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  1. Unraveling Ground-State Electron Transfer in Photoredox n-Doping of Conjugated Polymers through Real-Time Quantum Dynamics
    Mengqi Yang, Xinzheng Yang, Eleftherios Lambros, Shiv Upadhyay, Liang Yan, Wei You, Xiaosong Li
    Journal of the American Chemical Society2025, Just Accepted
  2. Tracking Photoinduced Charge Redistribution in a Cu(I) Diimine Donor–Bridge–Acceptor System with Time-Resolved Infrared Spectroscopy
    Sean A. Roget, Wade C. Henke, Maxwell Taub, Pyosang Kim, Jonathan T. Yarranton, Xiaosong Li, Karen L. Mulfort, Lin X. Chen
    Photochem2025, 5(2), 16
  3. Spin–Vibronic Coupling Enhanced Intersystem Crossing beyond El-Sayed Restrictions
    Can Liao, Cecily Rosenbaum, Alexis M. Glaudin, Maxwell Taub, Rahoul Banerjee Ghosh, Sarah Pristash, Cody W. Schlenker, Xiaosong Li
    Journal of the American Chemical Society2025, 147, 25, 22176-22184
  4. Air-Stable N-Type Dopant for Organic Semiconductors via a Single-Photon Catalytic Process
    Liang Yan, Xinzheng Yang, Mengqi Yang, Justin Neu, Somayeh Kashani, Rajiv Giridharagopal, Yusuf Olanrewaju, Franky So, David Ginger, Harald Ade, Xiaosong Li, Wei You
    Science Advances2025, 11, 23
  5. Small Polaron-Induced Ultrafast Ferroelectric Restoration in BiFeO3
    Wenfan Chen, Tian Wang, Chun-Chieh Yu, Yuancheng Jing, Xiaosong Li, and Wei Xiong
    Physical Review X2025, 15, 021046
  6. Introduction to Relativistic Electronic Structure Calculations
    Donald G. Truhlar, Xiaosong Li
    The Journal of Physical Chemistry A2025, 129, 19, 4301-4312
  7. Simulating Magnetic Field-Driven Real-Time Quantum Dynamics Using London Nuclear–Electronic Orbital Approach
    Diandong Tang, Aodong Liu, Tanner Culpitt, Sharon Hammes-Schiffer, Xiaosong Li
    Journal of Chemical Theory and Computation2025, 21, 9, 4357-4364
  8. Photochemical Au(I)–Au(I) Bond Formation: A Battle between Intersystem Crossing and Internal Conversion
    Diandong Tang, Can Liao, Maxwell Taub, George C. Schatz, Hua Guo, Xiaosong Li
    The Journal of Physical Chemistry Letters2025, 16, 15, 3816-3821
  9. Energy Conservation in Real-Time Nuclear–Electronic Orbital Ehrenfest Dynamics
    Tao E. Li, Xiaosong Li, Sharon Hammes-Schiffer
    The Journal of Chemical Physics2025, 162, 144106
  10. Two-Component Relativistic Equation-of-Motion Coupled Cluster for Electron Ionization
    Stephen H. Yuwono; Run R. Li; Tianyuan Zhang; Xiaosong Li; A. Eugene DePrince, III
    The Journal of Chemical Physics2025, 162, 084110
  11. Excited State Covalency, Dynamics, and Photochemistry of Square Planar Ni-Thiolate Complexes Revealed by Ultrafast X-ray Absorption
    Hyeongtaek Lim, Xinzheng Yang, Christopher B. Larsen, Kathryn Ledbetter, Marija R. Zoric, Sumana L. Raj, Gaurav Kumar, Natalia Powers-Riggs, Matthias C. Hoffmann, Matthieu Chollet, Leland B. Gee, Tim B. van Driel, Roberto Alonso-Mori, Victoria Kabanova, Abdullah Kahraman, Philip J. M. Johnson, Claudio Cirelli, Camila Bacellar, Kelly J. Gaffney, Xiaosong Li, Amy A. Cordones
    Journal of the American Chemical Society2025, 147, 9, 7496-7506
  12. Time-resolved Vibronic Spectra with Nuclear–Electronic Orbital Time-Dependent Configuration Interaction
    Scott M. Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer
    The Journal of Chemical Physics2025, 162, 044108
  13. Roadmap on Methods and Software for Electronic Structure Based Simulations in Chemistry and Materials
    Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A Burns, T Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R Hammond, Benjamin Hourahine, Anubhav Jain, Yosuke Kanai, Paul R C Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Satoshi Maeda, Nancy Makri, Jonathan Moussa, Takahito Nakajima, Jessica A Nash, Micael J T Oliveira, Pansy D Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, H Bernhard Schlegel, Nicola Seriani, Lyudmila V Slipchenko, Alexander Thom, Edward F Valeev, Benoit Van Troeye, Lucas Visscher, Vojtěch Vlček, Hans-Joachim Werner, David B Williams-Young and Theresa L. Windus
    Electronic Structure2024, 6, 042501
  14. Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy
    Diandong Tang, Shichao Sun, Xiaosong Li
    Journal of Chemical Theory and Computation2024, 20, 22, 9917-9927
  15. Small Tensor Product Distributed Active Space (STP-DAS) Framework for Relativistic and Non-relativistic Multiconfiguration Calculations: Scaling from 109 on a Laptop to 1012 Determinants on a Supercomputer
    Hang Hu, Shiv Upadhyay, Lixin Lu, Andrew J. Jenkins, Tianyuan Zhang, Agam Shayit, Stefan Knecht, Xiaosong Li
    Chemical Physics Reviews2024, 5, 4, 041404
  16. Artificial-intelligence-driven Shot Reduction in Quantum Measurement
    Senwei Liang, Linghua Zhu, Xiaolin Liu, Chao Yang, Xiaosong Li
    Chemical Physics Reviews2024, 5,4, 041403
  17. State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements
    Chad E. Hoyer, Can Liao, Kirill D. Shumilov, Tianyuan Zhang, Xiaosong Li
    Journal of Chemical Theory and Computation2024, 20, 18, 7969-7978
  18. Intramolecular Through-Space Charge-Transfer Effect for Achieving Room-Temperature Phosphorescence in Amorphous Film
    Dehai Dou, Xin Zhou, Tian Wang, Qiqi Yang, Xiao Tan, Zhitian Ling, Marvin Manz, Xiaomin Liu, Gert-Jan A. H. Wetzelaer, Xiaosong Li, Martin Baumgarten, Paul W. M. Blom, Yungui Li
    Advanced Optical Matters2024, 12,34, 2400976
  19. Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units
    Mikael Kovtun, Eleftherios Lambros, Aodong Liu, Diandong Tang, David B. Williams-Young, Xiaosong Li
    Journal of Chemical Theory and Computation2024, 20,18, 7694-7699
  20. Real-time Capture of Nuclear Motions Influencing Photoinduced Electron Transfer
    Pyosang Kim, Subhangi Roy, Andrew J. S. Valentine, Xiaolin Liu, Sarah Kromer, Tae Wu Kim, Xaosong Li, Felix N. Castellano, and Lin X. Chen
    Chemical Science2024, 15, 14766-14777
  21. Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples Corrections
    Stephen H. Yuwono, Run R. Li, Tianyuan Zhang, Kshitijkumar A. Surjuse, Edward F. Valeev, Xiaosong Li, A. Eugene DePrince III*
    The Journal of Physical Chemistry A2024, 128, 31, 6521-6539
  22. Direct Probe of Conical Intersection Photochemistry by Time-Resolved X-ray Magnetic Circular Dichroism
    Shichao Sun, Bing Gu, Hang Hu, Lixin Lu, Diandong Tang, Vladimir Y. Chernyak, Xiaosong Li, Shaul Mukamel
    Journal of the American Chemical Society2024, 146,29, 19863-19873
  23. Fluorescence Resonance Energy Transfer in Atomically Precise Metal Nanoclusters by Cocrystallization-induced Spatial Confinement
    Hao Li, Tian Wang, Jiaojiao Han, Ying Xu, Xi Kang, Xiaosong Li, Manzhou Zhu
    Nature Communications2024, 15, 5351
  24. Nuclear–Electronic Orbital Time-Dependent Configuration Interaction Method
    Scott M. Garner, Shiv Upadhyay, Xiaosong Li, and Sharon Hammes-Schiffer
    The Journal of Physical Chemistry Letters2024, 15, 23, 6017-6023
  25. Deciphering Charge Transfer Processes in Transition Metal Complexes from the Perspective of Ultrafast Electronic and Nuclear Motions
    Michael W. Mara, Nicholas P. Weingartz, Denis Leshchev, Darren Hsu, Andrew Valentine, Alexis Mills, Subhangi Roy, Arnab Chakraborty, Pyosang Kim, Elisa Biasin, Kristoffer Haldrup, Matthew S. Kirschner, Dolev Rimmerman, Matthieu Chollet, James M. Glownia, Timothy B. van Driel, Felix N. Castellano, Xiaosong Li, and Lin X. Chen
    The Journal of Physical Chemistry Letters2024, 15, 19, 5250-5258
  26. Dirac–Coulomb–Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory
    Tianyuan Zhang, Samragni Banerjee, Lauren N. Koulias, Edward F. Valeev, A. Eugene DePrince III, and Xiaosong Li
    The Journal of Physical Chemistry A2024, 128, 17, 3408-3418
  27. Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency
    Kirill D. Shumilov, Andrew J. Jenkins, Henry S. La Pierre, Bess Vlaisavljevich, Xiaosong Li
    Journal of the American Chemical Society2024, 146, 17, 12030-12039
  28. A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters
    Eleftherios Lambros, Jonathan H. Fetherolf, Sharon Hammes-Schiffer, and Xiaosong Li
    The Journal of Physical Chemistry Letters2024, 5, 15, 4070-4075
  29. Photodriven Electron-Transfer Dynamics in a Series of Heteroleptic Cu(I)–Anthraquinone Dyads
    Brian T. Phelan, Zhu-Lin Xie, Xiaolin Liu, Xiaosong Li, Karen L. Mulfort, Lin X. Chen
    Journal of Chemical Physics2024, 160, 144905
  30. Tetravalent Cerium Alkyl and Benzyl Complexes
    Haruko Tateyama, Andrew C. Boggiano, Can Liao, Kaitlyn S. Otte, Xiaosong Li, and Henry S. La Pierre
    Journal of the American Chemical Society2024, 146, 15, 10268-10273
  31. Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF
    Can Liao, Chad E. Hoyer, Rahoul Banerjee Ghosh, Andrew J. Jenkins, Stefan Knecht, Michael J. Frisch, and Xiaosong Li
    The Journal of Physical Chemistry A2024, 128,12, 2498-2506
  32. Optimizing Shot Assignment in Variational Quantum Eigensolver Measurement
    Linghua Zhu, Senwei Liang, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2024, 20,6, 2390-2403
  33. Unveiling Hidden Shake-Up Features in the Uranyl M4-Edge Spectrum
    Jordan N. Ehrman, Kirill Shumilov, Andrew J. Jenkins, Joseph M. Kasper, Tonya Vitova, Enrique R. Batista, Ping Yang, and Xiaosong Li
    JACS Au2024, 4,3, 1134-1141
  34. Synthesis and Single Crystal X-ray Diffraction Structure of an Indium Arsenide Nanocluster
    Soren F. Sandeno, Sebastian M. Krajewski, Ryan A. Beck, Werner Kaminsky, Xiaosong Li, and Brandi M. Cossairt
    ACS Central Science2024, 10,3, 744-751
  35. Site-specific Electronic Structure of Covalently Linked Bimetallic Dyads from Nitrogen K-edge X-ray Absorption Spectroscopy
    Elizabeth S. Ryland, Xiaolin Liu, Gaurav Kumar, Sumana L. Raj, Zhu-Lin Xie, Alexander K. Mengele, Sven S. Fauth, Kevin Siewerth, Benjamin Dietzek-Ivanšić; Sven Rau, Karen L. Mulfort, Xiaosong Li, Amy A. Cordones
    The Journal of Chemical Physics2024, 160, 084307
  36. Attosecond-pump Attosecond-probe X-ray Spectroscopy of Liquid Water
    Shuai Li, Lixin Lu, Swarnendu Bhattacharyya, Carolyn Pearce, Kai Li, Emily T. Nienhuis, Gilles Doumy, R.D. Schaller, S. Moeller, M.-F. Lin, G. Dakovski, D.J. Hoffman, D. Garratt, Kirk A. Larsen, J.D. Koralek, C.Y. Hampton, D. Cesar, Joseph Duris, Z. Zhang, Nicholas Sudar, James P. Cryan, A. Marinelli, Xiaosong Li, Ludger Inhester, Robin Santra, Linda Young
    Science2024, 383, 6687, 1118-1122
  37. Ligand Steric Profile Tunes the Reactivity of Indium Phosphide Clusters
    Soren F. Sandeno, Kyle J. Schnitzenbaumer, Sebastian M. Krajewski, Ryan A. Beck, Dylan M. Ladd, Kelsey R. Levine, Damara Dayton, Michael F. Toney, Werner Kaminsky, Xiaosong Li, and Brandi M. Cossairt*
    Journal of the American Chemical Society2024, 146, 5, 3102-3113
  38. Exploring Locality in Molecular Dirac-Coulomb-Breit Calculations: A Perspective
    Can Liao, Eleftherios Lambros, Qiming Sun, Kenneth G. Dyall, and Xiaosong Li
    Journal of Chemical Theory and Computation2023, 19,24, 9009-9017
  39. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics
    Eleftherios Lambros, Benjamin Link, Mathew Chow, Filippo Lipparini, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Physical Chemistry A2023, 127, 44, 9322-9333
  40. A Perspective on Sustainable Computational Chemistry Software Development and Integration
    Rosa Di Felice, Maricris L. Mayes, Ryan M. Richard, David B. Williams-Young, Garnet Kin-Lic Chan, Wibe A. de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R. Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T. Mueller, Erdal Mutlu, Anders M. N. Niklasson, Mark R. Pederson, Bo Peng, Ron Shepard, Edward F. Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L. Windus, Sotiris S. Xantheas, Xing Zhang, and Paul M. Zimmerman
    Journal of Chemical Theory and Computation2023, 19,20, 7056-7076
  41. Enhanced Charge Transfer from Coinage Metal Doped InP Quantum Dots
    Forrest W. Eagle, Samantha Harvey, Ryan Beck, Xiaosong Li, Daniel R. Gamelin, and Brandi M. Cossairt
    ACS Nanoscience Au2023, 3, 6, 451-461
  42. Relativistic Resolution-of-the-Identity with Cholesky Integral Decomposition
    Samragni Banerjee,Tianyuan Zhang, Kenneth G. Dyall, Xiaosong Li
    Journal of Chemical Physics2023, 159, 111149
  43. Multicomponent Cholesky Decomposition: Application to Nuclear–Electronic Orbital Theory
    Aodong Liu, Tianyuan Zhang, Sharon Hammes-Schiffer, and Xiaosong Li
    Journal of Chemical Theory and Computation2023, 19, 18, 6255-6262
  44. Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
    Jordan Ehrman, Ernesto Martinez-Baez, Andrew J. Jenkins, and Xiaosong Li
    Journal of Chemical Theory and Computation2023, 19, 5785-5790
  45. Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
    Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang, Xiaosong Li, and A. Eugene DePrince III
    Journal of Chemical Physics2023, 159, 044113
  46. Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics
    Mathew Chow, Eleftherios Lambros, Xiaosong Li, and Sharon Hammes-Schiffer
    Journal of Chemical Theory and Computation2023, 19, 3839-3848
  47. Scalar Breit Interaction for Molecular Calculations
    Shichao Sun, Jordan Ehrman, Tianyuan Zhang, Qiming Sun, Kenneth G. Dyall, Xiaosong Li
    Journal of Chemical Physics2023, 158, 171101
  48. Revealing Excited State Trajectories on Potential Energy Surfaces with Atomic Resolution in Real Time
    Denis Leshchev, Andrew Valentine, Pyosang Kim, Alexis Mills, arnab chakraborty, Elisa Biasin, Kristoffer Haldrup, Darren Hsu, Matthew Kirschner, Dolev Rimmerman, Matthieu Chollet, James Glownia, Tim van Driel, Felix Castellano, Xiaosong Li, Lin X. Chen
    Angewandte Chemie International Edition2023, 62, e202304615
  49. Colloidal, Room-Temperature Growth of Metal Oxide Shells on InP Quantum Dots
    Nayon Park, Ryan A. Beck, Kevin K. Hoang, Dylan M. Ladd, Jared E. Abramson, Ricardo A. Rivera-Maldonado, Hao A. Nguyen, Madison Monahan, Gerald T. Seidler, Michael F. Toney, Xiaosong Li, and Brandi M. Cossairt
    Inorganic Chemistry2023, 62, 6674-6687
  50. Manifestation of the Interplay between Spin-Orbit and Jahn-Teller Effects in Au25 Superatom UV-Vis Fingerprint Spectra
    Can Liao, Manzhou Zhu, De-en Jiang, Xiaosong Li
    Chemical Science2023, 14, 4666-4671
  51. Electron Scattering with Ethane Adsorbed on Rare Gas Multilayers: Hole Transfer, Coulomb Decay, and Ion Dissociation
    Sramana Kundu, Hang Hu, Xiaosong Li, Micah Schaible, and Thomas M. Orlando
    Journal of Chemical Physics2023, 158, 124309
  52. 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
  53. 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
  54. 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
  55. 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
  56. Enabling Photo-Crosslinking and Photo-Sensitizing Properties for Synthetic Fluorescent Protein Chromophores
    Huan Feng, Prof. Qun Zhao, Beirong Zhang, Hang Hu, Meng Liu, Prof. Kaifeng Wu, Xiaosong Li, Xin Zhang, Lihua Zhang, Yu Liu
    Angewandte Chemie International Edition2023, 62, e202215215
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. Ultrafast Branching in Intersystem Crossing Dynamics Revealed by Coherent Vibrational Wavepacket Motions in a Bimetallic Pt(ii) Complex
    Pyosang Kim, Andrew J. S. Valentine, Subhangi Roy, Alexis W. Mills, Felix N. Castellano, Xiaosong Li and Lin X. Chen
    Faraday Discussions2022, 237, 259-273
  67. 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
  68. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  69. 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
  70. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  71. 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
  72. 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
  73. 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
  74. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals
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  203. 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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  204. Single Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster
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  209. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
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  210. Enhanced Performance of Organic Solar Cells with Increased End Group Dipole Moment in Indacenodithieno[3,2-b]thiophene-Based Molecules
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  211. Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
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  212. Modulation of Hybrid Organic–Perovskite Photovoltaic Performance by Controlling the Excited Dynamics of Fullerenes
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  259. Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length
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    J. Chem. Phys.2001, 114, 8897-8904
  303. 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
  304. Photodissociation of Glyoxal: Resolution of a Paradox
    X. Li, H. B. Schlegel
    J. Chem. Phys.2001, 114, 8
  305. 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
  306. 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
  307. 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
  308. A Systematic Quantum Chemistry Study on Cyclodextrins
    X. Li, L. Liu, T. W. Mu, Q. X. Guo
    Monatsh. Chem.2000, 131, 849
  309. 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
  310. 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
  311. 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
  312. 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
  313. 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
  314. 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
  315. 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
  316. 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