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  1. 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
  2. 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
    PNAS2021, 118, e2018966118
  3. 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
    Chemistry of Materials2021, 33, 1821-1831
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. Relativistic Two-Component Projection-Based Quantum Embedding for Open-Shell Systems
    Chad Hoyer, Xiaosong Li
    J. Chem. Phys.2020, 153, 094113
  13. 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
  14. 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
  15. Ultrafast Nonlinear Plasmon Decay Processes in Silver Nanoclusters
    Gowri Kuda-Singappulige; David Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20477-20487
  16. Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire-N2 Systems
    Olivia Hull; David B. Lingerfelt; Xiaosong Li; Christine Aikens
    J. Phys. Chem. C2020, 124, 20834-20845
  17. Spectroscopic Signatures of the B and H4 Polyatomic Nitrogen Aggregates in Nanodiamond
    Ryan A. Beck, Lixin Lu, Alessio Petrone, Amanda C. Ong, Peter J. Pauzauskie, and Xiaosong Li
    J. Phys. Chem. C2020, 124, 18275-18283
  18. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations
    Pavosevic, Fabijan; Tao, Zhen; Culpitt, Tanner; Zhao, Luning; Li, Xiaosong; Hammes-Schiffer, Sharon
    J. Phys. Chem. Lett.2020, 11, 6435-6442
  19. Real-Time Time-Dependent Electronic Structure Theory
    Li, Xiaosong; Govind, Niranjan; Isborn, Christine; DePrince, A. Eugene; Lopata, Kenneth
    Chem. Rev.2020, 120, 9951-9993
  20. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence
    Shichao Sun and Xiaosong Li
    J. Chem. Theory Comput.2020, 16, 4533-4542
  21. Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
    H. Hu, A. Jenkins, H. Liu, J. Kasper, M. Frisch, X. Li
    J. Chem. Theory Comput.2020, 15, 2975-2984
  22. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation
    L. Zhao, Z. Tao, F. Pavosevic, A. Wildman, S. Hammes-Schiffer, X. Li
    J. Phys. Chem. Lett.2020, 11, 4052-4058
  23. Natural Transition Orbitals for Complex Two-Component Excited State Calculations
    J. Kasper, X. Li
    J. Comput. Chem.2020, 41, 1557-1563
  24. A General Strategy to Enhance Donor-Acceptor Molecules Using Solvent-Excluding Substituents
    C. A. Hoelzel, H. Hu, C. H. Wolstenholme, B. A. Karim, K. T. Munson, K. H. Jung, Y. Liu, H. P. Yennawar, J. B. Asbury, X. Li, X. Zhang
    Angew. Chem.2020, 59, 4785-4792
  25. Theoretical Investigation of Quantum Confinement on the Rashba Effect in ZnO Semiconductor Nanocrystals
    J. Kasper, D. Gamelin, X. Li
    J. Chem. Phys.2020, 152, 14308
  26. Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies
    V. Singh, M. R. Zoric, G. N. Hargenrader, A. Valentine, O. Zivojinovic, D. R. Milic, X. Li, K. D. Glusac
    J. Phys. Chem. Lett.2020, 11, 210-216
  27. Highly Efficient All-Inorganic Perovskite Solar Cells with Suppressed Non-radiative Recombination by a Lewis Base
    J. Wang, J. Zhang, Q. Xue, H. Liu, Q. Xue, X. Li, C. Chueh, H. Yip, Z. Zhu, and A. K.-Y. Jen
    Nat. Commun2020, 11, 177
  28. The Chronus Quantum (ChronusQ) Software Package
    Williams-Young, David B and Petrone, Alessio and Sun, Shichao and Stetina, Torin F and Lestrange, Patrick and Hoyer, Chad E and Nascimento, Daniel R and Koulias, Lauren and Wildman, Andrew and Kasper, Joseph and Goings, Joshua J. and Ding, Feizhi and DePrince III, A. Eugene and Valeev, Edward F. and Li, Xiaosong
    WIREs Comput. Mol. Sci2020, 10, e1436
  29. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster
    L. Koulias, D. B. Williams-Young, D. Nascimento, A. E. DePrince, X. Li
    J. Chem. Theory Comput.2019, 15, 6617-6624
  30. Theory and Ab Initio Calculation of Optically Excited States—Recent Advances in 2D Materials
    K. Xie, X. Li, T. Cao
    Adv. Materials2019, 1904306
  31. Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
    S. Sun, R. Beck, D. B. Williams-Young, X. Li
    J. Chem. Theory Comput.2019, 15, 6824-6831
  32. Chapter 5: Solvent Extraction through the Lens of Advanced Modeling and Simulation
    A. Clark, M. J. Servis, Z. Liu, E. Martinez-Baez, J. Su, E. R. Batista, P. Yang, A. Wildman, T. F. Stetina, X. Li, K. Newcomb, E. J. Maginn, J. Autschbach, D. A. Dixon
    Ion Exchange and Solvent Extraction2019, CRC Press, Boca Raton, FL, USA
  33. Resolving the Ultrafast Intersystem Crossing in a Bimetallic Platinum Complex
    A. Valentine, J. J. Radler, A. Mills, P. Kim, F. N. Castellano, L. X. Chen, X. Li
    J. Chem. Phys.2019, 151, 114303
  34. Toward the Evaluation of Intersystem Crossing Rates with Variational Relativistic Methods
    A. Valentine, X. Li
    J. Chem. Phys.2019, 151, 84107
  35. Structural Diversity in Cesium-Bismuth-Halide Nanocrystals
    S. E. Creutz, H. Liu, M. E. Kaiser, X. Li, D. R. Gamelin
    Chem. Mater.2019, 31, 4685-4697
  36. Modeling Magneto-Photoabsorption Using Time-Dependent Complex Generalized Hartree-Fock
    T. F. Stetina, S. Sun, D. B. Williams-Young, X. Li
    ChemPhotoChem2019, 3, 1-9
  37. High Pressure, High Temperature Molecular Doping of Nanodiamond
    M. Crane, A. Petrone, R. A. Beck, M. Lim, X. Zhou, X. Li, R. M. Stroud, P. Pauzauskie
    Sci. Adv.2019, 5, eaau6073
  38. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Linear Response Exact Two-Component Relativistic Time-Dependent Density Functional Theory
    T. F. Stetina, J. M. Kasper, X. Li
    J. Chem. Phys.2019, 150, 234103
  39. Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires
    R. Senanayake, D. B. Lingerfelt, G. Kuda-Singappulige, X. Li, C. Aikens
    J. Phys. Chem. C.2019, 123, 14734–14745
  40. The Role of Excited State Proton Relays on the Photochemical Dynamics of Water Nanodroplets
    T. F. Stetina, S. Sun, D. B. Lingerfelt, A. Clark, X. Li
    J. Phys. Chem. Lett.2019, 10, 3694-3698
  41. Variational Relativistic Two-Component Complete Active Space Self-Consistent Field Method
    A. Jenkins, H. Liu, J. Kasper, M. Frisch, X. Li
    J. Chem. Theory Comput.2019, 15, 2974–2982
  42. Embedding Non-Collinear Two-Component Electronic Structure in a Collinear Quantum Environment
    C. Hoyer, D. B. Williams-Young, C. Huang, X. Li
    J. Chem. Phys.2019, 150, 174114
  43. An Ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Non-Perturbative Treatment of Magnetic Field
    S. Sun, D. B. Williams-Young, X. Li
    J. Chem. Theory Comput.2019, 15, 3162–3169
  44. Carboxylate Anchors Act as Exciton Reporters in 1.3 nm Indium Phosphide Nanoclusters
    J. Leger, M. Friedfeld, R. Beck, J. Gaynor, A. Petrone, X. Li, B. Cossairt, M. Khalil
    J. Phys. Chem. Lett.2019, 10, 1833–1839
  45. Time-dependent Complete Active Space Embedded in Polarizable Force Field
    H. Liu, A. J. Jenkins, A. Wildman, M. J. Frisch, F. Lipparini, B. Mennucci, X. Li
    J. Chem. Theory Comput.2019, 15, 1633–1641
  46. Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model
    A. Wildman, G. Donati, F. Lipparini, B. Mennucci, X. Li
    J. Chem. Theory Comput.2019, 15, 43-51
  47. Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
    S. Sun, D. B. Williams-Young, T. F. Stetina, X. Li
    J. Chem. Theory Comput.2019, 15, 348-356
  48. X-ray Absorption Signatures of Hydrogen-bond Structure in Water-Alcohol Solutions
    T. F. Stetina, A. Clark, X. Li
    Int. J. Quantum Chem.2019, 119, 25802
  49. On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
    Williams-Young, David B and Li, Xiaosong
    arXiv.org2019, arXiv:1903.05575
  50. Mapping Vibronic Couplings in a Solar Cell Dye with Polarization-Selective Two-Dimensional Electronic-Vibrational Spectroscopy
    J. Gaynor, A. Petrone, X. Li, M. Khalil
    J. Phys. Chem. Lett.2018, 9, 6289–6295
  51. Electronic Structures and Spectroscopic Signatures of Silicon-Vacancy Containing Nanodiamonds
    A. Petrone, R. A. Beck, J. M. Kasper, X. Li, Y. Huang, M. Crane, and P. Pauzauskie
    Phys. Rev. B.2018, 98, 205405
  52. Long-Lived, Non-Geminate, Radiative Recombination of Photogenerated Charges in a Polymer/Small-Molecule Acceptor Photovoltaic Blend
    M. E. Ziffer, S. B. Jo, H. Zhong, L. Ye, H. Liu, F. Lin, J. Zhang, X. Li, H. W. Ade, A. Jen, D. S. Ginger
    J. Am. Chem. Soc.2018, 140, 9996−10008
  53. Highly Efficient Organic Solar Cells Based on S,N-Heteroacene Non-Fullerene Acceptors
    C. Huang, X. Liao, K. Gao, L. Zuo, F. Lin, X. Shi, C. Li, H. Liu, X. Li, F. Liu, Y. Chen, H. Chen, A. Jen
    Chem. Mater.2018, 30, 5429–5434
  54. Realization of a Highly Oriented MAPbBr3 Perovskite Thin Film via Ion Exchange for Ultrahigh Color Purity Green Light Emission
    T. Zhao, H. Liu, M. E. Ziffer, A. Rajagopal, L. Zuo, D. S. Ginger, X. Li, and A. Jen
    ACS Energy Lett.2018, 3, 16621669
  55. Modulation of Fluorescent Protein Chromophores to Detect Protein Aggregation with Turn-on Fluorescence
    Y. Liu, C. Wolstenholme, G. Carter, H. Liu, H. Hu, L. Grainger, K. Miao, M. Fares, C. Hoelzel, H. Yennawar, G. Ning, M. Du, L. Bai, X. Li, X. Zhang
    J. Am. Chem. Soc.2018, 140, 7381–7384
  56. An Efficient Implementation of Two-Component Relativistic Density Functional Theory with Torque-Free Auxiliary Variables
    A. Petrone, D. B. Williams-Young, S. Sun, T. F. Stetina, X. Li
    Eur. Phys. J. B2018, 91, 169
  57. Inverted Solvatochromic Stokes Shift in GFP-like Chromophores with Extended Conjugation
    H. Hu, C. H. Wolstenholme, X. Zhang, X. Li
    Chin. J. Chem. Phys.2018, 34, 599-607
  58. Interplay of Mobile Ions and Injected Carriers Creates Recombination Centers in Metal Halide Perovskites under Bias
    S. Birkhold, J. Precht, H. Liu, R. Giridharagopal, G. Eperon, L. Schmidt-Mende, X. Li, D. Ginger
    ACS Energy Lett.2018, 3, 1279–1286
  59. Computational simulation of vibrationally resolved spectra for spin‐forbidden transitions
    F. Egidi, M. Fuse, A. Baiardi, J. Bloino, X. Li, V. Barone
    Chirality2018, 30, 850-865
  60. Anisotropic Polarizability Induced Plasmon Transfer
    G. Donati, D. B. Lingerfelt, C. Aikens, X. Li
    J. Phys. Chem. C.2018, 122, 10621–10626
  61. Soluble Supercapacitors: Large and Reversible Charge Storage in Colloidal Iron-Doped ZnO Nanocrystals
    C. Brozek, D. Zhou, H. Liu, X. Li, K. Kittilstved, D. Gamelin
    Nano Lett.2018, 18, 3297–3302
  62. Anticorrelated Contributions to Pre-Edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes
    A. Wildman, E. Martinez-Baez, J. Fulton, G. Schenter, C. Pearce, A. Clark, X. Li
    J. Phys. Chem. Lett.2018, 9, 2444–2449
  63. Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex
    J. J. Radler, D. B. Lingerfelt, F. Castellano, L. Chen, X. Li
    J. Phys. Chem. A.2018, 122, 5071–5077
  64. Effect of Surface Passivation on Nanodiamond Crystallinity
    R. Beck, A. Petrone, J. M. Kasper, M. Crane, P. Pauzauskie, X. Li
    J. Phys. Chem. C.2018, 122, 8573-8580
  65. Modeling L2,3-edge XAS with Real-time Exact Two-Component Relativistic Time-dependent Density Functional Theory
    J. M. Kasper, P. J. Lestrange, T. F. Stetina, X. Li
    J. Chem. Theory Comput.2018, 14, 1998-2006
  66. A Well-Tempered Hybrid Method for Solving Challenging TDDFT Systems
    J. M. Kasper, D. B. Williams-Young, E. Vecharynski, C. Yang, X. Li
    J. Chem. Theory Comput.2018, 14, 2034–2041
  67. Orientation-Dependent Imaging of Electronically Excited Quantum Dots
    D. Nguyen, J. J. Goings, H. Nguyen, J. Lyding, X. Li, M. Gruebele
    J. Chem. Phys.2018, 148, 64701
  68. Tunable Band Gap and Long Carrier Recombination Lifetime of Stable Mixed CH3NH3PbxSn1-xBr3 Single Crystals
    D. Ju, Y. Dang, Z. Zhu, H. Liu, C. Chueh, X. Li, L. Wang, X. Hu, A. Jen, X. Tao
    Chem. Mater.2018, 30, 1556-1565
  69. An Efficient Implementation of Variation After Projection Generalized Hartree-Fock
    P. Lestrange, D. B. Williams-Young, C. Jimenez-Hoyos, X. Li
    J. Chem. Theory Comput.2018, 14, 588−596
  70. Real-Time Time-dependent Electronic Structure Theory
    J. J. Goings, P. J. Lestrange, X. Li
    WIREs Comput. Mol. Sci.2018, e1341
  71. Current Development of Non-collinear Electronic Structure Theory
    J. J. Goings, F. Egidi, X. Li
    Int. J. Quantum Chem.2018, e25398
  72. Time-dependent Configuration Interaction using the Graphical Unitary Group Approach: Nonlinear Electric Properties
    P. J. Lestrange, M. R. Hoffmann, X. Li
    Adv. Quantum Chem.2018, 76, 295-313
  73. A Hybrid Quantum-Classical Model of Electrostatics in Multiply Charged Quantum Dots
    H. Liu, C. Brozek, S. Sun, D. Lingerfelt, D. Gamelin, X. Li
    J. Phys. Chem. C.2017, 121, 26086–26095
  74. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
    G. Donati, A. Wildman, S. Caprasecca, D. Lingerfelt, F. Lipparini, B. Mennucci, X. Li
    J. Phys. Chem. Lett.2017, 8, 5283–5289
  75. A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
    R. Van Beeumen, D. B. Williams-Young, J. M. Kasper, C. Yang, E. G. Ng, X. Li
    J. Chem. Theory Comput.2017, 13, 4950–4961
  76. 4-Tert-butylpyridine Free Organic Hole Transporting Materials for Stable and Efficient Planar Perovskite Solar Cells
    B. Xu, Z. Zhu, J. Zhang, H. Liu, C.-C. Chueh, X. Li, A. K.-Y. Jen
    Adv. Energy Mater.2017, 7, 1700683
  77. Cation exchange induced transformation of InP magic-sized clusters
    J. L. Stein, M. Stemle, M. W. Terban, A. Petrone, S. J. L. Billinge, X. Li, B. M. Cossairt
    Chem. Mater.2017, 29, 7984–7992
  78. Molecular Vibration Induced Plasmon Decay
    G. Donati, D. B. Lingerfelt, C. Aikens, X. Li
    J. Phys. Chem. C2017, 121, 15368–15374
  79. Two-Component Non-Collinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
    F. Egidi, S. Sun, J. J. Goings, G. Scalmani, M. J. Frisch, X. Li
    J. Chem. Theory Comput.2017, 13, 2591–2603
  80. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route
    F. Egidi, D. B. Williams-Young, A. Baiardi, J. Bloino, G. Scalmani, M. J. Frisch, X. Li, V. Barone
    J. Chem. Theory Comput.2017, 13, 2789–2803
  81. Ab Initio Excited State Transient Raman Analysis
    A. Petrone, D. B. Williams-Young, D. B. Lingerfelt, X. Li
    J. Phys. Chem. A2017, 121, 3958–3965
  82. Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+– and Ag+-Doped CdSe Nanocrystals
    H. D. Nelson, S. Hinterding, R. Fainblat, S. Creutz, X. Li, D. R. Gamelin
    J. Am. Chem. Soc.2017, 139, 64116421
  83. The Cation-π Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification
    Y. Liu, K. Miao, N. P. Dunham, H. Liu, M. Fares, A. K. Boal, X. Li, X. Zhang
    Biochemistry2017, 56, 1585–1595
  84. Can Excited State Electronic Coherence be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers
    D. B. Lingerfelt, P. J. Lestrange, J. J. Radler, S. E. Brown-Xu, P. Kim, F. N. Castellano, L. X. Chen, X. Li
    J. Phys. Chem. A2017, 121, 1932-1939
  85. Doping Versatile n-Type Organic Semiconductors via Room-Temperature Solution-Processable Anionic Dopants
    C.-C. Chueh, C.-Z. Li, F. Ding, Z. Li, N. Cernetic, X. Li, A. K.-Y. Jen
    ACS Appl. Mater. Interfaces2017, 9, 1136-1144
  86. Investigating the Role of Amine in InP Nanocrystal Synthesis: Destabilizing Cluster Intermediates by Z-type Ligand Displacement
    D. C. Gary, A. Petrone, X. Li, B. M. Cossairt
    Chem. Commun.2017, 53, 161-164
  87. A Low-Temperature, Solution-Processable Organic Electron-Transporting Layer Based on Planar Coronene for High-performance Conventional Perovskite Solar Cells
    Z. Zhu, J.-Q. Xu, C.-C. Chueh, H. Liu, Z. Li, X. Li, H. Chen, A. K.-Y. Jen
    Adv. Mater.2016, 28, 10786–10793
  88. Can Quantized Vibrational Effects be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?
    J. J. Goings, D. B. Lingerfelt, X. Li
    J. Phys. Chem. Lett.2016, 7, 5193–5197
  89. Ab Initio Transient Vibrational Spectral Analysis
    A. Petrone, D. B. Lingerfelt, D. B. Williams-Young, X. Li
    J. Phys. Chem. Lett.2016, 7, 4501
  90. Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation
    D. Williams-Young, F. Egidi, X. Li
    J. Chem. Theory Comput.2016, 12, 5379
  91. Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator
    D. Williams-Young, J. J. Goings, X. Li
    J. Chem. Theory Comput.2016, 12, 5333
  92. Mixed Cation FAxPEA1–xPbI3 with Enhanced Phase and Ambient Stability toward High-Performance Perovskite Solar Cells
    N. Li, Z. Zhu, C.-C. Chueh, H. Liu, B. Peng, A. Petrone, X. Li, L. Wang, A. K.-Y. Jen
    Adv. Energy Mater.2016, 1601307
  93. Quantum Confinement Effects on Optical Transitions in Nanodiamonds Containing Nitrogen Vacancies
    A. Petrone, J. J. Goings, X. Li
    Phys. Rev. B2016, 94, 165402
  94. Imaging Ultrafast Excited State Pathways in Transition Metal Complexes by X-ray Transient Absorption and Scattering using X-ray Free Electron Laser Source
    L. X. Chen, M. L. Shelby, P. J. Lestrange, N. E. Jackson, K. Haldrup, M. W. Mara, A. B. Stickrath, D. Zhu, H. Lemke, M. Chollet, B. M. Hoffman, X. Li
    Farad. Discuss.2016, 194, 639-658
  95. 'Watching' Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics
    G. Donati, D. B. Lingerfelt, A. Petrone, N. Rega, X. Li
    J. Phys. Chem. A2016, 120, 72557261
  96. Real Time Propagation of the Exact Two Component Time-Dependent Density Functional Theory
    J. J. Goings, J. Kasper, F. Egidi, S. Sun, X. Li
    J. Chem. Phys.2016, 145, 104107
  97. Classical or Quantum? A Computational Study of Small Ion Diffusion in II-VI Semiconductor Quantum Dots
    E. Q. Chong, D. B. Lingerfelt, A. Petrone, X. Li
    J. Phys. Chem. C2016, 120, 19434
  98. Aromatic Thiol-mediated Cleavage of N-O Bonds Enables Chemical Ubiquitylation of Folded Proteins
    C.E. Weller, A. Dhall, F. Ding, E. Linares, S. D. Whedon, N. A. Senger, E. A. Tyson, J. D. Bagert, X. Li, O. Augusto, C. Chatterjee
    Nat. Commun.2016, 7, 12979
  99. Does Thermal Breathing Affect Collision Cross Sections of Gas-Phase Peptide Ions? An Ab Initio Molecular Dynamics Study
    R. Pepin, A. Petrone, K. J. Laszlo, M. F. Bush, X. Li, F. Tureček
    J. Phys. Chem. Lett.2016, 7, 2765
  100. Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures
    F. Egidi, J. J. Goings, M. Frisch, X. Li
    J. Chem. Theory Comput.2016, 12, 3711
  101. An Atomic Orbital Based Real-Time Time-Dependent Density Functional Theory for Computing Electronic Circular Dichroism Band Spectra
    J. J. Goings, X. Li
    J. Chem. Phys.2016, 144, 234102
  102. Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy
    M. L. Shelby, P. J. Lestrange, N. E. Jackson, K. Haldrup, M. W. Mara, A. B. Stickrath, D. Zhu, H. Lemke, B. M. Hoffman, X. Li, L. X. Chen
    J. Am. Chem. Soc.2016, 138, 8752
  103. Highly Sensitive Built-In Strain Sensors for Polymer Composites: Fluorescence Turn-On Response through Mechanochemical Activation
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  104. Direct Ab Initio (Meta-)Surface-Hopping Dynamics
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    J. Chem. Theory Comput.2016, 12, 935–945
  105. 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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  106. Single Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster
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  107. The Consequences of Improperly Describing Oscillator Strengths Beyond the Electric Dipole Approximation
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  108. Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory
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    J. Am. Chem. Soc.2015, 137, 14743
  109. Approximate Singly Excited States from a Two-component Hartree-Fock Reference
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    J. Chem. Phys.2015, 143, 144106
  110. Ab Initio Two-component Ehrenfest Dynamics
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    J. Chem. Phys.2015, 143, 114105
  111. 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
  112. Enhanced Performance of Organic Solar Cells with Increased End Group Dipole Moment in Indacenodithieno[3,2-b]thiophene-Based Molecules
    J. J. Intemann, K. Yao, F. Ding, Y. Xu, X. Xin, X. Li, A. K.-Y. Jen
    Adv. Funct. Mater.2015, 25, 4889
  113. Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
    P. J. Lestrange, P. D. Nguyen, X. Li
    J. Chem. Theory Comput.2015, 11, 2994
  114. 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
  115. Stability of the Complex Generalized Hartree-Fock Equations
    J. J. Goings, F. Ding, M. Frisch, X. Li
    J. Chem. Phys.2015, 142, 154109
  116. Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
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    J. Phys. Chem. C2015, 119, 6421
  117. A Conductive Liquid Crystal via Facile Doping of an n-type Benzodifurandione Derivative
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    J. Mater. Chem. A2015, 3, 6929
  118. 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
  119. Ab Initio Non-Relativistic Spin Dynamics
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    J. Chem. Phys.2014, 141, 214111
  120. 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
  121. Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations
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    A. Petrone, D. B. Lingerfelt, N. Rega, X. Li
    Phys. Chem. Chem. Phys.2014, 16, 24457
  123. 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
  124. 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
  125. Effect of Excited-State Structural Relaxation on Midgap Excitations in Co2+-Doped ZnO Quantum Dots
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    J. Phys. Chem. C2014, 118, 13152
  126. Density of States Guided Møller-Plesset Perturbation Theory
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    J. Chem. Theory Comput.2014, 10, 1910
  127. Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots
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    J. Phys. Chem. C2014, 118, 7630
  128. 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
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  129. Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy
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  130. Dynamical Investigations of Inhomogenous Vibrational Broadening in Diluted Magnetic Semiconductor Nanocrystals
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    J. Phys. Chem. C2014, 118, 3266-3273
  131. Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors
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  132. 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
  133. Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar Cells
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  134. Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
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    J. Phys. Chem. A2013, 117, 2687
  135. Solution-Processable Highly Conducting Fullerenes
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  136. An Efficient Method for Calculating Dynamical Hyperpolarizabilities using Real-time Time-dependent Density Functional Theory
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  137. Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel
    H. P. Hratchian, X. Li
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  138. Polymer Triplet Energy Levels Need not Limit Photocurrent Collection in Organic Solar Cells
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  139. 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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  140. Solvated First-principles Excited State Charge Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
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  144. Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals
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  147. Orbital pathways for Mn2+-carrier sp-d exchange in diluted magnetic semiconductor quantum dots
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  150. Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states
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    J. Chem. Theory Comput.2011, 7, 3540
  151. Characterization of Excited-state Magnetic Exchange in Mn2+-doped ZnO Quantum Dots using Time-Dependent Density Functional Theory
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  152. Solvents Level Dipole Moments
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  153. Efficient First-Principles Electronic Dynamics
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  154. Ultrafast Coherent Electron-hole Separation Dynamics in a Fullerene Derivative
    C. T. Chapman, W. Liang, X. Li
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  155. Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores
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  156. Open-system Electronic Dynamics and Thermalized Electronic Structure
    C. T. Chapman, W. Liang, X. Li
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  157. 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
  158. Rational Design using Dewar’s Rules for Enhancing the First Hyperpolarizability of Nonlinear Optical Chromophores
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  159. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate
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    J. Chem. Theory Comput.2010, 6, 2034
  160. Tuning the Kinetics and Energetics of Diels-Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High Temperature Crosslinked Electro-Optic Polymers
    Z. Shi, W. Liang, J. Luo, S. Huang, B. Polishak, X. Li, T. Younkin, B. Block, A. Jen
    Chem. Mater.2010, 22, 5601
  161. 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
  162. Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study
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  163. Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime
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  164. Obtaining Hartree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search
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    J. Chem. Phys.2009, 131, 204101
  165. Charge-controlled magnetism in colloidal doped semiconductor nanocrystals
    S. T. Ochsenbein, Y. F., K. M. Whitaker, E. Badaeva, W. K. Liu, X. Li, and D. R. Gamelin
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  166. Singlet-triplet Transitions in Real-time Time-dependent Hartree-Fock and Density Functional Theory
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    J. Chem. Theory Comput.2009, 5, 2415
  167. 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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  169. Laser controlled dissociation of C2H22+: Ehrenfest dynamics using time-dependent density functional theory
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  170. Theoretical Characterization of Electronic Transitions in Co2+– and Mn2+-Doped ZnO Nanocrystals
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  171. Modeling the Doubly-Excited State with Time-Dependent Hartree-Fock and Density Functional Theories
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    J. Chem. Phys.2008, 129, 204107
  172. 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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  173. First Order Simultaneous Optimization of Molecular Geometry and Electronic Wave Function
    C. L. Moss, X. Li
    J. Chem. Phys.2008, 129, 114102
  174. 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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    New J. Phys.2008, 10, 55013
  176. Dispersive Kinetics from Single-Molecules Oriented in Single Crystals of Potassium Acid
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  177. TDDFT Ehrenfest Dynamics: Collisions between Atomic Oxygen and Graphite Clusters
    C. M. Isborn, X. Li, J. C. Tully
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  178. 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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  179. 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
  180. Electronic Optical Response of Molecules in Intense Fields: Comparison of TD-HF, TD-CIS and TD-CIS(D) Approaches
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  181. Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
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  182. 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
  183. Ab Initio Ehrenfest Dynamics
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    J. Chem. Phys.2005, 123, 84106
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  185. A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes
    S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel
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  186. 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
  187. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation
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    J. Phys. Chem. A2004, 108, 468
  188. Blue-Shifted Lithium Bonds
    Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo
    Chem. Commun.2004, 1, 88
  189. 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
  190. Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations
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  191. 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
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  192. Density Matrix Search Using Direct Inversion in the Iterative Subspace as a Linear Scaling Alternative to Diagonalization in Electronic Structure Calculations
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  193. Blue-Shifted Hydrogen Bonds with Proton-Donors Incapable of Rehybridization
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  194. 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
  195. On the Physical Origin of Blue-Shifted Hydrogen Bonds
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    J. Am. Chem. Soc.2002, 124, 9639
  196. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics
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  197. Pi-Type and Sigma-Type Cation-Pi Complexes of Atomic Cations
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  198. Counterion Effects on the Cation-Pi Interaction between Alkaline Earth Cations and Benzene
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  199. Substituent Effects on the Blue-Shifting Hydrogen Bonds between X-C⋅⋅⋅C-CF2-H and Water
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  200. Steric Effect Is an Additional Possible Cause of Blue-Shifting Hydrogen Bonds
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  201. Effects of Hydrogen Bonding to Amines on the Phenol/Phenoxyl Radical Oxidation
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  202. Radical Stabilization Energies of Substituted XNH⋅ Radicals
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  204. Glyoxal Photodissociation. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → H2 + 2CO
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  205. Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → CO + H2CO
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  208. A Theoretical Study on the Inclusion Complexation of Cyclodextrins with Radical Cations and Anions
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  209. A Quantum-Chemical Study on the Molecular Recognition of Beta-Cyclodextrin with Ground and Excited Xanthones
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  211. A Theoretical Study on the Structure and Properties of Phenothiazine Derivatives and Their Radical Cations
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  212. 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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  213. Orientation Conversion in the Complexation of Alpha-Cyclodextrin with 4-Fluorophenol: A PM3 Quantum Chemical Study
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