Publications of Weitao Yang    :recent first  combined  bibtex listing:

Books
  1. W. Yang, Special issue: Symposium on density functional and applications (Part I of II), Int. J. Quantum Chem., vol. 69 (1998) .
  2. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York .
Preprints
  1. Scholl, ZN; Li, Q; Yang, W; Marszalek, P, Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S, Biophysical Journal, vol. 110 no. 3 (February, 2016), pp. 393a-393a, Elsevier BV [doi] .
  2. Wang, W; Li, Z; Yang, W, Angular momentum dependent field emission energy distribution, IVNC 2015 - Technical Digest: 28th International Vacuum Nanoelectronics Conference (August, 2015), pp. 30-31, IEEE [doi] [abs] .
  3. Scholl, ZN; Yang, W; Marszalek, P, N-terminal Domain Of Luciferase Controls Misfolding Avoidance, PROTEIN SCIENCE, vol. 23 (July, 2014), pp. 249-249, WILEY-BLACKWELL .
  4. Scholl, ZN; Yang, W; Marszalek, PE, N-Terminal Domain of Luciferase Controls Misfolding Avoidance, Biophysical Journal, vol. 106 no. 2 (January, 2014), pp. 471a-471a, Elsevier BV [doi] .
  5. Yang, W, Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 246 (September, 2013), pp. 1 pages, AMER CHEMICAL SOC .
  6. Scholl, ZN; Yang, W; Marszalek, PE, Improving Single Molecule Force Spectroscopy through Automated Real-Time Data Collection and Quantification of Experimental Conditions, Biophysical Journal, vol. 104 no. 2 (January, 2013), pp. 512a-512a, Elsevier BV [Gateway.cgi], [doi] .
  7. Yang, W, Progress in exchange-correlation energy functionals, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 242 (August, 2011), pp. 1 pages, AMER CHEMICAL SOC .
  8. Rinderspacher, BC; Beratan, DN; Yang, W, CINF 71-Inverse design of host-guest complexes in competitive binding problems, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 236 (August, 2008), pp. 1 pages, AMER CHEMICAL SOC .
  9. Cohen, AJ; Mori-Sanchez, P; Heaton-Burgess, T; Bulat, FA; Yang, W, COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 234 (August, 2007), pp. 1 pages, AMER CHEMICAL SOC .
  10. Yang, WT; Lu, ZY; Wang, ML, Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 228 (August, 2004), pp. U247-U247, AMER CHEMICAL SOC [Gateway.cgi] .
Journal Articles
  1. Li, J; Jin, Y; Yu, J; Yang, W; Zhu, T, Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Phase Approximation Calculations., The journal of physical chemistry letters, vol. 15 no. 10 (March, 2024), pp. 2757-2764 [doi] [abs] .
  2. Chen, Z; Yang, W, Development of a machine learning finite-range nonlocal density functional., The Journal of chemical physics, vol. 160 no. 1 (January, 2024), pp. 014105 [doi] [abs] .
  3. Li, J; Yu, J; Chen, Z; Yang, W, Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random-Phase Approximation., The journal of physical chemistry. A, vol. 127 no. 37 (September, 2023), pp. 7811-7822 [doi] [abs] .
  4. Hu, H; Yang, W; Liu, S, Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation., Journal of chemical theory and computation, vol. 19 no. 15 (August, 2023), pp. 5142-5150 [doi] [abs] .
  5. Ayers, PW; Chattaraj, PK; Liu, S; Ruedenberg, K; Yang, W, Robert Ghormley Parr: September 22, 1921–March 27, 2017, Resonance, vol. 28 no. 7 (July, 2023), pp. 1011-1035 [doi] [abs] .
  6. Zhang, P; Yang, W, Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein., The Journal of chemical physics, vol. 159 no. 2 (July, 2023), pp. 024118 [doi] [abs] .
  7. Kim, J-H; Kim, D; Yang, W; Baik, M-H, Fractional Charge Density Functional Theory and Its Application to the Electro-inductive Effect., The journal of physical chemistry letters, vol. 14 no. 13 (April, 2023), pp. 3329-3334 [doi] [abs] .
  8. Teale, AM; Helgaker, T; Savin, A; Adamo, C; Aradi, B; Arbuznikov, AV; Ayers, PW; Baerends, EJ; Barone, V; Calaminici, P; Cancès, E; Carter, EA; Chattaraj, PK; Chermette, H; Ciofini, I; Crawford, TD; De Proft, F; Dobson, JF; Draxl, C; Frauenheim, T; Fromager, E; Fuentealba, P; Gagliardi, L; Galli, G; Gao, J; Geerlings, P; Gidopoulos, N; Gill, PMW; Gori-Giorgi, P; Görling, A; Gould, T; Grimme, S; Gritsenko, O; Jensen, HJA; Johnson, ER; Jones, RO; Kaupp, M; Köster, AM; Kronik, L; Krylov, AI; Kvaal, S; Laestadius, A; Levy, M; Lewin, M; Liu, S; Loos, P-F; Maitra, NT; Neese, F; Perdew, JP; Pernal, K; Pernot, P; Piecuch, P; Rebolini, E; Reining, L; Romaniello, P; Ruzsinszky, A; Salahub, DR; Scheffler, M; Schwerdtfeger, P; Staroverov, VN; Sun, J; Tellgren, E; Tozer, DJ; Trickey, SB; Ullrich, CA; Vela, A; Vignale, G; Wesolowski, TA; Xu, X; Yang, W, DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science., Physical chemistry chemical physics : PCCP, vol. 24 no. 47 (December, 2022), pp. 28700-28781 [doi] [abs] .
  9. Li, J; Jin, Y; Rinke, P; Yang, W; Golze, D, Benchmark of GW Methods for Core-Level Binding Energies., Journal of chemical theory and computation, vol. 18 no. 12 (December, 2022), pp. 7570-7585 [doi] [abs] .
  10. Apostolidou, D; Zhang, P; Yang, W; Marszalek, PE, Mechanical Unfolding and Refolding of NanoLuc via Single-Molecule Force Spectroscopy and Computer Simulations., Biomacromolecules, vol. 23 no. 12 (December, 2022), pp. 5164-5178 [doi] [abs] .
  11. Li, J; Golze, D; Yang, W, Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies., Journal of chemical theory and computation, vol. 18 no. 11 (November, 2022), pp. 6637-6645 [doi] [abs] .
  12. Li, J; Yang, W, Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle Energies., The journal of physical chemistry letters, vol. 13 no. 40 (October, 2022), pp. 9372-9380 [doi] [abs] .
  13. Mahler, A; Williams, J; Su, NQ; Yang, W, Localized orbital scaling correction for periodic systems., Physical review. B, vol. 106 no. 3 (July, 2022), pp. 035147 [doi] [abs] .
  14. Yu, J; Su, NQ; Yang, W, Describing Chemical Reactivity with Frontier Molecular Orbitalets., JACS Au, vol. 2 no. 6 (June, 2022), pp. 1383-1394 [doi] [abs] .
  15. Peng, L; Peng, D; Gu, FL; Yang, W, Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations., Journal of chemical theory and computation, vol. 18 no. 5 (May, 2022), pp. 2975-2982 [doi] [abs] .
  16. Yeh, S-H; Yang, W; Hsu, C-P, Reformulation of thermally assisted-occupation density functional theory in the Kohn-Sham framework., The Journal of chemical physics, vol. 156 no. 17 (May, 2022), pp. 174108 [doi] [abs] .
  17. Li, J; Jin, Y; Su, NQ; Yang, W, Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies., The Journal of chemical physics, vol. 156 no. 15 (April, 2022), pp. 154101 [doi] [abs] .
  18. Mei, Y; Yu, J; Chen, Z; Su, NQ; Yang, W, LibSC: Library for Scaling Correction Methods in Density Functional Theory., Journal of chemical theory and computation, vol. 18 no. 2 (February, 2022), pp. 840-850 [doi] [abs] .
  19. Li, J; Chen, Z; Yang, W, Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles., The journal of physical chemistry letters, vol. 13 no. 3 (January, 2022), pp. 894-903 [doi] [abs] .
  20. Lin, S; Peng, D; Yang, W; Gu, FL; Lan, Z, Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface., The Journal of chemical physics, vol. 155 no. 21 (December, 2021), pp. 214105 [doi] [abs] .
  21. Pang, H; Walker, LM; Silakov, A; Zhang, P; Yang, W; Elliott, SJ; Yokoyama, K, Mechanism of Reduction of an Aminyl Radical Intermediate in the Radical SAM GTP 3',8-Cyclase MoaA., J Am Chem Soc, vol. 143 no. 34 (September, 2021), pp. 13835-13844 [doi] [abs] .
  22. Mei, Y; Chen, Z; Yang, W, Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory., The journal of physical chemistry letters, vol. 12 no. 30 (August, 2021), pp. 7236-7244 [doi] [abs] .
  23. Li, J; Chen, Z; Yang, W, Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation., The journal of physical chemistry letters, vol. 12 no. 26 (July, 2021), pp. 6203-6210 [doi] [abs] .
  24. Mei, Y; Yang, N; Yang, W, Describing polymer polarizability with localized orbital scaling correction in density functional theory., The Journal of chemical physics, vol. 154 no. 5 (February, 2021), pp. 054302 [doi] [abs] .
  25. Jin, Y; Su, NQ; Chen, Z; Yang, W, Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory., Faraday discussions, vol. 224 (December, 2020), pp. 9-26 [doi] [abs] .
  26. Zhang, P; Wang, D; Yang, W; Marszalek, PE, Piecewise All-Atom SMD Simulations Reveal Key Secondary Structures in Luciferase Unfolding Pathway., Biophysical journal, vol. 119 no. 11 (December, 2020), pp. 2251-2261 [doi] [abs] .
  27. Mei, Y; Chen, Z; Yang, W, Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory., The journal of physical chemistry letters, vol. 11 no. 23 (December, 2020), pp. 10269-10277 [doi] [abs] .
  28. Brandenburg, JG; Burke, K; Cancio, A; Erhard, J; Fromager, E; Ghosal, A; Gidopoulos, N; Gori-Giorgi, P; Helgaker, T; Hourahine, B; Jacob, CR; Kooi, D; Maitra, N; Mulay, MR; Pernal, K; Pribram-Jones, A; Reining, L; Romaniello, P; Ryder, MR; Savin, A; Skylaris, C-K; Teale, AM; Tozer, D; Truhlar, DG; Yang, W, New density-functional approximations and beyond: general discussion., Faraday discussions, vol. 224 (December, 2020), pp. 166-200 [doi] .
  29. Brandenburg, JG; Burke, K; Fromager, E; Gatti, M; Giarrusso, S; Gidopoulos, NI; Gori-Giorgi, P; Gowland, D; Helgaker, T; Hodgson, MJP; Lacombe, L; Levi, G; Loos, P-F; Maitra, NT; Maurina Morais, E; Mehta, N; Monti, F; Mulay, MR; Pernal, K; Reining, L; Romaniello, P; Ryder, MR; Savin, A; Sirbu, D; Teale, AM; Thom, AJW; Truhlar, DG; Wetherell, J; Yang, W, New approaches to study excited states in density functional theory: general discussion., Faraday discussions, vol. 224 (December, 2020), pp. 483-508 [doi] .
  30. Fu, W; Alam, TM; Li, J; Bustamante, J; Lien, T; Adams, RW; Teat, SJ; Stokes, BJ; Yang, W; Liu, Y; Lu, JQ, Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes., Journal of the American Chemical Society, vol. 142 no. 39 (September, 2020), pp. 16651-16660 [doi] [abs] .
  31. Pang, H; Lilla, EA; Zhang, P; Zhang, D; Shields, TP; Scott, LG; Yang, W; Yokoyama, K, Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase., J Am Chem Soc, vol. 142 no. 20 (May, 2020), pp. 9314-9326 [doi] [abs] .
  32. Yao, Y; Lin, Q; Yang, W; Yang, W; Gu, F; Guo, W; Yang, D, Cobalt(II)-Catalyzed [4+2] Annulation of Picolinamides with Alkynes via C-H Bond Activation., Chemistry (Weinheim an der Bergstrasse, Germany), vol. 26 no. 25 (May, 2020), pp. 5607-5610 [doi] [abs] .
  33. Jin, Y; Ru, X; Su, NQ; Mei, Y; Beratan, DN; Zhang, P; Yang, W, Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections., The journal of physical chemistry. B, vol. 124 no. 16 (April, 2020), pp. 3428-3435 [doi] [abs] .
  34. Su, NQ; Mahler, A; Yang, W, Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach., The journal of physical chemistry letters, vol. 11 no. 4 (February, 2020), pp. 1528-1535 [doi] [abs] .
  35. Li, G; Chen, Z; Li, Y; Zhang, D; Yang, W; Liu, Y; Cao, L, Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt., ACS nano, vol. 14 no. 2 (February, 2020), pp. 1707-1714 [doi] [abs] .
  36. Yang, X; Zheng, X; Yang, W, Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach., Frontiers in chemistry, vol. 8 (January, 2020), pp. 588808 [doi] [abs] .
  37. Yao, Y; Yang, W; Lin, Q; Li, H; Wang, L; Gu, F; Yang, D, 1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes, Organic Chemistry Frontiers, vol. 6 no. 19 (October, 2019), pp. 3360-3364 [doi] [abs] .
  38. Mei, Y; Yang, W, Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory., The journal of physical chemistry letters, vol. 10 no. 10 (May, 2019), pp. 2538-2545 [doi] [abs] .
  39. Mei, Y; Yang, W, Charge transfer excitation energies from ground state density functional theory calculations., The Journal of chemical physics, vol. 150 no. 14 (April, 2019), pp. 144109 [doi] [abs] .
  40. Yao, Y; Yang, W; Wang, C; Gu, F; Yang, D, Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water, Asian Journal of Organic Chemistry, vol. 8 no. 4 (April, 2019), pp. 506-513 [doi] [abs] .
  41. Jin, Y; Yang, W, Excitation Energies from the Single-Particle Green's Function with the GW Approximation., The journal of physical chemistry. A, vol. 123 no. 14 (April, 2019), pp. 3199-3204 [doi] [abs] .
  42. Jin, Y; Su, NQ; Yang, W, Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation., The journal of physical chemistry letters, vol. 10 no. 3 (February, 2019), pp. 447-452 [doi] [abs] .
  43. Wang, H; Yang, W, Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network., Journal of chemical theory and computation, vol. 15 no. 2 (February, 2019), pp. 1409-1417 [doi] [abs] .
  44. Zhang, P; Shen, L; Yang, W, Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models., The journal of physical chemistry. B, vol. 123 no. 4 (January, 2019), pp. 901-908 [doi] [abs] .
  45. Mei, Y; Li, C; Su, NQ; Yang, W, Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations., The journal of physical chemistry. A, vol. 123 no. 3 (January, 2019), pp. 666-673 [doi] [abs] .
  46. Mondal, M; Yang, Y; Yang, L; Yang, W; Gao, YQ, Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase., Journal of chemical theory and computation, vol. 14 no. 12 (December, 2018), pp. 6679-6689 [doi] [abs] .
  47. Pinter, B; Al-Saadon, R; Chen, Z; Yang, W, Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation, European Physical Journal B, vol. 91 no. 11 (November, 2018) [doi] [abs] .
  48. Shen, L; Zeng, X; Hu, H; Hu, X; Yang, W, Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants., Journal of chemical theory and computation, vol. 14 no. 9 (September, 2018), pp. 4948-4957 [doi] [abs] .
  49. Su, NQ; Li, C; Yang, W, Describing strong correlation with fractional-spin correction in density functional theory., Proceedings of the National Academy of Sciences of the United States of America, vol. 115 no. 39 (September, 2018), pp. 9678-9683 [doi] [abs] .
  50. Sutton, C; Yang, Y; Zhang, D; Yang, W, Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems., The journal of physical chemistry letters, vol. 9 no. 14 (July, 2018), pp. 4029-4036 [doi] [abs] .
  51. Wang, H; Yang, W, Force Field for Water Based on Neural Network., The journal of physical chemistry letters, vol. 9 no. 12 (June, 2018), pp. 3232-3240 [doi] [abs] .
  52. Al-Saadon, R; Sutton, C; Yang, W, Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation., Journal of chemical theory and computation, vol. 14 no. 6 (June, 2018), pp. 3196-3204 [doi] [abs] .
  53. Zhang, DD; Yang, X; Zheng, X; Yang, W, Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies, Molecular Physics, vol. 116 no. 7-8 (April, 2018), pp. 927-934, Informa UK Limited [doi] [abs] .
  54. Li, C; Zheng, X; Su, NQ; Yang, W, Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations, National Science Review, vol. 5 no. 2 (March, 2018), pp. 203-215, Oxford University Press (OUP) [doi] [abs] .
  55. Contreras-García, J; Yang, W, Perspective: Chemical Information Encoded in Electron Density., Wu li hua xue xue bao = Acta physico-chimica sinica, vol. 34 no. 6 (March, 2018), pp. 567-580 [doi] [abs] .
  56. Zhang, X; Li, X; Reish, ME; Zhang, D; Su, NQ; Gutiérrez, Y; Moreno, F; Yang, W; Everitt, HO; Liu, J, Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects., Nano letters, vol. 18 no. 3 (March, 2018), pp. 1714-1723 [doi] [abs] .
  57. Shen, L; Yang, W, Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks., Journal of chemical theory and computation, vol. 14 no. 3 (March, 2018), pp. 1442-1455 [doi] [abs] .
  58. Wang, W; Yang, W; Li, Z, Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation, Journal of Physical Chemistry C, vol. 122 no. 48 (January, 2018), pp. 27754-27760, American Chemical Society (ACS) [doi] [abs] .
  59. Hu, L; Xu, C; Peng, L; Gu, FL; Yang, W, Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach, Journal of Materials Chemistry A, vol. 6 no. 31 (January, 2018), pp. 15027-15032, Royal Society of Chemistry (RSC) [doi] [abs] .
  60. Li, G; Zhang, D; Yu, Y; Huang, S; Yang, W; Cao, L, Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis., Journal of the American Chemical Society, vol. 139 no. 45 (November, 2017), pp. 16194-16200 [doi] [abs] .
  61. Jin, Y; Zhang, D; Chen, Z; Su, NQ; Yang, W, Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations., The journal of physical chemistry letters, vol. 8 no. 19 (October, 2017), pp. 4746-4751 [doi] [abs] .
  62. Jin, Y; Yang, Y; Zhang, D; Peng, D; Yang, W, Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials., The Journal of chemical physics, vol. 147 no. 13 (October, 2017), pp. 134105 [doi] [abs] .
  63. Wu, J; Shen, L; Yang, W, Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations., The Journal of chemical physics, vol. 147 no. 16 (October, 2017), pp. 161732 [doi] [abs] .
  64. Peng, D; Li, S; Peng, L; Gu, FL; Yang, W, Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals., Journal of chemical theory and computation, vol. 13 no. 9 (September, 2017), pp. 4101-4112 [doi] [abs] .
  65. Chen, Z; Zhang, D; Jin, Y; Yang, Y; Su, NQ; Yang, W, Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States., The journal of physical chemistry letters, vol. 8 no. 18 (September, 2017), pp. 4479-4485 [doi] [abs] .
  66. Ayers, P; Yang, W, Robert G. Parr (1921-2017)., Angewandte Chemie (International ed. in English), vol. 56 no. 36 (August, 2017), pp. 10639 [doi] .
  67. Zhang, D; Su, NQ; Yang, W, Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation., The journal of physical chemistry letters, vol. 8 no. 14 (July, 2017), pp. 3223-3227 [doi] [abs] .
  68. Li, C; Lu, J; Yang, W, On extending Kohn-Sham density functionals to systems with fractional number of electrons., The Journal of chemical physics, vol. 146 no. 21 (June, 2017), pp. 214109 [doi] [abs] .
  69. Scholl, ZN; Yang, W; Marszalek, PE, Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase., Biophysical journal, vol. 112 no. 9 (May, 2017), pp. 1829-1840 [doi] [abs] .
  70. Yang, Y; Dominguez, A; Zhang, D; Lutsker, V; Niehaus, TA; Frauenheim, T; Yang, W, Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems., The Journal of chemical physics, vol. 146 no. 12 (March, 2017), pp. 124104 [doi] [abs] .
  71. Lewis, CA; Shen, L; Yang, W; Wolfenden, R, Three Pyrimidine Decarboxylations in the Absence of a Catalyst., Biochemistry, vol. 56 no. 10 (March, 2017), pp. 1498-1503 [doi] [abs] .
  72. Perdew, JP; Yang, W; Burke, K; Yang, Z; Gross, EKU; Scheffler, M; Scuseria, GE; Henderson, TM; Zhang, IY; Ruzsinszky, A; Peng, H; Sun, J; Trushin, E; Görling, A, Understanding band gaps of solids in generalized Kohn-Sham theory., Proceedings of the National Academy of Sciences of the United States of America, vol. 114 no. 11 (March, 2017), pp. 2801-2806 [doi] [abs] .
  73. Zhang, X; Li, X; Zhang, D; Su, NQ; Yang, W; Everitt, HO; Liu, J, Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation, Nature Communications, vol. 8 (February, 2017), pp. 14542, The Author(s) [doi] [abs] .
  74. Li, C; Yang, W, On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals., The Journal of chemical physics, vol. 146 no. 7 (February, 2017), pp. 074107 [doi] [abs] .
  75. Li, G; Zhang, D; Qiao, Q; Yu, Y; Peterson, D; Zafar, A; Kumar, R; Curtarolo, S; Hunte, F; Shannon, S; Zhu, Y; Yang, W; Cao, L, All The Catalytic Active Sites of MoS2 for Hydrogen Evolution., Journal of the American Chemical Society, vol. 138 no. 51 (December, 2016), pp. 16632-16638 [doi] [abs] .
  76. Zhang, D; Yang, W, Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation., The Journal of chemical physics, vol. 145 no. 14 (October, 2016), pp. 144105 [doi] [abs] .
  77. Shen, L; Wu, J; Yang, W, Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks., Journal of chemical theory and computation, vol. 12 no. 10 (October, 2016), pp. 4934-4946 [doi] [abs] .
  78. Yang, Y; Davidson, ER; Yang, W, Nature of ground and electronic excited states of higher acenes., Proceedings of the National Academy of Sciences of the United States of America, vol. 113 no. 35 (August, 2016), pp. E5098-E5107 [doi] [abs] .
  79. Scholl, ZN; Li, Q; Yang, W; Marszalek, PE, Single-molecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγ-Crystallin Protein., The Journal of biological chemistry, vol. 291 no. 35 (August, 2016), pp. 18263-18275 [doi] [abs] .
  80. Yang, Y; Shen, L; Zhang, D; Yang, W, Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations., The journal of physical chemistry letters, vol. 7 no. 13 (July, 2016), pp. 2407-2411 [doi] [abs] .
  81. Wang, H; Yang, W, Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory., The Journal of chemical physics, vol. 144 no. 22 (June, 2016), pp. 224107 [doi] [abs] .
  82. Yang, Y; Burke, K; Yang, W, Accurate atomic quantum defects from particle-particle random phase approximation, Molecular Physics, vol. 114 no. 7-8 (April, 2016), pp. 1189-1198, Informa UK Limited [doi] [abs] .
  83. Rupakheti, C; Al-Saadon, R; Zhang, Y; Virshup, AM; Zhang, P; Yang, W; Beratan, DN, Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes., Journal of chemical theory and computation, vol. 12 no. 4 (April, 2016), pp. 1942-1952 [doi] [abs] .
  84. Shen, L; Yang, W, Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations., Journal of chemical theory and computation, vol. 12 no. 4 (April, 2016), pp. 2017-2027 [doi] [abs] .
  85. Li, C; Lu, J; Yang, W, Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals., The Journal of chemical physics, vol. 143 no. 22 (December, 2015), pp. 224110 [doi] [abs] .
  86. Zheng, X; Li, C; Zhang, D; Yang, W, Scaling correction approaches for reducing delocalization error in density functional approximations, Science China Chemistry, vol. 58 no. 12 (December, 2015), pp. 1825-1844, Springer Nature [doi] [abs] .
  87. Yang, Y; Peng, D; Davidson, ER; Yang, W, Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation., The journal of physical chemistry. A, vol. 119 no. 20 (May, 2015), pp. 4923-4932 [doi] [abs] .
  88. Zhang, D; Zheng, X; Li, C; Yang, W, Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory., The Journal of chemical physics, vol. 142 no. 15 (April, 2015), pp. 154113 [doi] [abs] .
  89. Li, S; Hu, L; Peng, L; Yang, W; Gu, FL, Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals., Journal of chemical theory and computation, vol. 11 no. 3 (March, 2015), pp. 923-931 [doi] [abs] .
  90. Rupakheti, C; Virshup, A; Yang, W; Beratan, DN, Strategy to discover diverse optimal molecules in the small molecule universe., Journal of chemical information and modeling, vol. 55 no. 3 (March, 2015), pp. 529-537 [doi] [abs] .
  91. Scholl, ZN; Yang, W; Marszalek, PE, Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization., ACS nano, vol. 9 no. 2 (February, 2015), pp. 1189-1197, Elsevier BV [doi] [abs] .
  92. Li, C; Zheng, X; Cohen, AJ; Mori-Sánchez, P; Yang, W, Local scaling correction for reducing delocalization error in density functional approximations., Physical review letters, vol. 114 no. 5 (February, 2015), pp. 053001 [doi] [abs] .
  93. Scholl, ZN; Yang, W; Marszalek, PE, Erratum: Chaperones rescue luciferase folding by separating its domains (Journal of Biological Chemistry (2014) 289 (28607-28618) DOI: 10.1074/jbc.A114.582049), Journal of Biological Chemistry, vol. 290 no. 2 (January, 2015), pp. 883, American Society for Biochemistry & Molecular Biology (ASBMB) [doi] .
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  95. Peng, D; Yang, Y; Zhang, P; Yang, W, Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations., The Journal of chemical physics, vol. 141 no. 21 (December, 2014), pp. 214102 [doi] [abs] .
  96. Guo, H; Xie, D; Yang, W, A tribute to Guosen Yan, Theoretical Chemistry Accounts, vol. 133 no. 12 (December, 2014), Springer Science and Business Media LLC [doi] .
  97. Su, NQ; Yang, W; Mori-Sánchez, P; Xu, X, Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals., The journal of physical chemistry. A, vol. 118 no. 39 (October, 2014), pp. 9201-9211 [doi] [abs] .
  98. Scholl, ZN; Yang, W; Marszalek, PE, Chaperones rescue luciferase folding by separating its domains., The Journal of biological chemistry, vol. 289 no. 41 (October, 2014), pp. 28607-28618 [doi] [abs] .
  99. Yang, Y; Peng, D; Lu, J; Yang, W, Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies, The Journal of Chemical Physics, vol. 141 no. 12 (September, 2014), pp. 124104-124104, AIP Publishing [doi] [abs] .
  100. Li, Y; Nese, A; Hu, X; Lebedeva, NV; LaJoie, TW; Burdyńska, J; Stefan, MC; You, W; Yang, W; Matyjaszewski, K; Sheiko, SS, Shifting Electronic Structure by Inherent Tension in Molecular Bottlebrushes with Polythiophene Backbones., ACS macro letters, vol. 3 no. 8 (August, 2014), pp. 738-742, American Chemical Society (ACS) [doi] [abs] .
  101. Shenvi, N; van Aggelen, H; Yang, Y; Yang, W, Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4))., The Journal of chemical physics, vol. 141 no. 2 (July, 2014), pp. 024119 [doi] [abs] .
  102. Yang, W, Preface: Special topic on advances in density functional theory., The Journal of chemical physics, vol. 140 no. 18 (May, 2014), pp. 18A101 [doi] [abs] .
  103. van Aggelen, H; Yang, Y; Yang, W, Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation., The Journal of chemical physics, vol. 140 no. 18 (May, 2014), pp. 18A511 [doi] [abs] .
  104. Peng, D; van Aggelen, H; Yang, Y; Yang, W, Linear-response time-dependent density-functional theory with pairing fields., The Journal of chemical physics, vol. 140 no. 18 (May, 2014), pp. 18A522 [doi] [abs] .
  105. Chaudret, R; Contreras-Garcia, J; Delcey, M; Parisel, O; Yang, W; Piquemal, J-P, Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar "Pseudo-Soft" Character of the Gold Cation., Journal of chemical theory and computation, vol. 10 no. 5 (May, 2014), pp. 1900-1909 [doi] [abs] .
  106. Yu, Y; Huang, SY; Li, Y; Steinmann, SN; Yang, W; Cao, L, Layer-dependent electrocatalysis of MoS2 for hydrogen evolution, Nano Letters, vol. 14 no. 2 (February, 2014), pp. 553-558, American Chemical Society (ACS) [doi] [abs] .
  107. Franks, AT; Peng, D; Yang, W; Franz, KJ, Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties., Inorganic chemistry, vol. 53 no. 3 (February, 2014), pp. 1397-1405 [doi] [abs] .
  108. Yang, Y; van Aggelen, H; Yang, W, Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation., The Journal of chemical physics, vol. 139 no. 22 (December, 2013), pp. 224105 [24329054], [doi] [abs] .
  109. Yang, Y; van Aggelen, H; Steinmann, SN; Peng, D; Yang, W, Benchmark tests and spin adaptation for the particle-particle random phase approximation., The Journal of chemical physics, vol. 139 no. 17 (November, 2013), pp. 174110 [24206290], [doi] [abs] .
  110. Zhang, D; Steinmann, SN; Yang, W, Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation., The Journal of chemical physics, vol. 139 no. 15 (October, 2013), pp. 154109 [24160502], [doi] [abs] .
  111. Peng, L; Gu, FL; Yang, W, Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals., Physical chemistry chemical physics : PCCP, vol. 15 no. 37 (October, 2013), pp. 15518-15527 [doi] [abs] .
  112. Jin, Y; Johnson, ER; Hu, X; Yang, W; Hu, H, Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods., Journal of computational chemistry, vol. 34 no. 27 (October, 2013), pp. 2380-2388 [doi] [abs] .
  113. Van Aggelen, H; Yang, Y; Yang, W, Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 88 no. 3 (September, 2013), pp. 030501, American Physical Society (APS) [doi] [abs] .
  114. Peng, D; Steinmann, SN; van Aggelen, H; Yang, W, Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles., The Journal of chemical physics, vol. 139 no. 10 (September, 2013), pp. 104112 [24050333], [doi] [abs] .
  115. Yang, W; Mori-Sánchez, P; Cohen, AJ, Extension of many-body theory and approximate density functionals to fractional charges and fractional spins., The Journal of chemical physics, vol. 139 no. 10 (September, 2013), pp. 104114 [24050335], [doi] [abs] .
  116. Steinmann, SN; Yang, W, Wave function methods for fractional electrons., The Journal of chemical physics, vol. 139 no. 7 (August, 2013), pp. 074107 [23968072], [doi] [abs] .
  117. Wang, J; Yang, W, Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase., The journal of physical chemistry. B, vol. 117 no. 32 (August, 2013), pp. 9354-9361 [23875675], [doi] [abs] .
  118. Shenvi, N; van Aggelen, H; Yang, Y; Yang, W; Schwerdtfeger, C; Mazziotti, D, The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling., The Journal of chemical physics, vol. 139 no. 5 (August, 2013), pp. 054110 [23927246], [doi] [abs] .
  119. Zheng, X; Zhou, T; Yang, W, A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange., The Journal of chemical physics, vol. 138 no. 17 (May, 2013), pp. 174105 [doi] [abs] .
  120. Wu, P; Chaudret, R; Hu, X; Yang, W, Noncovalent Interaction Analysis in Fluctuating Environments., Journal of chemical theory and computation, vol. 9 no. 5 (May, 2013), pp. 2226-2234 [doi] [abs] .
  121. Virshup, AM; Contreras-García, J; Wipf, P; Yang, W; Beratan, DN, Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds., Journal of the American Chemical Society, vol. 135 no. 19 (May, 2013), pp. 7296-7303 [23548177], [doi] [abs] .
  122. Peng, D; Yang, W, Fukui function and response function for nonlocal and fractional systems., The Journal of chemical physics, vol. 138 no. 18 (May, 2013), pp. 184108 [23676030], [doi] [abs] .
  123. De Vleeschouwer, F; Chankisjijev, A; Yang, W; Geerlings, P; De Proft, F, Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template., The Journal of organic chemistry, vol. 78 no. 7 (April, 2013), pp. 3151-3158 [doi] [abs] .
  124. Chaudret, R; Parks, JM; Yang, W, Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs., The Journal of chemical physics, vol. 138 no. 4 (January, 2013), pp. 045102 [23387624], [doi] [abs] .
  125. Zheng, X; Liu, M; Johnson, ER; Contreras-García, J; Yang, W, Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains., The Journal of chemical physics, vol. 137 no. 21 (December, 2012), pp. 214106 [doi] [abs] .
  126. Zeng, X; Hu, X; Yang, W, Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer., Journal of chemical theory and computation, vol. 8 no. 12 (December, 2012), pp. 4960-4967 [doi] [abs] .
  127. Shenvi, N; Yang, W, Achieving partial decoherence in surface hopping through phase correction., The Journal of chemical physics, vol. 137 no. 22 (December, 2012), pp. 22A528 [23249065], [doi] [abs] .
  128. De Vleeschouwer, F; Yang, W; Beratan, DN; Geerlings, P; De Proft, F, Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives., Physical chemistry chemical physics : PCCP, vol. 14 no. 46 (December, 2012), pp. 16002-16013 [23089917], [doi] [abs] .
  129. Gillet, N; Chaudret, R; Contreras-Garcίa, J; Yang, W; Silvi, B; Piquemal, J-P, Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions., Journal of chemical theory and computation, vol. 8 no. 11 (November, 2012), pp. 3993-3997 [doi] [abs] .
  130. Xu, Y; Wang, B-J; Ke, S-H; Yang, W; Alzahrani, AZ, Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons., The Journal of chemical physics, vol. 137 no. 10 (September, 2012), pp. 104107 [doi] [abs] .
  131. Peng, D; Hu, X; Devarajan, D; Ess, DH; Johnson, ER; Yang, W, Variational fractional-spin density-functional theory for diradicals., The Journal of chemical physics, vol. 137 no. 11 (September, 2012), pp. 114112 [22998254], [doi] [abs] .
  132. Lin, X; Hu, X; Concepcion, JJ; Chen, Z; Liu, S; Meyer, TJ; Yang, W, Theoretical study of catalytic mechanism for single-site water oxidation process., Proceedings of the National Academy of Sciences of the United States of America, vol. 109 no. 39 (September, 2012), pp. 15669-15672 [doi] [abs] .
  133. Johnson, ER; Contreras-García, J; Yang, W, Density-Functional Errors in Alkanes: A Real-Space Perspective., Journal of chemical theory and computation, vol. 8 no. 8 (August, 2012), pp. 2676-2681 [doi] [abs] .
  134. Hu, X; Jin, Y; Zeng, X; Hu, H; Yang, W, Liquid water simulations with the density fragment interaction approach., Physical chemistry chemical physics : PCCP, vol. 14 no. 21 (June, 2012), pp. 7700-7709 [22466097], [doi] [abs] .
  135. Wu, P; Cisneros, GA; Hu, H; Chaudret, R; Hu, X; Yang, W, Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways., The journal of physical chemistry. B, vol. 116 no. 23 (June, 2012), pp. 6889-6897 [22417185], [doi] [abs] .
  136. Peng, D; Zhao, B; Cohen, AJ; Hu, X; Yang, W, Optimized effective potential for calculations with orbital-free potential functionals, Molecular Physics, vol. 110 no. 9-10 (May, 2012), pp. 925-934 [doi] [abs] .
  137. Jiang, N; Zuber, G; Keinan, S; Nayak, A; Yang, W; Therien, MJ; Beratan, DN, Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities, Journal of Physical Chemistry C, vol. 116 no. 17 (May, 2012), pp. 9724-9733, American Chemical Society (ACS) [doi] [abs] .
  138. Yang, W; Cohen, AJ; Mori-Sánchez, P, Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory., The Journal of chemical physics, vol. 136 no. 20 (May, 2012), pp. 204111 [22667544], [doi] [abs] .
  139. Mori-Sánchez, P; Cohen, AJ; Yang, W, Failure of the random-phase-approximation correlation energy, Physical Review A - Atomic, Molecular, and Optical Physics, vol. 85 no. 4 (April, 2012), American Physical Society (APS) [doi] [abs] .
  140. Yang, W; Cohen, AJ; De Proft, F; Geerlings, P, Analytical evaluation of Fukui functions and real-space linear response function., The Journal of chemical physics, vol. 136 no. 14 (April, 2012), pp. 144110 [22502504], [doi] [abs] .
  141. Lee, W; Zeng, X; Rotolo, K; Yang, M; Schofield, CJ; Bennett, V; Yang, W; Marszalek, PE, Mechanical anisotropy of ankyrin repeats., Biophys J, vol. 102 no. 5 (March, 2012), pp. 1118-1126 [22404934], [doi] [abs] .
  142. Sun, Z; Yang, W; Zhang, DH, Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations., Physical chemistry chemical physics : PCCP, vol. 14 no. 6 (February, 2012), pp. 1827-1845 [doi] [abs] .
  143. Yang, W; Mori-Sanchez, P; Cohen, AJ, Insight and progress in density functional theory, AIP Conference Proceedings, vol. 1504 (January, 2012), pp. 605-606, AIP [doi] [abs] .
  144. Cohen, AJ; Mori-Sánchez, P; Yang, W, Challenges for density functional theory, Chemical Reviews, vol. 112 no. 1 (2012), pp. 289-320, American Chemical Society (ACS) [doi] [abs] .
  145. Cho, J; Lin, Q; Yang, S; Jr, JGS; Cheng, Y; Lin, E; Yang, J; Foreman, JV; Everitt, HO; Yang, W; Kim, J; Liu, J, Sulfur-doped zinc oxide (ZnO) Nanostars: Synthesis and simulation of growth mechanism, Nano Research, vol. 5 no. 1 (2012), pp. 20-26, Springer Nature [doi] [abs] .
  146. Zhang, J; Yang, W; Piquemal, JP; Ren, P, Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential, Journal of Chemical Theory and Computation, vol. 8 no. 4 (2012), pp. 1314-1324, American Chemical Society (ACS) [doi] [abs] .
  147. Shenvi, N; Yang, W, An algebraic operator approach to electronic structure., The Journal of chemical physics, vol. 135 no. 24 (December, 2011), pp. 244111 [22225148], [doi] [abs] .
  148. Lin, X; Hu, X; Concepcion, JJ; Chen, Z; Liu, S; Meyer, TJ; Yang, W, Catalytic mechanism for single-site water oxidation process: A theoretical study, ACS National Meeting Book of Abstracts (August, 2011) [abs] .
  149. Shenvi, N; Subotnik, JE; Yang, W, Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction., The Journal of chemical physics, vol. 135 no. 2 (July, 2011), pp. 024101 [21766919], [doi] [abs] .
  150. Cui, G; Yang, W, Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method., The Journal of chemical physics, vol. 134 no. 20 (May, 2011), pp. 204115 [21639432], [doi] [abs] .
  151. Shenvi, N; Subotnik, JE; Yang, W, Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics., The Journal of chemical physics, vol. 134 no. 14 (April, 2011), pp. 144102 [21495737], [doi] [abs] .
  152. Lee, W; Zeng, X; Zhou, HX; Bennett, V; Yang, W; Marszalek, PE, Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations, Journal of Biological Chemistry, vol. 286 no. 10 (March, 2011), pp. 8708, American Society for Biochemistry & Molecular Biology (ASBMB) [doi] .
  153. Sun, Z; Yang, W, Communication: An exact short-time solver for the time-dependent Schrödinger equation., The Journal of chemical physics, vol. 134 no. 4 (January, 2011), pp. 041101 [Gateway.cgi], [doi] [abs] .
  154. Hu, X; Hu, H; Melvin, JA; Clancy, KW; McCafferty, DG; Yang, W, Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation., Journal of the American Chemical Society, vol. 133 no. 3 (January, 2011), pp. 478-485 [21142157], [doi] [abs] .
  155. Zheng, X; Cohen, AJ; Mori Sanchez, P; Hu, XQ; Yang, WT, Improving band gap prediction in density functional theory from molecules to solids, Physical Review Letters, vol. 107 no. 107 (2011), pp. 026403 [21797627], [doi] [abs] .
  156. Wu, P; Hu, XQ; Yang, WT, lambda-metadynamics approach to compute absolute solvation free energy, Journal of Physical Chemistry Letters, vol. 2 no. 2 (2011), pp. 2099-2103 [Gateway.cgi], [doi] [abs] .
  157. Tam, ES; Parks, JJ; Shum, WW; Zhong, YW; Santiago Berrios, MB; Zheng, X; Yang, WT; Chan, GKL; Abruna, HD; Ralph, DC, Single-molecule conductance of pyridine-terminated dithienylethene switch molecules, ACS Nano, vol. 5 no. 5 (2011), pp. 5115-5123 [doi] [abs] .
  158. Ess, DH; Johnson, ER; Hu, XQ; Yang, WT, Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory, Journal of Physical Chemistry A, vol. 115 no. 115 (2011), pp. 76-83 [doi] [abs] .
  159. Contreras Garcia, J; Yang, WT; Johnson, ER, Analysis of hydrogen-bond interaction potentials from the electron density: Integration of noncovalent interaction regions., Journal of Physical Chemistry A, vol. 115 no. 115 (2011), pp. 12983-12990 [21786796], [doi] [abs] .
  160. Contreras García, J; Keinan, S; Beratan, DN; Yang, W; Johnson, ER; Chaudret, R, NCIPLOT: a program for plotting non-covalent interaction regions, J. Chem. Theory Comput., vol. 7 no. 7 (2011), pp. 625-632 [21516178], [doi] [abs] .
  161. Lee, W; Zeng, X; Zhou, H-X; Bennett, V; Yang, W; Marszalek, PE, Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations., J Biol Chem, vol. 285 no. 49 (December, 2010), pp. 38167-38172 [20870713], [doi] [abs] .
  162. Cui, G; Yang, W, Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations, Molecular Physics, vol. 108 no. 19-20 (October, 2010), pp. 2745-2750, Informa UK Limited [doi] [abs] .
  163. Johnson, ER; Yang, W; Davidson, ER, Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness., The Journal of chemical physics, vol. 133 no. 16 (October, 2010), pp. 164107 [repository], [doi] [abs] .
  164. Cui, G; Fang, W; Yang, W, Efficient construction of nonorthogonal localized molecular orbitals in large systems., The journal of physical chemistry. A, vol. 114 no. 33 (August, 2010), pp. 8878-8883 [20550205], [doi] [abs] .
  165. Hu, X; Hu, H; Beratan, DN; Yang, W, A gradient-directed Monte Carlo approach for protein design., Journal of computational chemistry, vol. 31 no. 11 (August, 2010), pp. 2164-2168 [20186860], [doi] [abs] .
  166. Heaton-Burgess, T; Yang, W, Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers., The Journal of chemical physics, vol. 132 no. 23 (June, 2010), pp. 234113 [20572695], [doi] [abs] .
  167. Ke, SH; Liu, R; Yang, W; Baranger, HU, Time-Dependent Transport Through Molecular Junctions, J. Chem. Phys., vol. 132 no. 23 (June, 2010), pp. 234105 [20572687], [doi] [abs] .
  168. Johnson, ER; Keinan, S; Mori-Sánchez, P; Contreras-García, J; Cohen, AJ; Yang, W, Revealing noncovalent interactions., Journal of the American Chemical Society, vol. 132 no. 18 (May, 2010), pp. 6498-6506 [20394428], [doi] [abs] .
  169. Chen, Z; Concepcion, JJ; Hu, X; Yang, W; Hoertz, PG; Meyer, TJ, Concerted O atom-proton transfer in the O-O bond forming step in water oxidation., Proceedings of the National Academy of Sciences of the United States of America, vol. 107 no. 16 (April, 2010), pp. 7225-7229 [doi] [abs] .
  170. Zheng, X; Ke, S-H; Yang, W, Conductive junctions with parallel graphene sheets., The Journal of chemical physics, vol. 132 no. 11 (March, 2010), pp. 114703 [20331312], [doi] [abs] .
  171. Hu, H; Yang, W, Elucidating solvent contributions to solution reactions with ab initio QM/MM methods., The journal of physical chemistry. B, vol. 114 no. 8 (March, 2010), pp. 2755-2759 [repository], [doi] [abs] .
  172. Hu, X; Yang, W, Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function., The Journal of chemical physics, vol. 132 no. 5 (February, 2010), pp. 054109 [20136307], [doi] [abs] .
  173. Zeng, X; Hu, H; Zhou, H-X; Marszalek, PE; Yang, W, Equilibrium sampling for biomolecules under mechanical tension., Biophysical journal, vol. 98 no. 4 (February, 2010), pp. 733-740 [20159170], [doi] [abs] .
  174. Cui, G; Fang, W; Yang, W, Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals., Physical chemistry chemical physics : PCCP, vol. 12 no. 2 (January, 2010), pp. 416-421 [20023819], [doi] [abs] .
  175. Hu, X; Xiao, D; Keinan, S; Asselberghs, I; Therien, MJ; Clays, K; Yang, W; Beratan, DN, Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules, J. Phys. Chem. C, vol. 114 no. 114 (2010), pp. 2349-2359, American Chemical Society (ACS) [repository], [doi] [abs] .
  176. Hammill, JT; Contreras García, J; Virshup, AM; Beratan, DN; Yang, W; Wipf, P, Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones, Tetrahedron, vol. 66 no. 66 (2010), pp. 5852-5862 [doi] [abs] .
  177. Hu, X; Beratan, DN; Yang, W, A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding., The Journal of chemical physics, vol. 131 no. 15 (October, 2009), pp. 154117 [20568857], [doi] [abs] .
  178. Balabin, IA; Yang, W; Beratan, DN, Modeling allosteric regulation in GPCRs: Toward rational structure-based drug design, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 238 (August, 2009), pp. 1 pages, AMER CHEMICAL SOC [Gateway.cgi] .
  179. Yang, W, Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 238 (August, 2009), pp. 1 pages, AMER CHEMICAL SOC .
  180. Balabin, IA; Yang, W; Beratan, DN, Coarse-grained modeling of allosteric regulation in protein receptors., Proceedings of the National Academy of Sciences of the United States of America, vol. 106 no. 34 (August, 2009), pp. 14253-14258 [19706508], [doi] [abs] .
  181. Kasper, AC; Moon, EJ; Hu, X; Park, Y; Wooten, CM; Kim, H; Yang, W; Dewhirst, MW; Hong, J, Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations., Bioorg Med Chem Lett, vol. 19 no. 14 (July, 2009), pp. 3783-3786 [19423348], [doi] [abs] .
  182. Bulat, FA; Couchman, L; Yang, W, Contact geometry and conductance of crossed nanotube junctions under pressure., Nano letters, vol. 9 no. 5 (May, 2009), pp. 1759-1763 [19331377], [doi] [abs] .
  183. Zeng, X; Hu, H; Hu, X; Yang, W, Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method., The Journal of chemical physics, vol. 130 no. 16 (April, 2009), pp. 164111 [19405565], [doi] [abs] .
  184. Parks, JM; Hu, H; Rudolph, J; Yang, W, Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations., The journal of physical chemistry. B, vol. 113 no. 15 (April, 2009), pp. 5217-5224 [19301836], [doi] [abs] .
  185. Cohen, AJ; Mori-Sánchez, P; Yang, W, Second-Order Perturbation Theory with Fractional Charges and Fractional Spins., Journal of chemical theory and computation, vol. 5 no. 4 (April, 2009), pp. 786-792 [doi] [abs] .
  186. Ke, S-H; Yang, W; Curtarolo, S; Baranger, HU, Thermopower of molecular junctions: an ab initio study., Nano letters, vol. 9 no. 3 (March, 2009), pp. 1011-1014 [19203208], [doi] [abs] .
  187. Mori-Sánchez, P; Cohen, AJ; Yang, W, Discontinuous nature of the exchange-correlation functional in strongly correlated systems., Physical review letters, vol. 102 no. 6 (February, 2009), pp. 066403 [19257614], [doi] [abs] .
  188. Rinderspacher, BC; Andzelm, J; Rawlett, A; Dougherty, J; Beratan, DN; Yang, W, Discrete optimization of electronic hyperpolarizabilities in a chemical subspace, Army Research Laboratory Publication ARL-TR-4833, vol. 5 no. 12 (2009), pp. 3321-3329 [doi] [abs] .
  189. Li, Z; Wang, CY; Ke, SH; Yang, W, “First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption, European Physical Journal B, vol. 69 no. 3 (2009), pp. 375-382, Springer Nature [doi] [abs] .
  190. Hu, X; Beratan, DN; Yang, W, Emergent strategies for inverse molecular design, Science in China B: Chemistry, vol. 52 no. 52 (2009), pp. 1769-1776, Springer Nature [doi] [abs] .
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  193. Keinan, S; Therien, MJ; Beratan, DN; Yang, W, Molecular design of porphyrin-based nonlinear optical materials., The journal of physical chemistry. A, vol. 112 no. 47 (November, 2008), pp. 12203-12207 [18973325], [doi] [abs] .
  194. Johnson, ER; Mori Sanchez, P; Cohen, AJ; Yang, WT, Delocalization errors in density functionals and implications for main-group thermochemistry, Journal of Chemical Physics, vol. 129 no. 20 (November, 2008), pp. 204112 [19045857], [doi] [abs] .
  195. Balamurugan, D; Yang, W; Beratan, DN, Exploring chemical space with discrete, gradient, and hybrid optimization methods., The Journal of chemical physics, vol. 129 no. 17 (November, 2008), pp. 174105 [19045331], [doi] [abs] .
  196. Hu, H; Boone, A; Yang, W, Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase., Journal of the American Chemical Society, vol. 130 no. 44 (November, 2008), pp. 14493-14503 [18839943], [doi] [abs] .
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  200. Ke, S-H; Yang, W; Baranger, HU, Quantum-interference-controlled molecular electronics., Nano letters, vol. 8 no. 10 (October, 2008), pp. 3257-3261 [18803424], [doi] [abs] .
  201. Xiao, D; Bulat, FA; Yang, W; Beratan, DN, A donor-nanotube paradigm for nonlinear optical materials., Nano letters, vol. 8 no. 9 (September, 2008), pp. 2814-2818 [18698728], [doi] [abs] .
  202. Keinan, S; Paquette, WD; Skoko, JJ; Beratan, DN; Yang, W; Shinde, S; Johnston, PA; Lazo, JS; Wipf, P, Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B., Organic & biomolecular chemistry, vol. 6 no. 18 (September, 2008), pp. 3256-3263 [18802630], [doi] [abs] .
  203. Cohen, AJ; Mori-Sánchez, P; Yang, W, Fractional spins and static correlation error in density functional theory., The Journal of chemical physics, vol. 129 no. 12 (September, 2008), pp. 121104 [19044996], [doi] [abs] .
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  205. Hu, X; Beratan, DN; Yang, W, A gradient-directed Monte Carlo approach to molecular design., The Journal of chemical physics, vol. 129 no. 6 (August, 2008), pp. 064102 [18715046], [doi] [abs] .
  206. Fujimoto, K; Yang, W, Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye., The Journal of chemical physics, vol. 129 no. 5 (August, 2008), pp. 054102 [18698883], [doi] [abs] .
  207. Cohen, AJ; Mori-Sánchez, P; Yang, W, Insights into current limitations of density functional theory., Science (New York, N.Y.), vol. 321 no. 5890 (August, 2008), pp. 792-794 [18687952], [doi] [abs] .
  208. Xiao, D; Yang, W; Beratan, DN, Inverse molecular design in a tight-binding framework., The Journal of chemical physics, vol. 129 no. 4 (July, 2008), pp. 044106 [18681633], [doi] [abs] .
  209. Burger, SK; Yang, WT, Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals, Journal of Physics-Condensed Matter, vol. 20 no. 29 (July, 2008), pp. 294209 [doi] [abs] .
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  213. Zeng, X; Hu, H; Hu, X; Cohen, AJ; Yang, W, Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach., The Journal of chemical physics, vol. 128 no. 12 (March, 2008), pp. 124510 [18376946], [doi] [abs] .
  214. Parks, JM; Kondru, RK; Hu, H; Beratan, DN; Yang, W, Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding., The journal of physical chemistry. B, vol. 112 no. 10 (March, 2008), pp. 3168-3176 [18271573], [doi] [abs] .
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  217. Hu, H; Yang, W, Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods., Annual review of physical chemistry, vol. 59 (January, 2008), pp. 573-601 [18393679], [doi] [abs] .
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  219. Kim, D; Lee, H; Kim, KW; Park, J; Kim, H; Kim, S; Hu, X; Yang, W; Hong, J, A general strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: substrate-controlled asymmetric total synthesis of (+)-scanlonenyne, Angewandte Chemie International Edition, vol. 47 no. 22 (2008), pp. 4200-4203 [doi] [abs] .
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  221. Liu, R; Ke, S-H; Yang, W; Baranger, HU, Cobaltocene as a spin filter., The Journal of chemical physics, vol. 127 no. 14 (October, 2007), pp. 141104 [17935378], [doi] [abs] .
  222. Ke, S-H; Baranger, HU; Yang, W, Contact transparency of nanotube-molecule-nanotube junctions., Physical review letters, vol. 99 no. 14 (October, 2007), pp. 146802 [17930697], [doi] [abs] .
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  225. Parks, JM; Hu, H; Kondru, R; Yang, W, COMP 244-Nature of ligand binding in HCV polymerase: Characterization of specific interactions from QM/MM calculations, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 234 (August, 2007), pp. 1 pages, AMER CHEMICAL SOC [Gateway.cgi] .
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  227. Hu, H; Yang, W, PHYS 301-Free energies of chemical reactions in enzyme and in solution, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 234 (August, 2007), pp. 1 pages, AMER CHEMICAL SOC .
  228. Hu, H; Lu, Z; Elstner, M; Hermans, J; Yang, W, Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state., The journal of physical chemistry. A, vol. 111 no. 26 (July, 2007), pp. 5685-5691 [17474727], [doi] [abs] .
  229. Cohen, AJ; Mori-Sánchez, P; Yang, W, Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection., The Journal of chemical physics, vol. 127 no. 3 (July, 2007), pp. 034101 [17655425], [doi] [abs] .
  230. Heaton-Burgess, T; Bulat, FA; Yang, W, Optimized effective potentials in finite basis sets., Physical review letters, vol. 98 no. 25 (June, 2007), pp. 256401 [17678039], [doi] [abs] .
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  236. Wang, W; Qiao, J; Wang, LD; Duan, LA; Zhang, DQ; Yang, WT; Qiu, Y, Synthesis, structures, and optical properties of cadmium iodide/phenethylamine hybrid materials with controlled structures and emissions, Inorganic Chemistry, vol. 46 no. 24 (2007), pp. 10252-10260 [doi] [abs] .
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  239. Hori, T; Takahashi, H; Furukawa, SI; Nakano, M; Yang, W, 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, vol. 111 no. 111 (2007), pp. 581-588 [doi] [abs] .
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  241. Burger, SK; Yang, W, Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods., The Journal of chemical physics, vol. 125 no. 24 (December, 2006), pp. 244108 [17199341], [doi] [abs] .
  242. Ping, L; Yang, W; Pedersen, LC; Negishi, M; Pedersen, LG, Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics, International Journal of Quantum Chemistry, vol. 106 no. 14 (November, 2006), pp. 2981-2998, WILEY [doi] [abs] .
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  244. Champagne, B; Bulat, FA; Yang, W; Bonness, S; Kirtman, B, Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation., The Journal of chemical physics, vol. 125 no. 19 (November, 2006), pp. 194114 [doi] [abs] .
  245. Lu, Z; Hu, H; Yang, W; Marszalek, PE, Simulating force-induced conformational transitions in polysaccharides with the SMD replica exchange method., Biophysical journal, vol. 91 no. 6 (September, 2006), pp. L57-L59 [16829559], [doi] [abs] .
  246. Zhang, Q; Lu, Z; Hu, H; Yang, W; Marszalek, PE, Direct detection of the formation of V-amylose helix by single molecule force spectroscopy., Journal of the American Chemical Society, vol. 128 no. 29 (July, 2006), pp. 9387-9393 [16848474], [doi] [abs] .
  247. Ayers, PW; Yang, W, Legendre-transform functionals for spin-density-functional theory., The Journal of chemical physics, vol. 124 no. 22 (June, 2006), pp. 224108 [doi] [abs] .
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  249. Ke, S-H; Yang, W; Baranger, HU, Nanotube-metal junctions: 2- and 3-terminal electrical transport., The Journal of chemical physics, vol. 124 no. 18 (May, 2006), pp. 181102 [16709090], [doi] [abs] .
  250. Liu, R; Ke, S-H; Baranger, HU; Yang, W, Negative differential resistance and hysteresis through an organometallic molecule from molecular-level crossing., Journal of the American Chemical Society, vol. 128 no. 19 (May, 2006), pp. 6274-6275 [16683765], [doi] [abs] .
  251. Wang, M; Lu, Z; Yang, W, Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase., The Journal of chemical physics, vol. 124 no. 12 (March, 2006), pp. 124516 [16599706], [doi] [abs] .
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  256. Cisneros, GA; Wang, M; Silinski, P; Fitzgerald, MC; Yang, W, Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase., The journal of physical chemistry. A, vol. 110 no. 2 (January, 2006), pp. 700-708 [16405343], [doi] [abs] .
  257. Liu, R; Ke, S-H; Yang, W; Baranger, HU, Organometallic molecular rectification., The Journal of chemical physics, vol. 124 no. 2 (January, 2006), pp. 024718 [16422637], [doi] [abs] .
  258. Sohn, J; Parks, JM; Buhrman, G; Brown, P; Kristjánsdóttir, K; Safi, A; Edelsbrunner, H; Yang, W; Rudolph, J, Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrate., Biochemistry, vol. 44 no. 50 (December, 2005), pp. 16563-16573 [16342947], [doi] [abs] .
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  280. Goj, LA; Cisneros, GA; Yang, W; Widenhoefer, RA, Erratum: "Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization" (Journal of Organometallic Chemistry (2003) vol. 687 (498-507) 10.1016/j.jorganchem.2003.09.046), Journal of Organometallic Chemistry, vol. 689 no. 17 (September, 2004), pp. 2845, Elsevier BV [doi] .
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  283. Wang, M; Lu, Z; Yang, W, Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method., The Journal of chemical physics, vol. 121 no. 1 (July, 2004), pp. 101-107 [15260526], [doi] [abs] .
  284. Lu, Z; Nowak, W; Lee, G; Marszalek, PE; Yang, W, Elastic properties of single amylose chains in water: a quantum mechanical and AFM study., Journal of the American Chemical Society, vol. 126 no. 29 (July, 2004), pp. 9033-9041 [15264836], [doi] [abs] .
  285. Cisneros, GA; Wang, M; Silinski, P; Fitzgerald, MC; Yang, W, The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment., Biochemistry, vol. 43 no. 22 (June, 2004), pp. 6885-6892 [15170325], [doi] [abs] .
  286. Feng, H; Bian, J; Li, L; Yang, W, An efficient method for constructing nonorthogonal localized molecular orbitals., The Journal of chemical physics, vol. 120 no. 20 (May, 2004), pp. 9458-9466 [doi] [abs] .
  287. Xie, L; Liu, H; Yang, W, Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes., The Journal of chemical physics, vol. 120 no. 17 (May, 2004), pp. 8039-8052 [doi] [abs] .
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Chapter in Book
  1. Bulat, FA; Yang, W, Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities, in Recent Progress in Orbital-free Density Functional Theory (January, 2013), pp. 13-29 [abs] .
  2. Lee, W; Marszalek, PE; Zeng, X; Yang, W, Mechanics of polysaccharides, in Molecular Manipulation with Atomic Force Microscopy (January, 2011), pp. 83-128 .
  3. Andrés Cisneros, G; Yang, W, Comparison of reaction barriers in energy and free energy for enzyme catalysis, in Challenges and Advances in Computational Chemistry and Physics, edited by D. York and T.-S. Lee, vol. 7 (January, 2009), pp. 57-78, London: Springer-Verlag [doi] [abs] .
  4. Paul W. Ayers and Weitao Yang, Density-functional theory, in Computational Medicinal Chemistry and Drug Discovery, edited by Wilfried Langenaeker (2003) .
  5. 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), pp. 332=354, Springer, New York .
  6. 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), pp. 1606-1614, World Scientific, Singapore .
  7. 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), pp. 1496-1513, John Wiley & Sons .
  8. 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), pp. 177-188, Kluwer Academic Publishers, Dordrecht .
  9. 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, vol. 8 (1993), pp. 367-372, Plenum Press, Berlin .
  10. 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), pp. 499-506, D. Reidel Publishing Company, Dordrecht, Holland .

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