. 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
  100. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
    G. Donati, A. Wildman, S. Caprasecca, D. Lingerfelt, F. Lipparini, B. Mennucci, X. Li
    J. Phys. Chem. Lett.2017, 8, 5283–5289
  101. A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
    R. Van Beeumen, D. B. Williams-Young, J. M. Kasper, C. Yang, E. G. Ng, X. Li
    J. Chem. Theory Comput.2017, 13, 4950–4961
  102. 4-Tert-butylpyridine Free Organic Hole Transporting Materials for Stable and Efficient Planar Perovskite Solar Cells
    B. Xu, Z. Zhu, J. Zhang, H. Liu, C.-C. Chueh, X. Li, A. K.-Y. Jen
    Adv. Energy Mater.2017, 7, 1700683
  103. Cation exchange induced transformation of InP magic-sized clusters
    J. L. Stein, M. Stemle, M. W. Terban, A. Petrone, S. J. L. Billinge, X. Li, B. M. Cossairt
    Chem. Mater.2017, 29, 7984–7992
  104. Molecular Vibration Induced Plasmon Decay
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  108. Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+– and Ag+-Doped CdSe Nanocrystals
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  110. 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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  113. A Low-Temperature, Solution-Processable Organic Electron-Transporting Layer Based on Planar Coronene for High-performance Conventional Perovskite Solar Cells
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  116. Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation
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  118. Mixed Cation FAxPEA1–xPbI3 with Enhanced Phase and Ambient Stability toward High-Performance Perovskite Solar Cells
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  120. Imaging Ultrafast Excited State Pathways in Transition Metal Complexes by X-ray Transient Absorption and Scattering using X-ray Free Electron Laser Source
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  125. Does Thermal Breathing Affect Collision Cross Sections of Gas-Phase Peptide Ions? An Ab Initio Molecular Dynamics Study
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  131. 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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  132. Single Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster
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  187. Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length
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    S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel
    J. Phys. Chem. A2005, 109, 5176
  212. 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
  213. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation
    X. Li, H. B. Schlegel
    J. Phys. Chem. A2004, 108, 468
  214. Blue-Shifted Lithium Bonds
    Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    Chem. Commun.2004, 1, 88
  215. 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
  216. 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
  217. 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
  218. 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
  219. 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
  220. 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
  221. On the Physical Origin of Blue-Shifted Hydrogen Bonds
    X. Li, L. Liu, H. B. Schlegel
    J. Am. Chem. Soc.2002, 124, 9639
  222. 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
  223. 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
  224. 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
  225. 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
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → CO + H2CO
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    J. Chem. Phys.2001, 115, 6907
  232. Photodissociation of Glyoxal: Resolution of a Paradox
    X. Li, H. B. Schlegel
    J. Chem. Phys.2001, 114, 8
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    L. Liu, K. S. Song, X. Li, Q. X. Guo
    J. Incl. Phenom. Macro.2001, 40, 35
  234. 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
  235. 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
  236. A Systematic Quantum Chemistry Study on Cyclodextrins
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    Monatsh. Chem.2000, 131, 849
  237. 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
  238. 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
  239. 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
  240. Interplay between Molecular Recognition and Redox Properties: A Theoretical Study of the Inclusion Complexation of Beta-Cyclodextrin with Phenothiazine and Its Radical Cation
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    J. Incl. Phenom. Macro.2000, 38, 199
  241. PM3 Studies on the Complexation of Alpha-Cyclodextrin with Benzaldehyde and Acetophenone
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    J. Mol. Struct.-Therochem.2000, 531, 127
  242. 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
  243. 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
  244. Hartree-Fock and Density Functional Theory Studies on the Molecular Recognition of the Cyclodextrin
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    Chinese Chem. Lett.1999, 10, 105