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  1. 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, DOI: 10.1021/acs.jctc.4c01028
  2. Artificial-intelligence-driven Shot Reduction in Quantum Measurement
    Senwei Liang, Linghua Zhu, Xiaolin Liu, Chao Yang, Xiaosong Li
    Chemical Physics Reviews2024, 5,4, 041403
  3. 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
  4. 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
  5. 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, 2400976
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. Relativistic Resolution-of-the-Identity with Cholesky Integral Decomposition
    Samragni Banerjee,Tianyuan Zhang, Kenneth G. Dyall, Xiaosong Li
    Journal of Chemical Physics2023, 159, 111149
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-edge X-ray Spectroscopy
    Adam Grofe and Xiaosong Li
    Physical Chemistry Chemical Physics2022, 24, 10745-10756
  54. 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
  55. Intersystem Crossings in Late-Row Elements: A Perspective
    Andrew J. S. Valentine and Xiaosong Li
    Journal of Physical Chemistry Letters2022, 13, 3039-3046
  56. 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
  57. 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
  58. 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
  59. Simulating Effective QED on Quantum Computers
    Torin F Stetina, Anthony Ciavarella, Xiaosong Li, Nathan Wiebe
    Quantum2022, 6, 622
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. Reinforcement Learning Configuration Interaction
    Joshua J. Goings, Hang Hu, Chao Yang, and Xiaosong Li
    Journal of Chemical Theory and Computation2021, 17, 5482-5491
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. High-Efficiency Quasi-2D Perovskite Solar Cells Incorporating 2,2′-Biimidazolium Cation
    Weifei Fu, Ting Zhao, Hongbin Liu, Francis Lin, Lijian Zuo, Xiaosong Li, Alex K.-Y. Jen
    Solar RRL2021, 5, 2000700
  82. All-Inorganic CsPbI3 Quantum Dot Solar Cells with Efficiency over 16% by Defect Control
    Linlin Zhang, Cuiting Kang, Guizhi Zhang, Zhenxiao Pan, Zhaoshuai Huang, Shuaihang Xu, Huashang Rao, Hongbin Liu, Shengfan Wu, Xin Wu, Xiaosong Li, Zonglong Zhu, Xinhua Zhong, Alex K.-Y. Jen
    Advanced Functional Materials2021, 31, 2005930
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. Relativistic Two-Component Projection-Based Quantum Embedding for Open-Shell Systems
    Chad Hoyer, Xiaosong Li
    J. Chem. Phys.2020, 153, 094113
  92. 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
  93. 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
  94. Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters
    Gowri Kuda-Singappulige; David Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20477-20487
  95. Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems
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    Mater. Horiz.2015, 2, 414
  198. Stability of the Complex Generalized Hartree-Fock Equations
    J. J. Goings, F. Ding, M. Frisch, X. Li
    J. Chem. Phys.2015, 142, 154109
  199. Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
    B. Peng, D. B. Lingerfelt, F. Ding, C. Aikens, X. Li
    J. Phys. Chem. C2015, 119, 6421
  200. A Conductive Liquid Crystal via Facile Doping of an n-type Benzodifurandione Derivative
    B. Zhao, C.-Z. Li, S.-Q. Liu, J. J. Richards, C.-C. Chueh, F. Ding, L. D. Pozzo, X. Li, A. K.-Y. Jen
    J. Mater. Chem. A2015, 3, 6929
  201. Time-Dependent Non-equilibrium Dielectric Response in QM/Continuum Approaches
    F. Ding, D. B. Lingerfelt, B. Mennucci, X. Li
    J. Chem. Phys.2015, 142, 34120
  202. Ab Initio Non-Relativistic Spin Dynamics
    F. Ding, J. J. Goings, M. Frisch, X. Li
    J. Chem. Phys.2014, 141, 214111
  203. Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots
    J. J. Goings, A. Schimpf, J. W. May, R. Johns. D. R. Gamelin, X. Li
    J. Phys. Chem. C2014, 118, 26584
  204. Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations
    J. J. Goings, M. Caricato, M. Frisch, X. Li
    J. Chem. Phys.2014, 141, 164116
  205. 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
    Phys. Chem. Chem. Phys.2014, 16, 24457
  206. Non-adiabatic Molecular Dynamics Investigation of Photoionization State Formation and Lifetime in Mn2+-Doped ZnO Quantum Dots
    S. A. Fischer, D. B. Lingerfelt, J. W. May, X. Li
    Phys. Chem. Chem. Phys.2014, 16, 17507
  207. Quantum Coherent Plasmon in Silver Nanowires: A Real-time TDDFT Study
    F. Ding, E. Guidez, C. Aikens, X. Li
    J. Chem. Phys.2014, 140, 244705
  208. Effect of Excited-State Structural Relaxation on Midgap Excitations in Co2+-Doped ZnO Quantum Dots
    J. W. May, J. Ma, E. Badaeva, X. Li
    J. Phys. Chem. C2014, 118, 13152
  209. Density of States Guided Møller-Plesset Perturbation Theory
    P. J. Lestrange, B. Peng, F. Ding, G. W. Trucks, M. J. Frisch, X. Li
    J. Chem. Theory Comput.2014, 10, 1910
  210. Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots
    B. Peng, J. W. May, D. R. Gamelin, X. Li
    J. Phys. Chem. C2014, 118, 7630
  211. Ferromagnetic excited-state Mn2+ dimers in Zn1-xMnxSe quantum dots observed by time-resolved magnetophotoluminescence
    L. R. Bradshaw, J. W. May, J. L. Dempsey, X. Li, D. R. Gamelin
    Phys. Rev. B2014, 89, 115312
  212. Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy
    M. Gliboff, D. Sulas, D. Nordlund, D. W. deQuilettes, P. D. Nguyen, G. T. Seidler, X. Li, D. S. Ginger
    J. Phys. Chem. C2014, 118, 5570-5578
  213. Dynamical Investigations of Inhomogenous Vibrational Broadening in Diluted Magnetic Semiconductor Nanocrystals
    D. B. Lingerfelt, S. A. Fischer, J. W. May, X. Li
    J. Phys. Chem. C2014, 118, 3266-3273
  214. Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors
    J. J. Goings, F. Ding, X. Li
    Adv. Quantum Chem.2014, 68, 77-86
  215. A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes
    B. Peng, B. E. Van Kuiken, F. Ding, X. Li
    J. Chem. Theory Comput.2013, 9, 3933
  216. Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar Cells
    C.-Z. Li, C.-C. Chueh, F. Ding, H.-L. Yip, P.-W. Liang, X. Li, A. K.-Y. Jen
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  217. Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
    C. T. Chapman, W. Liang, X. Li
    J. Phys. Chem. A2013, 117, 2687
  218. Solution-Processable Highly Conducting Fullerenes
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  219. An Efficient Method for Calculating Dynamical Hyperpolarizabilities using Real-time Time-dependent Density Functional Theory
    F. Ding, B. E. Van Kuiken, B. E. Eichinger, X. Li
    J. Chem. Phys.2013, 138, 64104
  220. Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel
    H. P. Hratchian, X. Li
    J. Chem. Theory Comput.2012, 8, 4853
  221. Polymer Triplet Energy Levels Need not Limit Photocurrent Collection in Organic Solar Cells
    C. W. Schlenker, K.-S. Chen, H.-L. Yip, C.-Z. Li, L. R. Bradshaw, S. T. Ochsenbein, F. Ding, X. S. Li, D. R. Gamelin, A. K.-Y. Jen, D. S. Ginger
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  222. 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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  223. Solvated First-principles Excited State Charge Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
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  225. Mechanisms of Bridge-mediated Electron Transfer: A TDDFT Electronic Dynamics Study
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    J. Chem. Phys.2012, 137, 22A512
  226. Ferromagnetism in p-Type Manganese-Doped Zinc Oxide Quantum Dots
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  227. Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals
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  228. Modeling Ultrafast Solvated Electronic Dynamics using Time-Dependent Density Functional Theory and Polarizable Continuum Model
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  229. The Early Life of a Peptide Cation-Radical
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  230. Orbital pathways for Mn2+-carrier sp-d exchange in diluted magnetic semiconductor quantum dots
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  231. On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
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    J. Chem. Phys.2011, 135, 164101
  232. Surface Hopping with Ehrenfest Excited Potential
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  233. Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states
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    J. Chem. Theory Comput.2011, 7, 3540
  234. Characterization of Excited-state Magnetic Exchange in Mn2+-doped ZnO Quantum Dots using Time-Dependent Density Functional Theory
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  235. Solvents Level Dipole Moments
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  236. Efficient First-Principles Electronic Dynamics
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  237. Ultrafast Coherent Electron-hole Separation Dynamics in a Fullerene Derivative
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  238. Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores
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  239. Open-system Electronic Dynamics and Thermalized Electronic Structure
    C. T. Chapman, W. Liang, X. Li
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  240. Geometry Optimization with Multilayer Methods Using Least-Squares Minimization
    W. Liang, C. T. Chapman, M. J. Frisch, X. Li
    J. Chem. Theory Comput.2010, 6, 3352
  241. Rational Design using Dewar’s Rules for Enhancing the First Hyperpolarizability of Nonlinear Optical Chromophores
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  242. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate
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  243. 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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    Chem. Mater.2010, 22, 5601
  244. Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length
    W. Liang, C. M. Isborn, A. Lindsay, X. Li, S. M. Smith, R. J. Levis
    J. Phys. Chem. A2010, 114, 6201
  245. Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study
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  246. Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime
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  247. Obtaining Hartree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search
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  248. Charge-controlled magnetism in colloidal doped semiconductor nanocrystals
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  249. Singlet-triplet Transitions in Real-time Time-dependent Hartree-Fock and Density Functional Theory
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  250. 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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  252. Laser controlled dissociation of C2H22+: Ehrenfest dynamics using time-dependent density functional theory
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  253. Theoretical Characterization of Electronic Transitions in Co2+– and Mn2+-Doped ZnO Nanocrystals
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  254. Modeling the Doubly-Excited State with Time-Dependent Hartree-Fock and Density Functional Theories
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  255. 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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  256. First Order Simultaneous Optimization of Molecular Geometry and Electronic Wave Function
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  257. Rational Enhancement of Second order Nonlinearity: Bis-(4-methoxyphenyl)-heteroaryl-amino Donor–Based Chromophores – Design, Synthesis and Electro-optic Activity
    J. A. Davies, A. Elangovan, P. A. Sullivan, B. C. Olbricht, D. H. Bale, E. R. Ewy, C. M. Isborn, B. E. Eichinger, B. H. Robinson, P. J. Reid, X. Li, L. R. Dalton
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  259. Dispersive Kinetics from Single-Molecules Oriented in Single Crystals of Potassium Acid
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  260. TDDFT Ehrenfest Dynamics: Collisions between Atomic Oxygen and Graphite Clusters
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    J. Chem. Phys.2007, 126, 134307
  261. Ab Initio Time Resolved Density Functional Theory for Lifetimes of Excited Adsorbate States at Metal Surfaces
    X. Li, J. C. Tully
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  262. A Numerical Simulation of Non-adiabatic Electron Excitation in the Strong-Field Regime: 3. Polyacene Neutrals and Cations
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    J. Phys. Chem. A2007, 111, 6920
  263. Electronic Optical Response of Molecules in Intense Fields: Comparison of TD-HF, TD-CIS and TD-CIS(D) Approaches
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  264. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
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    J. Chem. Theory. Comput.2006, 2, 835
  265. A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime 2: Linear Polyene Cations
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    J. Phys. Chem. A2005, 109, 10527
  266. Ab Initio Ehrenfest Dynamics
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    J. Chem. Phys.2005, 123, 84106
  267. A Time-Dependent Hartree-Fock Approach for Studying the Electronic Optical Response of Molecules in Intense Fields
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  268. A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes
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  269. 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
  270. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation
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    J. Phys. Chem. A2004, 108, 468
  271. Blue-Shifted Lithium Bonds
    Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    Chem. Commun.2004, 1, 88
  272. 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
  273. Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations
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  274. 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
  275. 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
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  276. Blue-Shifted Hydrogen Bonds with Proton-Donors Incapable of Rehybridization
    J. T. Wang, Y. Feng, L. Liu, X. Li, Q. X. Guo
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  277. 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
  278. On the Physical Origin of Blue-Shifted Hydrogen Bonds
    X. Li, L. Liu, H. B. Schlegel
    J. Am. Chem. Soc.2002, 124, 9639
  279. 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
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  280. Pi-Type and Sigma-Type Cation-Pi Complexes of Atomic Cations
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    Res. Chem. Intermediat.2002, 28, 41
  281. Counterion Effects on the Cation-Pi Interaction between Alkaline Earth Cations and Benzene
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  282. Substituent Effects on the Blue-Shifting Hydrogen Bonds between X-C⋅⋅⋅C-CF2-H and Water
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  283. Steric Effect Is an Additional Possible Cause of Blue-Shifting Hydrogen Bonds
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  284. Effects of Hydrogen Bonding to Amines on the Phenol/Phenoxyl Radical Oxidation
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  285. Radical Stabilization Energies of Substituted XNH⋅ Radicals
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  286. Substituent Effects in X-C≡C-H⋅⋅⋅NH3 (or OH2, FH) Hydrogen Bonding
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  287. Glyoxal Photodissociation. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → H2 + 2CO
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  288. Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → CO + H2CO
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  292. A Quantum-Chemical Study on the Molecular Recognition of Beta-Cyclodextrin with Ground and Excited Xanthones
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  293. A Systematic Quantum Chemistry Study on Cyclodextrins
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    Monatsh. Chem.2000, 131, 849
  294. A Theoretical Study on the Structure and Properties of Phenothiazine Derivatives and Their Radical Cations
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  295. Ab Initio Molecular Dynamics Studies of the Photodissociation of Formaldehyde, H2CO → H2 + CO: Direct Classical Trajectory Calculations by MP2 and Density Functional Theory
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  296. Orientation Conversion in the Complexation of Alpha-Cyclodextrin with 4-Fluorophenol: A PM3 Quantum Chemical Study
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  298. PM3 Studies on the Complexation of Alpha-Cyclodextrin with Benzaldehyde and Acetophenone
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  299. Molecular Orbital and DFT Studies of the Alimemazine Radical Cation
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