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  1. 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, Just Accepted
  2. 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
  3. 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
  4. Introduction to Relativistic Electronic Structure Calculations
    Donald G. Truhlar, Xiaosong Li
    The Journal of Physical Chemistry A2025, 129, 19, 4301-4312
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. Artificial-intelligence-driven Shot Reduction in Quantum Measurement
    Senwei Liang, Linghua Zhu, Xiaolin Liu, Chao Yang, Xiaosong Li
    Chemical Physics Reviews2024, 5,4, 041403
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. Relativistic Resolution-of-the-Identity with Cholesky Integral Decomposition
    Samragni Banerjee,Tianyuan Zhang, Kenneth G. Dyall, Xiaosong Li
    Journal of Chemical Physics2023, 159, 111149
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  67. 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
  68. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  69. 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
  70. 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
  71. 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
  72. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
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  195. Does Thermal Breathing Affect Collision Cross Sections of Gas-Phase Peptide Ions? An Ab Initio Molecular Dynamics Study
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  196. Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures
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    J. Chem. Theory Comput.2016, 12, 3711
  197. An Atomic Orbital Based Real-Time Time-Dependent Density Functional Theory for Computing Electronic Circular Dichroism Band Spectra
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    J. Chem. Phys.2016, 144, 234102
  198. Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy
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  199. Highly Sensitive Built-In Strain Sensors for Polymer Composites: Fluorescence Turn-On Response through Mechanochemical Activation
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  200. Direct Ab Initio (Meta-)Surface-Hopping Dynamics
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  201. 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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  202. Single Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster
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  203. The Consequences of Improperly Describing Oscillator Strengths Beyond the Electric Dipole Approximation
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    J. Chem. Phys.2015, 143, 234103
  204. Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory
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  205. Approximate Singly Excited States from a Two-component Hartree-Fock Reference
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  206. Ab Initio Two-component Ehrenfest Dynamics
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  207. 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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    J. Chem. Theory Comput.2015, 11, 4146
  208. Enhanced Performance of Organic Solar Cells with Increased End Group Dipole Moment in Indacenodithieno[3,2-b]thiophene-Based Molecules
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  209. Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
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    J. Chem. Theory Comput.2015, 11, 2994
  210. Modulation of Hybrid Organic–Perovskite Photovoltaic Performance by Controlling the Excited Dynamics of Fullerenes
    C.-Z. Li, P.-W. Liang, D. B. Sulas, P. D. Nguyen, X. Li, D. S. Ginger, C. W. Schlenker, A. K.-Y. Jen
    Mater. Horiz.2015, 2, 414
  211. Stability of the Complex Generalized Hartree-Fock Equations
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  212. Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
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  213. A Conductive Liquid Crystal via Facile Doping of an n-type Benzodifurandione Derivative
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  214. Time-Dependent Non-equilibrium Dielectric Response in QM/Continuum Approaches
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  215. Ab Initio Non-Relativistic Spin Dynamics
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    J. Chem. Phys.2014, 141, 214111
  216. Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots
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  217. Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations
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  218. From Charge-Transfer to Charge-Separated State: A Perspective from the Real-Time TDDFT Excitonic Dynamics
    A. Petrone, D. B. Lingerfelt, N. Rega, X. Li
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  219. Non-adiabatic Molecular Dynamics Investigation of Photoionization State Formation and Lifetime in Mn2+-Doped ZnO Quantum Dots
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    Phys. Chem. Chem. Phys.2014, 16, 17507
  220. Quantum Coherent Plasmon in Silver Nanowires: A Real-time TDDFT Study
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  221. Effect of Excited-State Structural Relaxation on Midgap Excitations in Co2+-Doped ZnO Quantum Dots
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  222. Density of States Guided Møller-Plesset Perturbation Theory
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  223. Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots
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  224. Ferromagnetic excited-state Mn2+ dimers in Zn1-xMnxSe quantum dots observed by time-resolved magnetophotoluminescence
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  225. Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy
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  226. Dynamical Investigations of Inhomogenous Vibrational Broadening in Diluted Magnetic Semiconductor Nanocrystals
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  227. Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors
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  228. A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes
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  229. Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar Cells
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  230. Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
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  231. Solution-Processable Highly Conducting Fullerenes
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  232. An Efficient Method for Calculating Dynamical Hyperpolarizabilities using Real-time Time-dependent Density Functional Theory
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  233. Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel
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  234. Polymer Triplet Energy Levels Need not Limit Photocurrent Collection in Organic Solar Cells
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  235. Improved Charge Transport and Absorption Coefficient in Indacenodithieno[3,2-b]thiophene-based Ladder-Type Polymer Leading to Highly Efficient Polymer Solar Cells
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  236. Solvated First-principles Excited State Charge Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
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  240. Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals
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  243. Orbital pathways for Mn2+-carrier sp-d exchange in diluted magnetic semiconductor quantum dots
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  247. Characterization of Excited-state Magnetic Exchange in Mn2+-doped ZnO Quantum Dots using Time-Dependent Density Functional Theory
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  250. Ultrafast Coherent Electron-hole Separation Dynamics in a Fullerene Derivative
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  251. Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores
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  254. Rational Design using Dewar’s Rules for Enhancing the First Hyperpolarizability of Nonlinear Optical Chromophores
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  256. Tuning the Kinetics and Energetics of Diels-Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High Temperature Crosslinked Electro-Optic Polymers
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  257. Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length
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  258. Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study
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  259. Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime
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  260. Obtaining Hartree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search
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  261. Charge-controlled magnetism in colloidal doped semiconductor nanocrystals
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  262. Singlet-triplet Transitions in Real-time Time-dependent Hartree-Fock and Density Functional Theory
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  263. Ehrenfest dynamics with time-dependent density functional theory calculation of lifetimes and resonant widths of charge-transfer states of Li+ near an aluminum cluster surface
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  266. Theoretical Characterization of Electronic Transitions in Co2+– and Mn2+-Doped ZnO Nanocrystals
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  268. Generation of Multiple Excitations in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principle Calculations on Small PbSe and CdSe Clusters
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  270. Rational Enhancement of Second order Nonlinearity: Bis-(4-methoxyphenyl)-heteroaryl-amino Donor–Based Chromophores – Design, Synthesis and Electro-optic Activity
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  272. Dispersive Kinetics from Single-Molecules Oriented in Single Crystals of Potassium Acid
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  274. Ab Initio Time Resolved Density Functional Theory for Lifetimes of Excited Adsorbate States at Metal Surfaces
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  275. A Numerical Simulation of Non-adiabatic Electron Excitation in the Strong-Field Regime: 3. Polyacene Neutrals and Cations
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  282. Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O⋅−+CH3Cl
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  290. An Ab Initio Direct Classical Trajectory Study of S-Tetrazine Photodissociation
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    L. Liu, K. S. Song, X. Li, Q. X. Guo
    J. Incl. Phenom. Macro.2001, 40, 35
  304. 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
  305. 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
  306. A Systematic Quantum Chemistry Study on Cyclodextrins
    X. Li, L. Liu, T. W. Mu, Q. X. Guo
    Monatsh. Chem.2000, 131, 849
  307. 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
  308. 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
  309. 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
  310. 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
  311. 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
  312. 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
  313. 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
  314. 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