Publications of Weitao Yang

Books

  1. W. Yang, "Special issue: Symposium on density functional and applications (Part I of II)", Int. J. Quantum Chem., 1998, 69.
  2. R.G. Parr and W. Yang, "Density-Functional Theory of Atoms and Molecules", 1989, Oxford University Press, New York.

Papers Accepted

  1. San-Huang Ke, Harold Baranger and Weitao Yang, ""Molecular Conductance: Chemical Trends of Anchoring Groups"", J. Am. Chem. Soc., 2004.
  2. Aron Cohen, Qin Wu and Weitao Yang, ""Calculation of Nuclear Magnetic Resonance Sheilding Constants Using Potential Based Methods"", Chem. Phys. Lett., 2004.

Journal Articles

  1. S. K. Burger and W. Yang, "Sequential quadratic programming method for determining the minimum energy path", J. Chem. Phys., 2007, 127, 164107/1-164107/7.
  2. A. J. Cohen, P. Mori-Sanchez, and W. Yang, "Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection", J. Chem. Phys., 2007, 127(3), 034101-034101/03410114.
  3. A. J. Cohen, P. Mori-Sanchez, and W. Yang, "Development of exchange-correlation functionals with minimal many-electron self-interaction error", J. Chem. Phys., 2007, 126, 191109/1-191109/5.
  4. T. Heaton-Burgess, P. Ayers, and W. Yang, "Spin-potential functional formalism for current-carrying noncollinear magnetic systems", Physical Review Letters, 2007, 98, 36403.
  5. T. Heaton-Burgess, F. A. Bulat, and W. Yang, "Optimized effective potentials in finite basis sets", Phys. Rev. Lett., 2007, 98, 256401/1-256401/4.
  6. T. Hori, H. Takahashi, S. I. Furukawa, M. Nakano, and W. Yang, "Computational study on the relative acidity of acetic acid by the qm/mm method combined with the theory of energy representation", Journal of Physical Chemistry B, 2007(111), 581-588.
  7. H. Hu, Z. Lu, and W. Yang, "Fitting molecular electrostatic potentials from quantum mechanical calculations", Journal of Chemical Theory and Computation, 2007, 3, 1004-1013.
  8. H. Hu, Z. Y. Lu, and W. T. Yang, "Qm/mm minimum free-energy path: Methodology and application to triosephosphate isomerase", Journal of Chemical Theory and Computation, 2007, 3, 390-406.
  9. H. Hu, Z. Lu, M. Elstner, J. Hermans, and W. Yang, "Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state", Journal of Physical Chemistry A, 2007, 111, 5685-5691.
  10. S.-H. Ke, H. U. Baranger, and W. Yang, "Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations", Journal of Chemical Physics, 2007, 127, 144107/1-144107/6.
  11. S.-H. Ke, H. U. Baranger, and W. Yang, "Contact transparency of nanotube-molecule-nanotube junctions", Physical Review Letters, 2007, 99, 146802/1-146802/4.
  12. S.-H. Ke, H. U. Baranger, and W. Yang, "Role of the exchange-correlation potential in ab initio electron transport calculations", Journal of Chemical Physics, 2007, 126, 201102/1-201102/4.
  13. S. Keinan, X. Q. Hu, D. N. Beratan, and W. T. Yang, "Designing molecules with optimal properties using the linear combination of atomic potentials approach in an am1 semiempirical framework", Journal of Physical Chemistry A, 2007, 111, 176-181.
  14. R. Liu, S.-H. Ke, W. Yang, and H. U. Baranger, "Cobaltocene as a spin filter", Journal of Chemical Physics, 2007, 127, 141104/1-141104/4.
  15. W. Wang, J. Qiao, L. D. Wang, L. A. Duan, D. Q. Zhang, W. T. Yang, and Y. Qiu, "Synthesis, structures, and optical properties of cadmium iodide/phenethylamine hybrid materials with controlled structures and emissions", Inorganic Chemistry, 2007, 46, 10252-10260.
  16. F. A. Bulat, T. Heaton-Burgess, A. J. Cohen, and W. T. Yang, "Optimized effective potentials from electron densities in finite basis sets", Journal of Chemical Physics, 2007, 127, 174101.
  17. Dennis Ulmo, Hong Jiang, Weitao Yang and Harold Baranger, ""Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots"", Phys. Rev. B., Rapid Communication, 2005, 71, 201310/1-201310/4.
  18. San-Huang Ke, Harold Baranger and Weitao Yang, ""Contact Atomic Structure and Electron Transport Through Molecules"", J. Chem. Phys., 2005, 122, 114502/1-114502/7.
  19. Hong Jiang, Dennis Ulmo, Weitao Yang and Harold Baranger, ""Scrambling and Gate Effects in Realistic Quantum Dots"", Phys. Rev. B, 2005, 71, 085313/1-085313/6.
  20. Rui Liu, San-Huang Ke, Harold Baranger and Weitao Yang, ""Intermolecular Effect in Molecular Electronics"", J. Chem. Phys., 2005, 122, 044703/1-044703/4.
  21. San-Huang Ke, Harold Baranger and Weitao Yang, ""Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift"", Phys. Rev. B, 2005, 71, 113401/1-113401/4.
  22. Rui Liu, San-Huang Ke, Harold Baranger and Weitao Yang, "Organometallic spintronics: Dibobaltocene switch", Nano Lett. (Communication), 2005, 5, 1959-1962.
  23. Paula Mor-Sanchez, Qin Wu and Weitao Yang, "Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure", J. Chem. Phys., 2005, 123, 062204/1-062204/14.
  24. San-Huang Ke, Rui Liu, Harold U. Baranger and Weitao Yang, "Models of electrodes and contacts in molecular electronics", J. Chem. Phys., 2005, 123, 114701/1-114701/8.
  25. G. Andres Cisneros, Haiyan Liu, Zhenyu Lu and Weitao Yang, "Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain of replicas" methods", J. Chem. Phys., 2005, 122, 114502/1-114502/7.
  26. Qin Wu, Aron J. Cohen and Weitao Yang, "Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials", Mol. Phys., 2005, 103, 711-717.
  27. Felipe A. Bulat, Alejandro Toro-Labbe, Benoit Champagne, Bernard Kirtman and Weitao Yang, "Dft (hyper)polarizabilities of push-pull pi-conjugated systems, treatment of exact exchange and role correlation", J. Chem. Phys., 2005, 123, 014319/1-014319/7.
  28. Stephanie A. Getty, Chaiwat Engtrakul, Lixin Wang, Rui Liu, San-Huang Ke, Harold U. Baranger, Weitao Yang, Michal S. Fuhrer and Lawrence R. Sita, "Near-perfect conduction through a ferrocence-based molecular wire", Phys. Rev. B., 2005, 71, 241401 (R)/1-241401(R)/4.
  29. Hao Hu and Weitao Yang, "Dual-topology-dual-coordinate free energy simulation using qm/mm force field", J. Chem. Phys. Communication, 2005, 123, 041102/1-041102/4.
  30. Qin Wu, Aron J. Cohen and Weitao Yang, "Analytic energy gradients of the optimized effective potential method", J. Chem. Phys., 2005, 123(134111/1-134111/10).
  31. J. Sohn, J. Parks, P. Burham, G. Brown, K. Kristjansdottir, A. Safi, H. Edelsbrunner, W. Yang and J. Rudolph, "Experimental Validation of the Docking Orientation of Cdc25 with its Cdk2/CycA Protein Substrate", Biochemistry, 2005, 44, 16563-16573.
  32. W. Yang, P. Ayers and Q. Wu, ""Potential Functionals: Dual to Density Functionals and Solution to the v-representability problem"", Phys. Rev. Lett., 2004, 92, 146404-1-146404-4.
  33. Zhenyu Lu, Wieslaw Nowak, Gwangrog Lee, Piotr Marszalek and Wietao Yang, ""Elastic Properties of Single Amylose Chains in Water"", J. Am. Chem. Soc., 2004, 126, 9033-9041.
  34. Hiayan Liu, Zhenyu Lu, G. Andres Cisneros and Weitao Yang, ""Parallel Iterative Reaction Path Optimization in ab initio Quantum Mechanical/Molecular Mechanical Modeling of Enzyme Reaction"", J. Chem. Phys., 2004, 121, 697-706.
  35. Zhenyu Lu and Weitao Yang, ""Reaction Path Potential for Complex Systems Derived From ab initioqm/mm Calculations"", J. Chem. Phys., 2004, 121, 89-100.
  36. Mingliang Wang, Zhenyu Lu and Weitao Yang, ""Transmission Coefficient Calculation for Proton Transfer in Triosephosphate Isomerase on the Reaction Path Potential Generated from ab initio qm/mm Calculations"", J. Chem. Phys., 2004, 121, 101-107.
  37. Hong Jiang and Weitao Yang, ""Conjugate-gradient Optimization Method for Orbital-free Density Functional Calculations"", J. Chem. Phys., 2004, 121, 2030-2036.
  38. Gerardo Cisneros, Min Wang, Peter Silinski, Michael C. Fitzgerald and Weitao Yang, ""The Protein Backbone Makes Important Contributions to 4-oxalocrotonate tautomerase Enzyme Catalysis: Understanding from Theory and Experiment"", Biochemistry, 2004, 43, 6885-6889.
  39. Qin Wu, Paul W. Ayers, and Weitao Yang, "Density functional theory calculations with correct long range potentials", J. Chem. Phys., 2003, 119, 2978-2990.
  40. Qin Wu and Weitao Yang, "A direct optimization method for calculating density functionals and exchange correlation potentials from electron densities", J. Chem. Phys., 2003, 118(6), 2498-2509.
  41. Hong Jiang, Harold U Baranger, and Weitao Yang, "Spin and conductance-peak-spacing distributions in large quantum dots: A density functional theory study", Phys. Rev. Lett, 2003, 90(2), 02806-1-02806-4.
  42. G. Andres Cisneros, Haiyan Liu, Yinkai Zhang, and Weitao Yang, "Ab initio qm/mm study shows that there is no general acid in the reaction catalized by 4-oxalocrotonate tautomerase", J. Am. Chem. Soc., 2003, 125, 10384-10393.
  43. San-Huang Ke, Harold U. Baranger, and Weitao Yang, "Additional energies of fullerenes and carbon nanotubes as quantum dots: the role of symmetry", Phys. Rev. Lett., 2003, 91(11), 116803-1-116803-4.
  44. Jun ya Hasegawa, Mayumi Ishida, Hiroshi Nakatsuji, Zhenyu Lu, and Weitao Yang, "Energetics of the electron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center for Rhodopseudomonas Viridis: Theoretical study", J. Phys. Chem. B., 2003, 107, 838-847.
  45. Paula Mori-Sanchez, Qin Wu, and Weitao Yang, "Accurate polymer polarizabilities with exact exchange density functional theory", J. Chem. Phys., 2003, 119(21), 11001-11004.
  46. Qin Wu and Weitao Yang, "Algebraic equation and iterative optimization for the optimized effective potential in density functional theory", J. Theo Comp. Chem., 2003, 2(4), 627-638.
  47. Hong Jiang, Harold U Baranger, and Weitao Yang, "Density functional theory simulation of large quantum dots", Phys. Rev. B., 2003, 68, 165337-1-165337-9.
  48. Hong Jiang, Harold U Baranger, and Weitao Yang, "Desnity functional theory simulation of large quantum dots", Phys. Rev. B., 2003, 68, 165337-1-165337-9.
  49. Laurel A. Goj, Andrés Cisneros, Weitao Yang, and Ross A. Widenhoefer, "Dramatic effect of homoallylic substitution on the rate of palladiumcatalyzed diene cycloisomerization", Organometallic Chemistry, 2003, 687, 498-507.
  50. Qiang Xue and Weitao Yang, "Distributed electronic structure calculations with divide-and-conquer approach", Work-in-Progress Session of the PACT-02 Conference, Charlottesville, VA, September, 2002.
  51. Qin Wu and Weitao Yang, "An Empirical Correction to Density Functional Theory for van der Waals Interactions", J. Chem. Phys., 2002, 116, 515-524.
  52. Qin Wu and Weitao Yang, "An empirical correction to density functional theory for van der waals interactions", J. Chem. Phys., 2002, 116, 515-524.
  53. Weitao Yang and Qin Wu, "Direct method for optimized effective potentials in density functional theory", Phys. Rev. Lett., 2002, 89, 143002-1-143002-4.
  54. Mu-Hyun Baik, Joel S. Silverman, Ivana V. Yang, Patricia A. Ropp, Veronika A. Szalai, Weitao Yang, and H. Holden Thorp, "Using Density Functional Theory To Design DNA Base Analogues with Low Oxidation Potentials", The Journal of Physical Chemistry B, 2001, 105(27), 6437-6444.
  55. Haiyan Liu, Marcus Elstner, Efthimios Kaxiras, Thomas Frauenheim, Jan Hermans, and Weitao Yang, "Quantum mechanics simulation of protein dynamics on long timescale", PROTEINS: Structure, Function, and Genetics, 2001, 44, 484-489.
  56. Mu-Hyun Baik, Joel S. Silverman, Patricia A. Ropp, Ivana V. Yang, Veronika A. Szalai, Weitao Yang, and H. Holden Thorp, "Using density functional theory to design dna base analogues with low oxidation potentials", J. Phys. Chem. B., 2001, 105(27), 6437-6444.
  57. Shubin Liu, Jose M. Perez-Jorda and Weitao Yang, "Nonothorgonal Localized Molecular Orbitals in Electronic Structure Theory", J. Chem. Phys., 2000, 112, 1634--1644.
  58. Weitao Yang, Yingkai Zhang, and Paul Ayers, "Degenerate Ground States and Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory", Phys. Rev. Lett., 2000, 84, 5172--5175.
  59. Christer Enkvist, Yingkai Zhang, Weitao Yang, "Density Functional Study of A Weakly Hydrogen Bonded System: the Benzene-Ammonia Complex", The International Journal of Quantum Chemistry, 2000, 79, 325--329.
  60. Yingkai Zhang, Haiyan Liu and Weitao Yang, "Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface", J. Chem. Phys., 2000, 112, 3483--3492.
  61. Haiyan Liu ,Yingkai Zhang, and Weitao Yang, "How is the active-site of enolase organized to achieve overall efficiency in catalyzing a two step reaction", J. Am. Chem. Soc., 2000, 122, 6560.
  62. Yingkai Zhang and Weitao Yang, "Perspective on 'Density-Functional Theory for Fractional Particle Number:Derivative Discontinuities of the Energy' by J.P. Perdew, R.G. Parr, M. Levy and J.L. Balduz,Jr.", Theo. Chem. Account., 2000, 103, 346--348.
  63. Stephen B. Little, James R. Rabinowitz, Pan Wei, and Weitao Yang, "A comparison of calculated and experimental geometries of crowded polycyclic aromatic hydrocarbons and their metabolites", Polycyclic Aromatic Compounds, 2000, 14, 53-61.
  64. Haiyan Liu, Yingkai Zhang, and Weitao Yang, "How is the active-site of enolase organized to achieve overall efficiency in catalyzing a two step reaction", J. Am. Chem. Soc., 2000, 122, 6560-6570.
  65. James P. Lewis, Shubin Liu, Taisung Lee, and Weitao Yang, "A linear-scaling quantum mechanical investigation of cytidine deaminase", J. Comp. Phys., 1999, 151, 242-263 (invited article.).
  66. Yingkai Zhang, Taisung Lee, and Weitao Yang, "A psuedo-bond approach to combining quantum mechanical and molecular mechanical methods", J. Chem. Phys., 1999, 110, 46-54.
  67. Tai-Sung Lee and Weitao Yang, "A frozen density matrix approach for electronic structure calculations", Int. J. Quantum Chem., 1998, 69, 397-404.
  68. Tai-Sung Lee, James P. Lewis, and Weitao Yang, "Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach", Computational Materials Science, 1998, 12, 259-277 (invited article.).
  69. James P. Lewis, Jr., Charles W. Carter, Jan Hermans, Wei Pan, Tai-Sung Lee, and Weitao Yang, "Active species for the ground-state complex of cytidine deaminase: A linear-scaling quantum mechanical investigation", J. Am. Chem. Soc., 1998, 120, 5407-5410.
  70. Wei Pan, Tai-Sung Lee, and Weitao Yang, "A parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations", J. Comp. Chem., 1998, 19, 1101-1107.
  71. José M. Pérez-Jordá and Weitao Yang, "On the scaling of multiple methods for particle-particle interactions", Chem. Phys. Lett., 1998, 282, 71-78.
  72. Weitao Yang, "Generalized adiabatic connections in density functional theory", J. Chem. Phys., 1998, 109, 10107-10110.
  73. Weitao Yang, Mel Levy, and S. Trickey, "Symposium on density functional and applications (part 1 of ii) - introduction", Int. J. Quantum Chem., 1998, 69, 227.
  74. Darrin York, Taisung Lee, and Weitao Yang, "Quantum mechanical treatment of biological macro-molecules in solution using linear-scaling electronic structure methods", Phys. Rev. Lett., 1998, 80, 5011-5014.
  75. Yingkai Zhang and Weitao Yang, "A challenge for density functionals: Self-interaction error increases for systems with a nonintegar number of electrons", J. Chem. Phys., 1998, 109, 2604-2608.
  76. Yingkai Zhang and Weitao Yang, "Comment on 'generalized gradient approximation made simple'", Phys. Rev. Lett., 1998, 80, 890.
  77. Wei Pan, Tianhai Zhu, and Weitao Yang, "First-principles study of the structural and electronic properties of ethylene adsorption on si(100)-(2x1) surface", J. Chem. Phys., 1997, 107, 3981-3985.
  78. José M. Pérez-Jordá and Weitao Yang, "Fast evaluation of the coulomb energy for electron densities", J. Chem. Phys., 1997, 107, 1218-1226.
  79. Weitao Yang, "Absolute energy minimum princples for linear-scaling electronic structure calculations", Phys. Rev. B., 1997, 56, 9294-9297.
  80. Yingkai Zhang, Wei Pan, and Weitao Yang, "Describing van der waals interaction in diatomic molecules with generalized gradient approximations: the role of the exchange functional", J. Chem. Phys., 1997, 107, 7921-7925.
  81. Tianhai Zhu, Wei Pan, and Weitao Yang, "Divide-and-conquer calculations for clean surfaces and surface adsorption", Theo. Chem. Acc., 1997, 96, 2-6.
  82. Tai-Sung Lee, Darrin York, and Weitao Yang, "Linear-scaling semiemperical quantum calculations for macromolecules", J. Chem. Phys., 1996, 105, 2744-2750.
  83. Haihong Ni, Darrin York, Lee Bartolotti, Richard Wells, and Weitao Yang, "Density functional study of the geometries, stabilities and bond energies of iii-v(13-15) four-membered ring compounds", J. Am. Chem. Soc., 1996, 118, 5732-5736.
  84. José M. Pérez-Jordá and Weitao Yang, "A concise redefinition of the solid spherical harmonics and its use in fast multipole methods", J. Chem. Phys., 1996, 104(20), 8003-8006.
  85. Darrin York, Tai-Sung Lee, and Weitao Yang, "Quantum mechanical study of aqueous polarization effects on biological macromolecules", J. Am. Chem. Soc. Comm., 1996, 118, 10940-10941.
  86. Darrin York and Weitao Yang, "A chemical equalization method for molecular simulations", J. Chem. Phys., 1996, 104, 159-172.
  87. Darrin York, Tai-Sung Lee, and Weitao Yang, "Parameterization and efficient implementation of a solvent model for linear-scaling semiemperical quantum mechanical calculations of biological macro-molecules", Chem. Phys. Lett., 1996, 263, 297-304.
  88. Tianhai Zhu, Wei Pan, and Weitao Yang, "Structure of solid-state systems from embedded-cluster calculations: a divide-and-conquer approach", Phys. Rev. B., 1996, 53, 12713-12724.
  89. Taisung Lee, Darrin York, and Weitao Yang, "A new definition of atomic charges based on a variational principle for the electrostatic potential energy", J. Chem. Phys., 1995, 102, 7549-7556.
  90. Wei Pan and Weitao Yang, "Structure and stability of molybdenum carbide clusters (moc4)n(n = 1to4) and their anions", Phys. Rev. B., 1995, 51, 7224-7230.
  91. R.G. Parr and Weitao Yang, "Density-functional theory of the electronic structure of molecules", Ann. Rev. Phys. Chem., 1995, 46, 701-728.
  92. José M. Pérez-Jordá and Weitao Yang, "An algorithm for 3d numerical integration that scales linearly with the size of the molecule", Chem. Phys. Lett., 1995, 241, 469-476.
  93. José M. Pérez-Jordá and Weitao Yang, "A simple o(n log n) algorithm for the rapid evaluation of particle-particle interactions", Chem. Phys. Lett., 1995, 247, 484-490.
  94. Weitao Yang and Tai-Sung Lee, "A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules", J. Chem. Phys., 1995, 103, 5674-5678.
  95. Darrin M. York, Weitao Yang, Hsing Lee, Tom Darden, and Lee Pedersen, "Towards the accurate modeling of dna: the importance of long range electrostatistics", J. Am. Chem. Soc., 1995, 117, 5001-5002.
  96. Qingsheng Zhao and Weitao Yang, "Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules", J. Chem. Phys., 1995, 102, 9598-9603.
  97. Jian Ping Lu and Weitao Yang, "The shape of large single- and multiple-shell fullerenes", Phys. Rev. B., 1994, 49, 11421-11424.
  98. D. York and W. Yang, "The fast fourier poisson method for calculating ewald sums", J. Chem. Phys., 1994, 101(4), 3298-3300.
  99. Tianhai Zhu and Weitao Yang, "Structure of the ammonia dimer studied by density-functional theory", Int. J. Quantum Chem., 1994, 49, 613-623.
  100. R.J. Bemish, P.A. Block, L.G. Pedersen, Weitao Yang, and R.E. Miller, "The ar-c2h2 inter-molecular potential from high resolution spectroscopy and ab initio theory: A case for multi-center interactions", J. Chem. Phys., 1993, 99, 8593-8598.
  101. Chengteh Lee, George Fitzgerald, and Weitao Yang, "Nonlocal density functional calculations: Comparison of two implementation schemes", J. Chem. Phys., 1993, 98, 2971-2974.
  102. Darrin York, Jian Ping Lu, and Weitao Yang, "Density-functional calculations of the structure and stability of c240", Phys. Rev. B., 1993, 49, 8526-8528.
  103. Tianhai Zhu, Chengteh Lee, and Weitao Yang, "Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations", J. Chem. Phys., 1993, 98, 4814-4821 (Erratum: J. Chem. Phys. 99, 4329 (1993).).
  104. T. Daniel Crawford and Weitao Yang, "The hartley basis functions and transform: Alternatives to plane wares and fourier transform", Chem. Phys. Lett., 1992, 192, 45-48.
  105. Chengteh Lee and Weitao Lee, "The divide-functional approach: molecular internal rotation and density of states", J. Chem. Phys., 1992, 96, 2408-2411.
  106. Weitao Yang, "Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules", J. Mol. Struc./THEOCHEM, 1992, 255, 461-479 (Invited paper for the special issue on "Electron Density and Chemical Reactions".).
  107. Weitao Yang, "A local projection method for the linear combination of atomic orbital implementation of density-functional theory", J. Chem. Phys., 1991, 94, 1208.
  108. Weitao Yang, "Direct calculation of electron density in density-functional theory", Phys. Rev. Lett., 1991, 66, 1438-1441.
  109. Weitao Yang, "Direct calculation of electron density in density-functional theory: implementation for benzene and a tetrapeptide", Phys. Rev. A., 1991, 44, 7823-7826.
  110. Robert C. Morrison, Weitao Yang, Robert G. Parr, and Chengteh Lee, "Approximate density matrices and wigner distribution functions from density, kinetic energy density and idempotency constraints", Int. J. Quantum Chem., 1990, 38, 819.
  111. Weitao Yang, "Integral formulation of density-functional theory", edited by Samuel B. Trickey , Density Functional Theory of Many-Fermion Systems, 1990, 21, 293 (Invited paper.).
  112. Weitao Yang and Andrew C. Peet, "A method for calculating vibrational bound states by iterative solution of the collocation equations constructed from localized basis sets", J. Chem. Phys., 1990, 92, 522.
  113. Andrew C. Peet and Weitao Yang, "The collocation method for calculating vibrational bound states of molecular systems-with application to ar-hcl", J. Chem. Phys., 1989, 90, 1746.
  114. Andrew C. Peet and Weitao Yang, "An adapted form of the collocation method for calculating energy levels of rotating atom-diatom complexes", J. Chem. Phys., 1989, 91, 6598.
  115. Weitao Yang and William H. Miller, "Block lanczos approach combined with matrix continued fraction for the s-matrix kohn variational principle in quantum scattering", J. Chem. Phys., 1989, 91, 3504.
  116. Weitao Yang, Andrew C. Peet, and William H. Miller, "A collocation approach for quantum scattering based on the s-matrix version of the kohn variational principle", J. Chem. Phys., 1989, 91, 7537.
  117. Chengteh Lee, Weitao Yang, and Robert G. Parr, "Local softness and chemical reactivity in the molecules co, scn, and h co", 1988, 163, 305.
  118. Chengteh Lee, Weitao Yang, and Robert G. Parr, "Development of the colle-salvetti correlation energy formula into a functional of the electron density", Phys. Rev. B., 1988, 37, 785.
  119. Weitao Yang, "Ab initio approac for many-electron systems without invoking orbitals: An integral formulation of density-functional theory", Phys. Rev. A., 1988, 38, 5494.
  120. Weitao Yang, "Thermal properties of many-electron systems: An integral formulation of density-functional theory", Phys. Rev. A., 1988, 38, 5504.
  121. Weitao Yang, "Dynamic linear response of many-electron systems: An integral formulation of density-functional theory", Phys. Rev. A., 1988, 38, 5512.
  122. Weitao Yang and Andrew C. Peet, "The collocation method for bound solutions of the schroedinger equation", Chem. Phys. Lett., 1988, 153, 98.
  123. Wenhui Xue and Weitao Yang, "Application of a scaled particle theory to polar solute system and calculation of the salt effect constant", Acta Physica-Chimica Sinica, 1987, 3, 258.
  124. Weitao Yang, "Ab initio approach for many-electon system without invoking orbitals: An integral formulation of density-functional theory", Phys. Rev. Lett., 1987, 59, 1569.
  125. Weitao Yang, Robert G. Parr, and Lieve Uytterhoeven, "New relation between hardness and compressibility of minerals", Phys. and Chem. of Minerals, 1987, 15, 191.
  126. Weitao Yang and John E. Harriman, "Analysis of the kinetic energy functional in density-functional theory", J. Chem. Phys., 1986, 84, 3320.
  127. Weitao Yang, "Gradient correction in thomas-fermi theory", Phys. Rev. A., 1986, 34, 4575.
  128. Weitao Yang, Robert G. Parr, and Chengteh Lee, "Various functionals for the kinetic energy density of an atom or molecule", Phys. Rev. A., 1986, 34, 4586.
  129. Weitao Yang and Wilfried J. Mortier, "The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines", J. Am. Chem. Soc., 1986, 108, 5708.
  130. Mel Levy, Weitao Yang, and Robert G. Parr, "A new functional with homogeneous coordinate scaling in density-functional theory: f[ρ,λ]", J. Chem. Phys., 1985, 83, 2334.
  131. Weitao Yang, Chengteh Lee, and Swapan K. Ghosh, "Molecular softness as the average of atomic softness: Companion principle to the geometric mean principle for electonegativity equalization", J. Phys. Chem., 1985, 89, 5412.
  132. Weitao Yang and Robert G. Parr, "Hardness, softness, and fukui function in the electronic theory of metals and catalysis", Proc. Natl. Acadm. Sci, USA, 1985, 82, 6723.
  133. Robert G. Parr and Weitao Yang, "Density-functional approach to the frontier-electron theory of chemical rectivity", J. Am. Chem. Soc., 1984, 106, 4049.
  134. Weitao Yang, Robert G. Parr, and R. Pucci, "Electron density, kohn-sham frontier orbitals, and fukai functions", J. Chem. Phys., 1984, 81, 2862.

Chapter in Book

  1. Paul W. Ayers and Weitao Yang, "Density-functional theory", in Computational Medicinal Chemistry and Drug Discovery, edited by Wilfried Langenaeker , 2003.
  2. Yingkai Zhang, Haiyan Liu, and Weitao Yang, "Ab initio qm/mm and free energy calculations of enzyme reactions", in Computational Methods for Macromolecules-Challenges and Applications, Springer Verlag's Lecture Notes Series in Computational Science and Engineering, edited by T. Schlick and H.H. Gan , 2002, 332=354, Springer, New York.
  3. Zhenyu Lu, Haiyan Liu, Marcus Elstner, and Weitao Yang, "Parameterization of cosmo solvent model for self-consistent charge density-functional based tight-binding calculations", in Reviews in Modern Quantum Chemistry: A Celebration Of The Contributions of R.G. PARR, edited by K.D. Sen , 2002, 1606-1614, World Scientific, Singapore.
  4. Weitao Yang and José M. Pérez-Jordá, "Linear scaling methods for electronic structure calculations", in Encyclopedia of Computational Chemistry, edited by P.v.R. Schleyer , 1998, 1496-1513, John Wiley & Sons.
  5. Weitao Yang and Zhongxiang Zhou, "Electronic structure of solid-state systems via the divide-and-conquer method", in Electronic Functional Theory of Molecules, Clusters, and Solids, edited by D.E. Ellis , 1994, 177-188, Kluwer Academic Publishers, Dordrecht.
  6. Weitao Yang, "Density-functional theory of large systems: a divide-and-conquer approach", in Condensed-Matter Theories, edited by L. Blum and F.B. Malik , 1993, 8, 367-372, Plenum Press, Berlin.
  7. Weitao Yang, "Some remarks on scaling relations in density-functional theory", in Density Matrices and Density-Functionals, edited by R. Erdahl and Jr. V. H. Smith , 1987, 499-506, D. Reidel Publishing Company, Dordrecht, Holland.