Xiaosong Li - Publications

Affiliations: 
2005- University of Washington, Seattle, Seattle, WA 
Area:
Theoretical Chemistry
Website:
http://depts.washington.edu/chem/people/faculty/li.html

145 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Sharma P, Jenkins AJ, Scalmani G, Frisch MJ, Truhlar DG, Gagliardi L, Li X. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35384665 DOI: 10.1021/acs.jctc.2c00062  0.716
2022 Wildman A, Tao Z, Zhao L, Hammes-Schiffer S, Li X. Solvated Nuclear-Electronic Orbital Structure and Dynamics. Journal of Chemical Theory and Computation. PMID 35179376 DOI: 10.1021/acs.jctc.1c01285  0.594
2021 Lachowicz A, Perez EH, Shuman NS, Ard SG, Viggiano AA, Armentrout PB, Goings JJ, Sharma P, Li X, Johnson MA. Determination of the SmO bond energy by threshold photodissociation of the cryogenically cooled ion. The Journal of Chemical Physics. 155: 174303. PMID 34742201 DOI: 10.1063/5.0068734  0.575
2021 Zhao L, Wildman A, Pavošević F, Tully JC, Hammes-Schiffer S, Li X. Correction to "Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics". The Journal of Physical Chemistry Letters. 4483. PMID 33956456 DOI: 10.1021/acs.jpclett.1c01444  0.672
2021 Zhao L, Wildman A, Pavošević F, Tully JC, Hammes-Schiffer S, Li X. Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 3497-3502. PMID 33792317 DOI: 10.1021/acs.jpclett.1c00564  0.676
2020 Grofe A, Zhao R, Wildman A, Stetina TF, Li X, Bao P, Gao J. Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. Journal of Chemical Theory and Computation. PMID 33356213 DOI: 10.1021/acs.jctc.0c01049  0.321
2020 Zhao L, Wildman A, Tao Z, Schneider P, Hammes-Schiffer S, Li X. Nuclear-electronic orbital Ehrenfest dynamics. The Journal of Chemical Physics. 153: 224111. PMID 33317298 DOI: 10.1063/5.0031019  0.544
2020 Kasper JM, Jenkins AJ, Sun S, Li X. Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems. The Journal of Chemical Physics. 153: 090903. PMID 32891097 DOI: 10.1063/5.0015279  0.441
2020 Li X, Govind N, Isborn C, DePrince AE, Lopata K. Real-Time Time-Dependent Electronic Structure Theory. Chemical Reviews. PMID 32813506 DOI: 10.1021/Acs.Chemrev.0C00223  0.707
2020 Pavosevic F, Tao Z, Culpitt T, Zhao L, Li X, Hammes-Schiffer S. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations. The Journal of Physical Chemistry Letters. PMID 32658486 DOI: 10.1021/Acs.Jpclett.0C01891  0.604
2020 Hu H, Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. Relativistic Two-Component Multi-Reference Configuration Interaction Method with Tunable Correlation Space. Journal of Chemical Theory and Computation. PMID 32275418 DOI: 10.1021/Acs.Jctc.9B01290  0.379
2020 Zhao L, Tao Z, Pavosevic F, Wildman A, Hammes-Schiffer S, Li X. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation. The Journal of Physical Chemistry Letters. PMID 32251589 DOI: 10.1021/Acs.Jpclett.0C00701  0.633
2020 Kasper JM, Li X. Natural transition orbitals for complex two-component excited state calculations. Journal of Computational Chemistry. PMID 32220083 DOI: 10.1002/Jcc.26196  0.392
2020 Zhang X, Hoelzel CA, Hu H, Wolstenholme CH, Karim BA, Munson KT, Jung KH, Liu Y, Yennawar HP, Asbury JB, Li X. A facile strategy to enhance donor-acceptor molecules using solvent-excluding substituents. Angewandte Chemie (International Ed. in English). PMID 31922642 DOI: 10.1002/Anie.201915744  0.312
2020 Kasper JM, Gamelin DR, Li X. Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals. The Journal of Chemical Physics. 152: 014308. PMID 31914748 DOI: 10.1063/1.5128355  0.389
2019 Singh V, Zoric MR, Hargenrader GN, Valentine AJS, Zivojinovic O, Milic DR, Li X, Glusac KD. Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies. The Journal of Physical Chemistry Letters. 210-216. PMID 31842548 DOI: 10.1021/Acs.Jpclett.9B03384  0.369
2019 Xie K, Li X, Cao T. Theory and Ab Initio Calculation of Optically Excited States-Recent Advances in 2D Materials. Advanced Materials (Deerfield Beach, Fla.). e1904306. PMID 31808581 DOI: 10.1002/Adma.201904306  0.391
2019 Koulias LN, Williams-Young DB, Nascimento DR, DePrince AE, Li X. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster. Journal of Chemical Theory and Computation. PMID 31618584 DOI: 10.1021/Acs.Jctc.9B00729  0.764
2019 Sun S, Beck R, Williams-Young D, Li X. Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals. Journal of Chemical Theory and Computation. PMID 31577442 DOI: 10.1021/Acs.Jctc.9B00632  0.785
2019 Valentine AJS, Radler JJ, Mills A, Kim P, Castellano FN, Chen LX, Li X. Resolving the ultrafast intersystem crossing in a bimetallic platinum complex. The Journal of Chemical Physics. 151: 114303. PMID 31542032 DOI: 10.1063/1.5115169  0.404
2019 Stetina TF, Kasper JM, Li X. Modeling L-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory. The Journal of Chemical Physics. 150: 234103. PMID 31228914 DOI: 10.1063/1.5091807  0.343
2019 Hoyer CE, Williams-Young DB, Huang C, Li X. Embedding non-collinear two-component electronic structure in a collinear quantum environment. The Journal of Chemical Physics. 150: 174114. PMID 31067887 DOI: 10.1063/1.5092628  0.772
2019 Jenkins AJ, Liu H, Kasper JM, Frisch MJ, Li X. A Variational Relativistic Two-Component Complete Active Space Self-Consistent Field Method. Journal of Chemical Theory and Computation. PMID 31018093 DOI: 10.1021/Acs.Jctc.9B00011  0.392
2019 Sun S, Williams-Young D, Li X. An Ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Non-Perturbative Treatment of Magnetic Field. Journal of Chemical Theory and Computation. PMID 30933558 DOI: 10.1021/Acs.Jctc.9B00095  0.754
2019 Leger J, Friedfeld MR, Beck RA, Gaynor JD, Petrone A, Li X, Cossairt BM, Khalil M. Carboxylate Anchors Act as Exciton Reporters in 1.3 nm Indium Phosphide Nanoclusters. The Journal of Physical Chemistry Letters. PMID 30925052 DOI: 10.1021/Acs.Jpclett.9B00602  0.344
2019 Liu H, Jenkins AJ, Wildman A, Frisch MJ, Lipparini F, Mennucci B, Li X. Time-dependent Complete Active Space Embedded in Polarizable Force Field. Journal of Chemical Theory and Computation. PMID 30689381 DOI: 10.1021/Acs.Jctc.8B01152  0.47
2019 Williams‐Young DB, Petrone A, Sun S, Stetina TF, Lestrange P, Hoyer CE, Nascimento DR, Koulias L, Wildman A, Kasper J, Goings JJ, Ding F, DePrince AE, Valeev EF, Li X. The Chronus Quantum software package Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1436  0.415
2018 Wildman A, Donati G, Lipparini F, Mennucci B, Li X. Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model. Journal of Chemical Theory and Computation. PMID 30512961 DOI: 10.1021/Acs.Jctc.8B00836  0.397
2018 Sun S, Williams-Young DB, Stetina TF, Li X. Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions. Journal of Chemical Theory and Computation. PMID 30485745 DOI: 10.1021/Acs.Jctc.8B01140  0.75
2018 Ziffer ME, Jo SB, Zhong H, Ye L, Liu H, Lin F, Zhang J, Li X, Ade HW, Jen AK, Ginger DS. Long-lived, Non-Geminate, Radiative Recombination of Photogenerated Charges in a Polymer:Small-Molecule Acceptor Photovoltaic Blend. Journal of the American Chemical Society. PMID 30008210 DOI: 10.1021/Jacs.8B05834  0.338
2018 Egidi F, Fusè M, Baiardi A, Bloino J, Li X, Barone V. Computational simulation of vibrationally resolved spectra for spin-forbidden transitions. Chirality. PMID 29727500 DOI: 10.1002/Chir.22864  0.408
2018 Brozek CK, Zhou D, Liu H, Li X, Kittilstved KR, Gamelin DR. Soluble Supercapacitors: Large and Reversible Charge Storage in Colloidal Iron-Doped ZnO Nanocrystals. Nano Letters. PMID 29693400 DOI: 10.1021/Acs.Nanolett.8B01264  0.353
2018 Radler JJ, Lingerfelt DB, Castellano FN, Chen LX, Li X. Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex. The Journal of Physical Chemistry. A. PMID 29652504 DOI: 10.1021/Acs.Jpca.8B01352  0.449
2018 Kasper JM, Lestrange PJ, Stetina TF, Li X. Modeling L-edge XAS with Real-time Exact Two-Component Relativistic Time-dependent Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29561613 DOI: 10.1021/Acs.Jctc.7B01279  0.439
2018 Kasper JM, Williams-Young DB, Vecharynski E, Yang C, Li X. A Well-Tempered Hybrid Method for Solving Challenging TDDFT Systems. Journal of Chemical Theory and Computation. PMID 29547271 DOI: 10.1021/Acs.Jctc.8B00141  0.76
2018 Nguyen D, Goings JJ, Nguyen HA, Lyding J, Li X, Gruebele M. Orientation-dependent imaging of electronically excited quantum dots. The Journal of Chemical Physics. 148: 064701. PMID 29448801 DOI: 10.1063/1.5012784  0.44
2018 Lestrange PJ, Williams-Young DB, Jimenez-Hoyos CA, Li X. An Efficient Implementation of Variation After Projection Generalized Hartree-Fock. Journal of Chemical Theory and Computation. PMID 29298389 DOI: 10.1021/Acs.Jctc.7B00832  0.736
2018 Petrone A, Williams-Young DB, Sun S, Stetina TF, Li X. An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables European Physical Journal B. 91: 169. DOI: 10.1140/Epjb/E2018-90170-1  0.762
2018 Birkhold ST, Precht JT, Liu H, Giridharagopal R, Eperon GE, Schmidt-Mende L, Li X, Ginger DS. Interplay of Mobile Ions and Injected Carriers Creates Recombination Centers in Metal Halide Perovskites under Bias Acs Energy Letters. 3: 1279-1286. DOI: 10.1021/Acsenergylett.8B00505  0.343
2018 Goings JJ, Lestrange PJ, Li X. Real‐time time‐dependent electronic structure theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 8. DOI: 10.1002/Wcms.1341  0.443
2018 Goings JJ, Egidi F, Li X. Current development of noncollinear electronic structure theory International Journal of Quantum Chemistry. 118. DOI: 10.1002/Qua.25398  0.401
2017 Donati G, Wildman A, Caprasecca S, Lingerfelt DB, Lipparini F, Mennucci B, Li X. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. The Journal of Physical Chemistry Letters. 5283-5289. PMID 28994290 DOI: 10.1021/Acs.Jpclett.7B02320  0.411
2017 Van Beeumen R, Williams-Young DB, Kasper JM, Yang C, Ng EG, Li X. A Model Order Reduction Algorithm for Estimating the Absorption Spectrum. Journal of Chemical Theory and Computation. PMID 28862869 DOI: 10.1021/Acs.Jctc.7B00402  0.76
2017 Egidi F, Sun S, Goings JJ, Scalmani G, Frisch MJ, Li X. Two-Component Non-Collinear Time-Dependent Spin Density Functional Theory for the Excited States Calculations. Journal of Chemical Theory and Computation. PMID 28481542 DOI: 10.1021/Acs.Jctc.7B00104  0.39
2017 Petrone A, Williams-Young DB, Lingerfelt DB, Li X. Ab Initio Excited State Transient Raman Analysis. The Journal of Physical Chemistry. A. PMID 28467699 DOI: 10.1021/Acs.Jpca.7B02905  0.785
2017 Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route. Journal of Chemical Theory and Computation. PMID 28453287 DOI: 10.1021/Acs.Jctc.7B00218  0.797
2017 Liu Y, Miao K, Dunham NP, Liu H, Fares M, Boal AK, Li X, Zhang X. The Cation-π Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification. Biochemistry. PMID 28221782 DOI: 10.1021/Acs.Biochem.7B00056  0.331
2017 Lingerfelt DB, Lestrange PJ, Radler JJ, Brown-Xu SE, Kim P, Castellano FN, Chen LX, Li X. Can Excited State Electronic Coherence be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers. The Journal of Physical Chemistry. A. PMID 28207256 DOI: 10.1021/Acs.Jpca.6B12099  0.421
2017 Liu H, Brozek CK, Sun S, Lingerfelt DB, Gamelin DR, Li X. A Hybrid Quantum-Classical Model of Electrostatics in Multiply Charged Quantum Dots The Journal of Physical Chemistry C. 121: 26086-26095. DOI: 10.1021/Acs.Jpcc.7B08224  0.415
2017 Lestrange PJ, Hoffmann MR, Li X. Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties Advances in Quantum Chemistry. 76: 295-313. DOI: 10.1016/Bs.Aiq.2017.06.003  0.39
2016 Goings JJ, Lingerfelt DB, Li X. Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics? The Journal of Physical Chemistry Letters. 7: 5193-5197. PMID 27973884 DOI: 10.1021/Acs.Jpclett.6B02424  0.424
2016 Petrone A, Lingerfelt DB, Williams-Young DB, Li X. Ab Initio Transient Vibrational Spectral Analysis. The Journal of Physical Chemistry Letters. 4501-4508. PMID 27788583 DOI: 10.1021/Acs.Jpclett.6B02292  0.788
2016 Williams-Young D, Goings JJ, Li X. Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator. Journal of Chemical Theory and Computation. PMID 27749071 DOI: 10.1021/Acs.Jctc.6B00693  0.774
2016 Chen LX, Shelby ML, Lestrange PJ, Jackson NE, Haldrup K, Mara MW, Stickrath AB, Zhu D, Lemke H, Chollet M, Hoffman BM, Li X. Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source. Faraday Discussions. PMID 27711898 DOI: 10.1039/C6Fd00083E  0.422
2016 Williams-Young D, Egidi F, Li X. Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. PMID 27668516 DOI: 10.1021/Acs.Jctc.6B00833  0.752
2016 Goings JJ, Kasper JM, Egidi F, Sun S, Li X. Real time propagation of the exact two component time-dependent density functional theory. The Journal of Chemical Physics. 145: 104107. PMID 27634251 DOI: 10.1063/1.4962422  0.39
2016 Donati G, Lingerfelt DB, Petrone A, Rega N, Li X. "Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics. The Journal of Physical Chemistry. A. PMID 27571540 DOI: 10.1021/Acs.Jpca.6B06419  0.427
2016 Egidi F, Goings JJ, Frisch MJ, Li X. A Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures. Journal of Chemical Theory and Computation. PMID 27387787 DOI: 10.1021/Acs.Jctc.6B00474  0.444
2016 Goings JJ, Li X. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra. The Journal of Chemical Physics. 144: 234102. PMID 27334149 DOI: 10.1063/1.4953668  0.452
2016 Shelby ML, Lestrange PJ, Jackson NE, Haldrup K, Mara MW, Stickrath AB, Zhu D, Lemke H, Chollet M, Hoffman BM, Li X, Chen LX. Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy. Journal of the American Chemical Society. PMID 27286410 DOI: 10.1021/Jacs.6B02176  0.44
2016 Lingerfelt DB, Williams-Young DB, Petrone A, Li X. Direct Ab Initio (Meta-)Surface-Hopping Dynamics. Journal of Chemical Theory and Computation. PMID 26855086 DOI: 10.1021/Acs.Jctc.5B00697  0.785
2016 Gary DC, Flowers SE, Kaminsky W, Petrone A, Li X, Cossairt BM. Single Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster. Journal of the American Chemical Society. PMID 26784649 DOI: 10.1021/Jacs.5B13214  0.328
2016 Petrone A, Goings JJ, Li X. Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies Physical Review B. 94: 165402. DOI: 10.1103/Physrevb.94.165402  0.419
2016 Nelson HD, Li X, Gamelin DR. Computational Studies of the Electronic Structures of Copper-Doped CdSe Nanocrystals: Oxidation States, Jahn-Teller Distortions, Vibronic Bandshapes, and Singlet-Triplet Splittings Journal of Physical Chemistry C. 120: 5714-5723. DOI: 10.1021/Acs.Jpcc.5B11319  0.425
2015 Peng B, Lestrange PJ, Goings JJ, Caricato M, Li X. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy. Journal of Chemical Theory and Computation. 11: 4146-4153. PMID 26575909 DOI: 10.1021/Acs.Jctc.5B00459  0.384
2015 Lestrange PJ, Nguyen PD, Li X. Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements. Journal of Chemical Theory and Computation. 11: 2994-2999. PMID 26575736 DOI: 10.1021/Acs.Jctc.5B00169  0.353
2015 Nienhaus L, Goings JJ, Nguyen D, Wieghold S, Lyding JW, Li X, Gruebele M. Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory. Journal of the American Chemical Society. PMID 26518039 DOI: 10.1021/Jacs.5B09272  0.458
2015 Goings JJ, Ding F, Davidson ER, Li X. Approximate singly excited states from a two-component Hartree-Fock reference. The Journal of Chemical Physics. 143: 144106. PMID 26472362 DOI: 10.1063/1.4932540  0.4
2015 Ding F, Goings JJ, Liu H, Lingerfelt DB, Li X. Ab initio two-component Ehrenfest dynamics. The Journal of Chemical Physics. 143: 114105. PMID 26395685 DOI: 10.1063/1.4930985  0.39
2015 Goings JJ, Ding F, Frisch MJ, Li X. Stability of the complex generalized Hartree-Fock equations. The Journal of Chemical Physics. 142: 154109. PMID 25903868 DOI: 10.1063/1.4918561  0.337
2015 Ding F, Lingerfelt DB, Mennucci B, Li X. Time-dependent non-equilibrium dielectric response in QM/continuum approaches. The Journal of Chemical Physics. 142: 034120. PMID 25612702 DOI: 10.1063/1.4906083  0.473
2015 Li CZ, Liang PW, Sulas DB, Nguyen PD, Li X, Ginger DS, Schlenker CW, Jen AKY. Modulation of hybrid organic-perovskite photovoltaic performance by controlling the excited dynamics of fullerenes Materials Horizons. 2: 414-419. DOI: 10.1039/C5Mh00026B  0.342
2014 Lestrange PJ, Peng B, Ding F, Trucks GW, Frisch MJ, Li X. Density of States Guided Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 10: 1910-4. PMID 26580520 DOI: 10.1021/Ct400765A  0.376
2014 Ding F, Goings JJ, Frisch MJ, Li X. Ab initio non-relativistic spin dynamics. The Journal of Chemical Physics. 141: 214111. PMID 25481133 DOI: 10.1063/1.4902884  0.379
2014 Goings JJ, Caricato M, Frisch MJ, Li X. Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations. The Journal of Chemical Physics. 141: 164116. PMID 25362281 DOI: 10.1063/1.4898709  0.37
2014 Fischer SA, Lingerfelt DB, May JW, Li X. Non-adiabatic molecular dynamics investigation of photoionization state formation and lifetime in Mn²⁺-doped ZnO quantum dots. Physical Chemistry Chemical Physics : Pccp. 16: 17507-14. PMID 25019366 DOI: 10.1039/C4Cp01683A  0.749
2014 Ding F, Guidez EB, Aikens CM, Li X. Quantum coherent plasmon in silver nanowires: a real-time TDDFT study. The Journal of Chemical Physics. 140: 244705. PMID 24985666 DOI: 10.1063/1.4884388  0.455
2014 Bradshaw LR, May JW, Dempsey JL, Li X, Gamelin DR. Ferromagnetic excited-state Mn 2 + dimers in Zn 1 - X Mn x Se quantum dots observed by time-resolved magnetophotoluminescence Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.115312  0.587
2014 Goings JJ, Schimpf AM, May JW, Johns RW, Gamelin DR, Li X. Theoretical characterization of conduction-band electrons in photodoped and Aluminum-Doped Zinc Oxide (AZO) quantum dots Journal of Physical Chemistry C. 118: 26584-26590. DOI: 10.1021/Jp5090229  0.64
2014 May JW, Ma J, Badaeva E, Li X. Effect of excited-state structural relaxation on midgap excitations in Co2+-doped ZnO quantum dots Journal of Physical Chemistry C. 118: 13152-13156. DOI: 10.1021/Jp501360D  0.747
2014 Gliboff M, Sulas D, Nordlund D, Dequilettes DW, Nguyen PD, Seidler GT, Li X, Ginger DS. Direct measurement of acceptor group localization on donor-acceptor polymers using resonant auger spectroscopy Journal of Physical Chemistry C. 118: 5570-5578. DOI: 10.1021/Jp412150J  0.338
2014 Peng B, May JW, Gamelin DR, Li X. Effects of crystallographic and shape anisotropies on dopant-carrier exchange interactions in magnetic semiconductor quantum dots Journal of Physical Chemistry C. 118: 7630-7636. DOI: 10.1021/Jp411250C  0.612
2014 Lingerfelt DB, Fischer SA, May JW, Li X. Dynamical investigations of inhomogeneous vibrational broadening in diluted magnetic semiconductor nanocrystals Journal of Physical Chemistry C. 118: 3266-3273. DOI: 10.1021/Jp408665Y  0.728
2013 Peng B, Van Kuiken BE, Ding F, Li X. A Guided Self-Consistent-Field Method for Excited-State Wave Function Optimization: Applications to Ligand-Field Transitions in Transition-Metal Complexes. Journal of Chemical Theory and Computation. 9: 3933-8. PMID 26592388 DOI: 10.1021/Ct400547N  0.414
2013 Li CZ, Chueh CC, Ding F, Yip HL, Liang PW, Li X, Jen AK. Doping of fullerenes via anion-induced electron transfer and its implication for surfactant facilitated high performance polymer solar cells. Advanced Materials (Deerfield Beach, Fla.). 25: 4425-30. PMID 23776132 DOI: 10.1002/Adma.201300580  0.3
2013 Chapman CT, Liang W, Li X. Solvent effects on intramolecular charge transfer dynamics in a fullerene derivative. The Journal of Physical Chemistry. A. 117: 2687-91. PMID 23488727 DOI: 10.1021/Jp312525J  0.789
2012 May JW, Lehner JD, Frisch MJ, Li X. Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method. Journal of Chemical Theory and Computation. 8: 5175-9. PMID 26593207 DOI: 10.1021/Ct300702V  0.574
2012 Hratchian HP, Li X. Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel. Journal of Chemical Theory and Computation. 8: 4853-5. PMID 26593179 DOI: 10.1021/Ct300950R  0.633
2012 May JW, McMorris RJ, Li X. Ferromagnetism in p-Type Manganese-Doped Zinc Oxide Quantum Dots. The Journal of Physical Chemistry Letters. 3: 1374-80. PMID 26286785 DOI: 10.1021/Jz300273K  0.587
2012 Ding F, Chapman CT, Liang W, Li X. Mechanisms of bridge-mediated electron transfer: a TDDFT electronic dynamics study. The Journal of Chemical Physics. 137: 22A512. PMID 23249049 DOI: 10.1063/1.4738959  0.792
2012 Liang W, Chapman CT, Ding F, Li X. Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model. The Journal of Physical Chemistry. A. 116: 1884-90. PMID 22277083 DOI: 10.1021/Jp2123899  0.809
2012 Moss CL, Liang W, Li X, Ture?ek F. The early life of a peptide cation-radical. Ground and excited-state trajectories of electron-based peptide dissociations during the first 330 femtoseconds. Journal of the American Society For Mass Spectrometry. 23: 446-59. PMID 22187160 DOI: 10.1007/S13361-011-0283-9  0.602
2012 Nguyen PD, Ding F, Fischer SA, Liang W, Li X. Solvated first-principles excited-state charge-transfer dynamics with time-dependent polarizable continuum model and solvent dielectric relaxation Journal of Physical Chemistry Letters. 3: 2898-2904. DOI: 10.1021/Jz301042F  0.73
2012 Peng B, Liang W, White MA, Gamelin DR, Li X. Theoretical evaluation of spin-dependent auger de-excitation in Mn 2+-doped semiconductor nanocrystals Journal of Physical Chemistry C. 116: 11223-11231. DOI: 10.1021/Jp2118828  0.582
2012 Hratchian HP, Li X. Thirty Years of geometry optimization in quantum chemistry and beyond: A tribute to berny Schlegel Journal of Chemical Theory and Computation. 8: 4853-4855. DOI: 10.1021/ct300950r  0.603
2011 Liang W, Fischer SA, Frisch MJ, Li X. Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States. Journal of Chemical Theory and Computation. 7: 3540-7. PMID 26598252 DOI: 10.1021/Ct200485X  0.707
2011 Chapman CT, Liang W, Li X. Ultrafast Coherent Electron-Hole Separation Dynamics in a Fullerene Derivative. The Journal of Physical Chemistry Letters. 2: 1189-92. PMID 26295324 DOI: 10.1021/Jz200339Y  0.808
2011 Ding F, Liang W, Chapman CT, Isborn CM, Li X. On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham. The Journal of Chemical Physics. 135: 164101. PMID 22047222 DOI: 10.1063/1.3655675  0.813
2011 Fischer SA, Chapman CT, Li X. Surface hopping with Ehrenfest excited potential. The Journal of Chemical Physics. 135: 144102. PMID 22010693 DOI: 10.1063/1.3646920  0.805
2011 Liang W, Li X, Dalton LR, Robinson BH, Eichinger BE. Solvents level dipole moments. The Journal of Physical Chemistry. B. 115: 12566-70. PMID 21923185 DOI: 10.1021/Jp2069896  0.531
2011 Liang W, Chapman CT, Li X. Efficient first-principles electronic dynamics. The Journal of Chemical Physics. 134: 184102. PMID 21568492 DOI: 10.1063/1.3589144  0.795
2011 Bale DH, Eichinger BE, Liang W, Li X, Dalton LR, Robinson BH, Reid PJ. Dielectric dependence of the first molecular hyperpolarizability for electro-optic chromophores. The Journal of Physical Chemistry. B. 115: 3505-13. PMID 21410147 DOI: 10.1021/Jp109870Y  0.511
2011 Chapman CT, Liang W, Li X. Open-system electronic dynamics and thermalized electronic structure. The Journal of Chemical Physics. 134: 024118. PMID 21241091 DOI: 10.1063/1.3526027  0.804
2011 Beaulac R, Feng Y, May JW, Badaeva E, Gamelin DR, Li X. Orbital pathways for Mn2+-carrier sp-d exchange in diluted magnetic semiconductor quantum dots Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.195324  0.687
2011 Badaeva E, May JW, Ma J, Gamelin DR, Li X. Characterization of excited-state magnetic exchange in Mn 2+-doped ZnO quantum dots using time-dependent density functional theory Journal of Physical Chemistry C. 115: 20986-20991. DOI: 10.1021/Jp206622E  0.749
2010 Liang W, Chapman CT, Frisch MJ, Li X. Geometry Optimization with Multilayer Methods Using Least-Squares Minimization. Journal of Chemical Theory and Computation. 6: 3352-7. PMID 26617089 DOI: 10.1021/Ct100453X  0.752
2010 Liang W, Wang H, Hung J, Li X, Frisch MJ. Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate. Journal of Chemical Theory and Computation. 6: 2034-9. PMID 26615932 DOI: 10.1021/Ct100214X  0.489
2010 Liang W, Isborn CM, Lindsay A, Li X, Smith SM, Levis RJ. Time-dependent density functional theory calculations of Ehrenfest dynamics of laser controlled dissociation of NO+: pulse length and sequential multiple single-photon processes. The Journal of Physical Chemistry. A. 114: 6201-6. PMID 20450207 DOI: 10.1021/Jp102013B  0.718
2010 Smith SM, Romanov DA, Li X, Sonk JA, Schlegel HB, Levis RJ. Numerical bound state electron dynamics of carbon dioxide in the strong-field regime. The Journal of Physical Chemistry. A. 114: 2576-87. PMID 20113001 DOI: 10.1021/Jp904549D  0.803
2010 Feng Y, Badaeva E, Gamelin DR, Li X. Excited-state double exchange in manganese-doped ZnO quantum dots: A time-dependent density-functional study Journal of Physical Chemistry Letters. 1: 1927-1931. DOI: 10.1021/Jz100402Q  0.668
2010 Hung J, Liang W, Luo J, Shi Z, Jen AKY, Li X. Rational design using Dewar's rules for enhancing the first hyperpolarizability of nonlinear optical chromophores Journal of Physical Chemistry C. 114: 22284-22288. DOI: 10.1021/Jp107803Q  0.562
2010 Shi Z, Liang W, Luo J, Huang S, Polishak BM, Li X, Younkin TR, Block BA, Jen AKY. Tuning the kinetics and energetics of Diels-Alder cycloaddition reactions to improve poling efficiency and thermal stability of high-temperature cross-linked electro-optic polymers Chemistry of Materials. 22: 5601-5608. DOI: 10.1021/Cm101815B  0.472
2009 Isborn CM, Li X. Singlet-Triplet Transitions in Real-Time Time-Dependent Hartree-Fock/Density Functional Theory. Journal of Chemical Theory and Computation. 5: 2415-9. PMID 26616622 DOI: 10.1021/Ct900264B  0.703
2009 Liang W, Isborn CM, Li X. Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search. The Journal of Chemical Physics. 131: 204101. PMID 19947669 DOI: 10.1063/1.3266564  0.77
2009 Ochsenbein ST, Feng Y, Whitaker KM, Badaeva E, Liu WK, Li X, Gamelin DR. Charge-controlled magnetism in colloidal doped semiconductor nanocrystals. Nature Nanotechnology. 4: 681-7. PMID 19809461 DOI: 10.1038/Nnano.2009.221  0.619
2009 Li X, Moss CL, Liang W, Feng Y. Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization. The Journal of Chemical Physics. 130: 234115. PMID 19548719 DOI: 10.1063/1.3155082  0.55
2009 Liang W, Isborn CM, Li X. Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory. The Journal of Physical Chemistry. A. 113: 3463-9. PMID 19354313 DOI: 10.1021/Jp811431U  0.723
2009 Moss CL, Isborn CM, Li X. Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states ofLi+near an aluminum cluster surface Physical Review A. 80. DOI: 10.1103/Physreva.80.024503  0.696
2009 Badaeva E, Isborn CM, Feng Y, Ochsenbein ST, Gamelin DR, Li X. Theoretical characterization of electronic transitions in Co 2+- and Mn 2+-doped zno nanocrystals Journal of Physical Chemistry C. 113: 8710-8717. DOI: 10.1021/Jp900392J  0.773
2008 Isborn CM, Li X. Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories. The Journal of Chemical Physics. 129: 204107. PMID 19045852 DOI: 10.1063/1.3020336  0.737
2008 Moss CL, Li X. First order simultaneous optimization of molecular geometry and electronic wave function. The Journal of Chemical Physics. 129: 114102. PMID 19044945 DOI: 10.1063/1.2977735  0.321
2008 Davies JA, Elangovan A, Sullivan PA, Olbricht BC, Bale DH, Ewy TR, Isborn CM, Eichinger BE, Robinson BH, Reid PJ, Li X, Dalton LR. Rational enhancement of second-order nonlinearity: bis-(4-methoxyphenyl)hetero-aryl-amino donor-based chromophores: design, synthesis, and electrooptic activity. Journal of the American Chemical Society. 130: 10565-75. PMID 18642806 DOI: 10.1021/Ja8007424  0.658
2008 Badaeva E, Feng Y, Gamelin DR, Li X. Investigation of pure and Co2+-doped ZnO quantum dot electronic structures using the density functional theory: Choosing the right functional New Journal of Physics. 10. DOI: 10.1088/1367-2630/10/5/055013  0.639
2008 Isborn CM, Kilina SV, Li X, Prezhdo OV. Generation of multiple excitons in PbSe and CdSe quantum dots by direct photoexcitation: First-principles calculations on small PbSe and CdSe clusters Journal of Physical Chemistry C. 112: 18291-18294. DOI: 10.1021/Jp807283J  0.732
2007 Smith SM, Li X, Markevitch A, Romanov D, Levis RJ, Schlegel HB. Numerical simulation of nonadiabatic electron excitation in the strong-field regime. 3. Polyacene neutrals and cations. The Journal of Physical Chemistry. A. 111: 6920-32. PMID 17625807 DOI: 10.1021/Jp070380B  0.573
2007 Schlegel HB, Smith SM, Li X. Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches. The Journal of Chemical Physics. 126: 244110. PMID 17614540 DOI: 10.1063/1.2743982  0.55
2007 Isborn CM, Li X, Tully JC. Time-dependent density functional theory Ehrenfest dynamics: collisions between atomic oxygen and graphite clusters. The Journal of Chemical Physics. 126: 134307. PMID 17430032 DOI: 10.1063/1.2713391  0.741
2007 Wustholz KL, Bott ED, Isborn CM, Li X, Kahr B, Reid PJ. Dispersive kinetics from single molecules oriented in single crystals of potassium acid phthalate Journal of Physical Chemistry C. 111: 9146-9156. DOI: 10.1021/Jp0713559  0.655
2007 Li X, Tully JC. Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces Chemical Physics Letters. 439: 199-203. DOI: 10.1016/J.Cplett.2007.03.041  0.625
2005 Li X, Smith SM, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB. A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields. Physical Chemistry Chemical Physics : Pccp. 7: 233-9. PMID 19785143 DOI: 10.1039/B415849K  0.585
2005 Smith SM, Li X, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB. Numerical simulation of nonadiabatic electron excitation in the strong field regime. 2. Linear polyene cations. The Journal of Physical Chemistry. A. 109: 10527-34. PMID 16834308 DOI: 10.1021/Jp053696X  0.605
2005 Smith SM, Li X, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB. A numerical simulation of nonadiabatic electron excitation in the strong field regime: Linear polyenes. The Journal of Physical Chemistry. A. 109: 5176-85. PMID 16833873 DOI: 10.1021/Jp050968N  0.589
2005 Li X, Tully JC, Schlegel HB, Frisch MJ. Ab initio Ehrenfest dynamics. The Journal of Chemical Physics. 123: 084106. PMID 16164281 DOI: 10.1063/1.2008258  0.694
2004 Smith SM, Markevitch AN, Romanov DA, Li X, Levis RJ, Schlegel HB. Static and dynamic polarizabilities of conjugated molecules and their cations Journal of Physical Chemistry A. 108: 11063-11072. DOI: 10.1021/Jp048864K  0.538
2004 Li J, Li X, Shaik S, Schlegel HB. Single transition state serves two mechanisms. Ab initio classical trajectory calculations of the substitution-electron transfer branching ratio in CH 2O .- + CH 3Cl Journal of Physical Chemistry A. 108: 8526-8532. DOI: 10.1021/Jp046827N  0.533
2004 Li X, Schlegel HB. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation Journal of Physical Chemistry A. 108: 468-472. DOI: 10.1021/Jp0365662  0.468
2003 Li X, Millam JM, Scuseria GE, Frisch MJ, Schlegel HB. Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations Journal of Chemical Physics. 119: 7651-7658. DOI: 10.1063/1.1607961  0.524
2002 Li X, Liu L, Schlegel HB. On the physical origin of blue-shifted hydrogen bonds. Journal of the American Chemical Society. 124: 9639-47. PMID 12167060 DOI: 10.1021/Ja020213J  0.473
2002 Schlegel HB, Iyengar SS, Li X, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics. 117: 8694-8704. DOI: 10.1063/1.1514582  0.568
2002 Li X, Anand S, Millam JM, Schlegel HB. An ab initio direct classical trajectory study of s-tetrazine photodissociation Physical Chemistry Chemical Physics. 4: 2554-2559. DOI: 10.1039/B111390A  0.674
2002 Song KS, Cheng YH, Fu Y, Liu L, Li XS, Guo QX. Radical stabilization energies of substituted XNH· radicals Journal of Physical Chemistry A. 106: 6651-6658. DOI: 10.1021/Jp020610G  0.308
2001 Li X, Millam JM, Schlegel HB. Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO Journal of Chemical Physics. 115: 6907-6912. DOI: 10.1063/1.1404141  0.511
2001 Li X, Schlegel HB. Photodissociation of glyoxal: Resolution of a paradox Journal of Chemical Physics. 114: 8-10. DOI: 10.1063/1.1336545  0.51
2001 Song K, Hou C, Liu L, Li X, Guo Q. A quantum-chemical study on the molecular recognition of β-cyclodextrin with ground and excited xanthones Journal of Photochemistry and Photobiology a: Chemistry. 139: 105-109. DOI: 10.1016/S1010-6030(01)00385-9  0.334
2000 Li X, Millam JM, Schlegel HB. Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory Journal of Chemical Physics. 113: 10062-10067. DOI: 10.1063/1.1323503  0.571
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