2014

  1. S. A. Fischer, D. B. Lingerfelt, J. W. May, X. Li, “Non-adiabatic Molecular Dynamics Investigation of Photoionization State Formation and Lifetime in Mn2+-Doped ZnO Quantum Dots,” Phys. Chem. Chem. Phys., 2014, 16, 17507.
  2. F. Ding, E. Guidez, C. Aikens, X. Li, “Quantum Coherent Plasmon in Silver Nanowires: A Real-time TDDFT Study,” J. Chem. Phys., 2014, 140, 244705.
  3. J. W. May, J. Ma, E. Badaeva, X. Li, “Tunable Mid-Gap Excitations in Co2+-doped ZnO Quantum Dots: Effect of Excited State Structural Relaxation,” J. Phys. Chem. C 2014, 118, 13152.
  4. P. J. Lestrange, B. Peng, F. Ding, G. W. Trucks, M. J. Frisch, X. Li, “Density of States Guided Møller-Plesset Perturbation Theory,” J. Chem. Theory Comput., 2014, 10, 1910.
  5. B. Peng, J. W. May, D. R. Gamelin, X. Li, “Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots,” J. Phys. Chem. C, 2014, 118, 7630.
  6. L. R. Bradshaw, J. W. May, J. L. Dempsey, X. Li, D. R. Gamelin, “Ferromagnetic excited-state Mn2+ dimers in Zn1-xMnxSe quantum dots observed by time-resolved magnetophotoluminescence,” Phys. Rev. B, 2014, 89, 115312.
  7. M. Gliboff, D. Sulas, D. Nordlund, D. W. deQuilettes, P. D. Nguyen, G. T. Seidler, X. Li, D. S. Ginger, “Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy,” J. Phys. Chem. C, 2014, 118, 5570-5578.
  8. D. B. Lingerfelt, S. A. Fischer, J. W. May, X. Li, “Dynamical Investigations of Inhomogenous Vibrational Broadening in Diluted Magnetic Semiconductor Nanocrystals,” J. Phys. Chem. C, 2014, 118, 3266-3273.
  9. J. J. Goings, F. Ding, X. Li, “Self-Consistent Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors,” Adv. Quantum Chem., 2014, 68, 77-86.
  10. 2013

  11. B. Peng, B. E. Van Kuiken, F. Ding, X. Li, “A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes,” J. Chem. Theory Comput., 2013, 9, 3933.
  12. C.-Z. Li, C.-C. Chueh, F. Ding, H.-L. Yip, P.-W. Liang, X. Li, A. K.-Y. Jen, “Doping of Fullerenes via Anion-Induced Electron Transfer and Its Implication for Surfactant Facilitated High Performance Polymer Solar Cells,” Adv. Mater., 2013, 25, 4425.
  13. C. T. Chapman, W. Liang, X. Li, “Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative,” J. Phys. Chem. A, 2013, 117, 2687.
  14. C.-Z. Li, C.-C. Chueh, H.-L. Yip, F. Ding, X. Li, A. K.-Y. Jen, “Solution-Processable Highly Conducting Fullerenes,” Adv. Mater., 2013, 25, 2457.
  15. F. Ding, B. E. Van Kuiken, B. E. Eichinger, X. Li, “An Efficient Method for Calculating Dynamical Hyperpolarizabilities using Real-time Time-dependent Density Functional Theory,” J. Chem. Phys., 2013, 138, 064104.
  16. 2012

  17. H. P. Hratchian, X. Li, “Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel,” J. Chem. Theory Comput., 2012, 8, 4853.
  18. 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, “Polymer Triplet Energy Levels Need not Limit Photocurrent Collection in Organic Solar Cells,” J. Am. Chem. Soc., 2012, 134, 19661.
  19. Y.-X. Xu, C.-C. Chueh, H.-L. Yip, F.-Z. Ding, Y.-X. Li, C.-Z. Li, X. Li, W.-C. Chen, A. K.-Y. Jen, “Improved Charge Transport and Absorption Coefficient in Indacenodithieno[3,2-b]thiophene-based Ladder-Type Polymer Leading to Highly Efficient Polymer Solar Cells,” Adv. Mater., 2012, 24, 6356.
  20. P. Nguyen, F. Ding, S. A. Fischer, W. Liang, X. Li, “Solvated First-principles Excited State Charge Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation,” J. Phys. Chem. Lett., 2012, 3, 2898.
  21. J. W. May, J. D. Lehner, M. J. Frisch, X. Li, “Transition State Search using a Guided Direct Inversion in the Iterative Subspace Method,” J. Chem. Theory Comput., 2012, 8, 5175.
  22. F. Ding, C. T. Chapman, W. Liang, X. Li, “Mechanisms of Bridge-mediated Electron Transfer: A TDDFT Electronic Dynamics Study,” J. Chem. Phys., 2012, 137, 22A512.
  23. J. W. May, R. J. McMorris, X. Li, “Ferromagnetism in p-Type Manganese-Doped Zinc Oxide Quantum Dots,” J. Phys. Chem. Lett., 2012, 3, 1374.
  24. B. Peng, W. Liang, M. A. White, D. R. Gamelin, X. Li, “Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals,” J. Phys. Chem. C, 2012, 116, 11223.
  25. W. Liang, C. T. Chapman, F. Ding, X. Li, “Modeling Ultrafast Solvated Electronic Dynamics using Time-Dependent Density Functional Theory and Polarizable Continuum Model,” J. Phys. Chem. A, 2012, 116, 1884.
  26. C. L. Moss, W. Liang, X. Li, F. Tureček, “The Early Life of a Peptide Cation-Radical,” J. Am. Soc. Mass Spectrom., 2012, 23, 446.
  27. 2011

  28. R. Beaulac, Y. Feng, J. W. May, E. Badaeva, D. R. Gamelin, X. Li, “Orbital pathways for Mn2+-carrier sp-d exchange in diluted magnetic semiconductor quantum dots,” Phys. Rev. B, 2011, 84, 195324.
  29. F. Ding, W. Liang, C. T. Chapman, C. M. Isborn, X. Li, “On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham,” J. Chem. Phys., 2011, 135, 164101.
  30. S. A. Fischer, C. T. Chapman, X. Li, “Surface Hopping with Ehrenfest Excited Potential,” J. Chem. Phys., 2011, 135, 144102.
  31. W. Liang, S. A. Fischer, M. J. Frisch, X. Li, “Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states,” J. Chem. Theory Comput., 2011, 7, 3540.
  32. E. Badaeva, J. W. May, J. Ma, D. R. Gamelin, X. Li, “Characterization of Excited-state Magnetic Exchange in Mn2+-doped ZnO Quantum Dots using Time-Dependent Density Functional Theory,” J. Phys. Chem. C, 2011, 115, 20986.
  33. W. Liang, X. Li, L. R. Dalton, B. H. Robinson, B. E. Eichinger, “Solvents Level Dipole Moments,” J. Phys. Chem. B, 2011, 115, 12566.
  34. W. Liang, C. T. Chapman, X. Li, “Efficient First-Principles Electronic Dynamics,” J. Chem. Phys., 2011, 134, 184102.
  35. C. T. Chapman, W. Liang, X. Li, “Ultrafast Coherent Electron-hole Separation Dynamics in a Fullerene Derivative,” J. Phys. Chem. Lett., 2011, 2, 1189.
  36. D. H. Bale, B. E. Eichinger, W. Liang, X. Li, L. R. Dalton, B. H. Robinson, and P. J. Reid, “Dielectric Dependence of the First Molecular Hyperpolarizability for Electro-Optic Chromophores,” J. Phys. Chem. B, 2011, 115, 3505.
  37. C. T. Chapman, W. Liang, X. Li, “Open-system Electronic Dynamics and Thermalized Electronic Structure,” J. Chem. Phys., 2011, 134, 024118.
  38. 2010

  39. W. Liang, C. T. Chapman, M. J. Frisch, X. Li, “Geometry Optimization with Multilayer Methods Using Least-Squares Minimization,” J. Chem. Theory Comput., 2010, 6, 3352.
  40. J. Hung, W. Liang, J. Luo, Z. Shi, A. K.-Y. Jen, X. Li., “Rational Design using Dewar’s Rules for Enhancing the First Hyperpolarizability of Nonlinear Optical Chromophores,” J. Phys. Chem. C, 2010, 114, 22284.
  41. W. Liang, H. Wang, J. Hung, X. Li, M. J. Frisch “Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate,” J. Chem. Theory Comput., 2010, 6, 2034. (download input coordinates of test molecules)
  42. Z. Shi, W. Liang, J. Luo, S. Huang, B. Polishak, X. Li, T. Younkin, B. Block, A. Jen, “Tuning the Kinetics and Energetics of Diels-Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High Temperature Crosslinked Electro-Optic Polymers,” Chem. Mater., 2010, 22, 5601.
  43. W. Liang, C. M. Isborn, A Lindsay, X, Li, S. M. Smith, R. J. Levis, “Time-dependent Density Functional Theory Ehrenfest Dynamics Studies of Laser controlled Dissociation of NO+: Multiphoton Excitation and Laser Pulse Length,” J. Phys. Chem. A, 2010, 114, 6201.
  44. Y. Feng, E. Badaeva, D. R. Gamelin, and X. Li, “Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study,” J. Phys. Chem. Lett., 2010, 1, 1927.
  45. S. M. Smith, D. A. Romanov, X. Li, J. A. Sonk, H. B. Schlegel, R. J. Levis, “Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime,” J. Phys. Chem. A, 2010, 114, 2576.
  46. 2009

  47. W. Liang, C. M. Isborn, X. Li, “Obtaining Hartree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search,” J. Chem. Phys., 2009, 131, 204101.
  48. S. T. Ochsenbein, Y. F., K. M. Whitaker, E. Badaeva, W. K. Liu, X. Li, and D. R. Gamelin, “Charge-controlled magnetism in colloidal doped semiconductor nanocrystals,” Nature Nanotechnology, 2009, 4, 681.
  49. C. M. Isborn, X. Li, “Singlet-triplet Transitions in Real-time Time-dependent Hartree-Fock and Density Functional Theory,” J. Chem. Theory Comput., 2009, 5, 2415.
  50. C. L. Moss, C. M. Isborn, X. Li, “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,” Phys. Rev. A, 2009, 80, 024503.
  51. X. Li, C. L. Moss, W. Liang, Y. Feng, “Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization,” J. Chem. Phys., 2009, 130, 234115.
  52. W. Liang, C. M. Isborn, X. Li, “Laser controlled dissociation of C2H22+: Ehrenfest dynamics using time-dependent density functional theory,” J. Phys. Chem. A, 2009, 113, 3463.
  53. E. Badaeva, C. M. Isborn, Y. Feng, S. T. Ochsenbein, D. R. Gamelin, X. Li, “Theoretical Characterization of Electronic Transitions in Co2+- and Mn2+-Doped ZnO Nanocrystals,” J. Phys. Chem. C, 2009, 113, 8710.
  54. 2008

  55. C. M. Isborn X. Li, “Modeling the Doubly-Excited State with Time-Dependent Hartree-Fock and Density Functional Theories,” J. Chem. Phys., 2008, 129, 204107.
  56. C. M. Isborn, S. Kilina, X. Li, O. Prezhdo, “Generation of Multiple Excitations in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principle Calculations on Small PbSe and CdSe Clusters,” J. Phys. Chem. C, 2008, 112, 18291.
  57. C. L. Moss, X. Li, “First Order Simultaneous Optimization of Molecular Geometry and Electronic Wave Function,” J. Chem. Phys., 2008, 129, 114102. (download input coordinates of test molecules)
  58. 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, “Rational Enhancement of Second order Nonlinearity: Bis-(4-methoxyphenyl)-heteroaryl-amino Donor–Based Chromophores – Design, Synthesis and Electro-optic Activity,” J. Am. Chem. Soc., 2008, 130, 10565.
  59. E. Badaeva, Y. Feng, D. R. Gamelin, X. Li, “Investigation of pure and Co2+-doped ZnO quantum dot electronic structures using the density functional theory: choosing the right functional,” New J. Phys., 2008, 10, 055013.
  60. 2007

  61. K. L. Wustholz, E. D. Bott, C. M. Isborn, X. Li, B. Kahr, P. J. Reid, “Dispersive Kinetics from Single-Molecules Oriented in Single Crystals of Potassium Acid,” J. Phys. Chem. C, 2007, 111, 9146.
  62. C. M. Isborn, X. Li, J. C. Tully, “TDDFT Ehrenfest Dynamics: Collisions between Atomic Oxygen and Graphite Clusters,” J. Chem. Phys., 2007, 126, 134307.
  63. X. Li, J. C. Tully, “Ab Initio Time Resolved Density Functional Theory for Lifetimes of Excited Adsorbate States at Metal Surfaces,” Chem. Phys. Lett., 2007, 439, 199.
  64. S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel, “A Numerical Simulation of Non-adiabatic Electron Excitation in the Strong-Field Regime: 3. Polyacene Neutrals and Cations,” J. Phys. Chem. A, 2007, 111, 6920.
  65. H. B. Schlegel, S. M. Smith, X. Li, “Electronic Optical Response of Molecules in Intense Fields: Comparison of TD-HF, TD-CIS and TD-CIS(D) Approaches,” J. Chem. Phys., 2007, 126, 244110.
  66. 2006

  67. X. Li, M. J. Frisch, “Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method,” J. Chem. Theory. Comput., 2006, 2, 835. (download input coordinates of test molecules)
  68. 2005

  69. S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel “A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime 2: Linear Polyene Cations,” J. Phys. Chem. A, 2005, 109, 10527.
  70. X. Li, J. C. Tully, H. B. Schlegel, M. J. Frisch, “Ab Initio Ehrenfest Dynamics,” J. Chem. Phys., 2005, 123, 084106.
  71. X. Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel, “A Time-Dependent Hartree-Fock Approach for Studying the Electronic Optical Response of Molecules in Intense Fields,” Phys. Chem. Chem. Phys., 2005, 7, 233.
  72. S. M. Smith, X. Li, A. N. Markevitch, D. A. Romanov, R. J. Levis, H. B. Schlegel, “A Numerical Simulation of Non-Adiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes,” J. Phys. Chem. A, 2005, 109, 5176.
  73. 1999-2004 (Publications prior to the University of Washington)

  74. J. Li, X. Li, S. Shaik, H. B. Schlegel, “Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O⋅+CH3Cl,” J. Phys. Chem. A, 2004, 108, 8526.
  75. X. Li, H. B. Schlegel, “Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation,” J. Phys. Chem. A, 2004, 108, 468.
  76. X. Li, J. M. Millam, G. E. Scuseria, M. J. Frisch, H. B. Schlegel, “Density Matrix Search Using Direct Inversion in the Iterative Subspace as a Linear Scaling Alternative to Diagonalization in Electronic Structure Calculations,” J. Chem. Phys., 2003, 119, 7651.
  77. X. Li, S. Anand, J. M. Millam, H. B. Schlegel, “An Ab Initio Direct Classical Trajectory Study of S-Tetrazine Photodissociation,” Phys. Chem. Chem. Phys., 2002, 4, 2554.
  78. X. Li, L. Liu, H. B. Schlegel, “On the Physical Origin of Blue-Shifted Hydrogen Bonds,” J. Am. Chem. Soc., 2002, 124, 9639.
  79. H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, M. J. Frisch, “Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics,” J. Chem. Phys., 2002, 117, 8694.
  80. Y. Feng, L. Liu, J. T. Wang, X. Li, Q. X. Guo, “Blue-Shifted Lithium Bonds,” Chem. Commun., 2004, 1, 88.
  81. Y. Feng, S. W. Zhao, L. Liu, J. T. Wang, X. Li, Q. X. Guo, “Blue-Shifted Dihydrogen Bonds,” J. Phys. Org. Chem., 2004, 17, 1099.
  82. S. M. Smith, A. N. Markevitch, D. A. Romanov, X. Li, R. J. Levis, H. B. Schlegel, “Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations,” J. Phys. Chem. A, 2004, 108, 11063.
  83. J. T. Wang, Y. Feng, L. Liu, X. Li, Q. X. Guo, “On the Correlation between the Blue Shift of Hydrogen Bonding and the Proton Donor-Proton Acceptor Distance,” Chinese J. Chem., 2004, 22, 642.
  84. J. T. Wang, Y. Feng, L. Liu, X. Li, Q. X. Guo, “Blue-Shifted Hydrogen Bonds with Proton-Donors Incapable of Rehybridization,” Chem. Lett., 2003, 32, 746.
  85. R. Chen, Y. H. Cheng, L. Liu, X. Li, Q. X. Guo, “Pi-Type and Sigma-Type Cation-Pi Complexes of Atomic Cations,” Res. Chem. Intermediat., 2002, 28, 41.
  86. Y. H. Cheng, L. Liu, Y. Fu, R. Chen, X. Li, Q. X. Guo, “Counterion Effects on the Cation-Pi Interaction between Alkaline Earth Cations and Benzene,” J. Phys. Chem. A, 2002, 106, 11215.
  87. J. M. Fan, K. C. Zhang, L. Liu, X. Li, Q. X. Guo, “Substituent Effects on the Blue-Shifting Hydrogen Bonds between X-C⋅⋅⋅C-CF2-H and Water,” Chinese J. Chem., 2002, 20, 247.
  88. Y. Fang, J. M. Fan, L. Liu, X. Li, Q. X. Guo, “Steric Effect Is an Additional Possible Cause of Blue-Shifting Hydrogen Bonds,” Chem. Lett., 2002, 31, 116.
  89. Y. Fang, L. Liu, Y. Feng, X. Li, Q. X. Guo, “Effects of Hydrogen Bonding to Amines on the Phenol/Phenoxyl Radical Oxidation,” J. Phys. Chem. A, 2002, 106, 4669.
  90. K. S. Song, Y. H. Cheng, Y. Fu, L. Liu, X. Li, Q. X. Guo, “Radical Stabilization Energies of Substituted XNH⋅ Radicals,” J. Phys. Chem. A, 2002, 106, 6651.
  91. R. Cheng, K. C. Zhang, L. Liu, X. Li, Q. X. Guo, “Substituent Effects in X-C≡C-H⋅⋅⋅NH3 (or OH2, FH) Hydrogen Bonding,” Chem. Phys. Lett., 2001, 338, 61.
  92. X. Li, J. M. Millam, H. B. Schlegel, “Glyoxal Photodissociation. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → H2 + 2CO,” J. Chem. Phys., 2001, 114, 8897.
  93. X. Li, J. M. Millam, H. B. Schlegel, “Glyoxal Photodissociation. II. An Ab Initio Direct Classical Trajectory Study of C2H2O2 → CO + H2CO,” J. Chem. Phys., 2001, 115, 6907.
  94. X. Li, H. B. Schlegel, “Photodissociation of Glyoxal: Resolution of a Paradox,” J. Chem. Phys., 2001, 114, 8.
  95. L. Liu, K. S. Song, X. Li, Q. X. Guo, “Charge-Transfer Interaction: A Driving Force for Cyclodextrin Inclusion Complexation,” J. Incl. Phenom. Macro., 2001, 40, 35.
  96. T. W. Mu, L. Liu, X. Li, Q. X. Guo, “A Theoretical Study on the Inclusion Complexation of Cyclodextrins with Radical Cations and Anions,” J. Phys. Org. Chem., 2001, 14, 559.
  97. K. S. Song, C. R. Hou, L. Liu, X. Li, Q. X. Guo, “A Quantum-Chemical Study on the Molecular Recognition of Beta-Cyclodextrin with Ground and Excited Xanthones,” J. Photoch. Photobio. A, 2001, 139, 105.
  98. X. Li, L. Liu, T. W. Mu, Q. X. Guo, “A Systematic Quantum Chemistry Study on Cyclodextrins,” Monatsh. Chem., 2000, 131, 849.
  99. X. Li, L. Liu, T. W. Mu, Q. X. Guo, Y. C. Liu, “A Theoretical Study on the Structure and Properties of Phenothiazine Derivatives and Their Radical Cations,” Res. Chem. Intermediat., 2000, 26, 375.
  100. X. Li, J. M. Millam, H. B. Schlegel, “Ab Initio Molecular Dynamics Studies of the Photodissociation of Formaldehyde, H2CO → H2 + CO: Direct Classical Trajectory Calculations by MP2 and Density Functional Theory,” J. Chem. Phys., 2000, 113, 10062.
  101. L. Liu, X. Li, Q. X. Guo, “Orientation Conversion in the Complexation of Alpha-Cyclodextrin with 4-Fluorophenol: A PM3 Quantum Chemical Study,” J. Mol. Struct.-Therochem., 2000, 530, 31.
  102. L. Liu, X. Li, T. W. Mu, Q. X. Guo, Y. C. Liu, “Interplay between Molecular Recognition and Redox Properties: A Theoretical Study of the Inclusion Complexation of Beta-Cyclodextrin with Phenothiazine and Its Radical Cation,” J. Incl. Phenom. Macro., 2000, 38, 199.
  103. L. Liu, X. Li, K. S. Song, Q. X. Guo, “PM3 Studies on the Complexation of Alpha-Cyclodextrin with Benzaldehyde and Acetophenone,” J. Mol. Struct.-Therochem., 2000, 531, 127.
  104. K. S. Song, L. Liu, C. R. Hou, X. Li, Q. X. Guo, “Molecular Orbital and DFT Studies of the Alimemazine Radical Cation,” Res. Chem. Intermediat., 2000, 26, 739.
  105. X. Li, L. Liu, Q. X. Guo, S. D. Chu, Y. C. Liu, “PM3 Molecular Orbital Calculations on the Complexation of Alpha-Cyclodextrin with Acetophenone,” Chem. Phys. Lett., 1999, 307, 117.
  106. L. Liu, X. Li, Q. X. Guo, Y. C. Liu, “Hartree-Fock and Density Functional Theory Studies on the Molecular Recognition of the Cyclodextrin,” Chinese Chem. Lett., 1999, 10, 1053.