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.

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 JournalFebruary,, 2016, 110(3), 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 ConferenceAugust,, 2015, 30-31, IEEE [doi] [abs].

  3. Scholl, ZN; Yang, W; Marszalek, P, "N-terminal Domain Of Luciferase Controls Misfolding Avoidance", PROTEIN SCIENCEJuly,, 2014, 23, 249-249, WILEY-BLACKWELL.

  4. Scholl, ZN; Yang, W; Marszalek, PE, "N-Terminal Domain of Luciferase Controls Misfolding Avoidance", Biophysical JournalJanuary,, 2014, 106(2), 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 SOCIETYSeptember,, 2013, 246, 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 JournalJanuary,, 2013, 104(2), 512a-512a, Elsevier BV [Gateway.cgi], [doi].

  7. Yang, W, "Progress in exchange-correlation energy functionals", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYAugust,, 2011, 242, 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 SOCIETYAugust,, 2008, 236, 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 SOCIETYAugust,, 2007, 234, 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 SOCIETYAugust,, 2004, 228, 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 lettersMarch,, 2024, 15(10), 2757-2764 [doi] [abs].

  2. Chen, Z; Yang, W, "Development of a machine learning finite-range nonlocal density functional.", The Journal of chemical physicsJanuary,, 2024, 160(1), 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. ASeptember,, 2023, 127(37), 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 computationAugust,, 2023, 19(15), 5142-5150 [doi] [abs].

  5. Ayers, PW; Chattaraj, PK; Liu, S; Ruedenberg, K; Yang, W, "Robert Ghormley Parr: September 22, 1921–March 27, 2017", ResonanceJuly,, 2023, 28(7), 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 physicsJuly,, 2023, 159(2), 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 lettersApril,, 2023, 14(13), 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 : PCCPDecember,, 2022, 24(47), 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 computationDecember,, 2022, 18(12), 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.", BiomacromoleculesDecember,, 2022, 23(12), 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 computationNovember,, 2022, 18(11), 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 lettersOctober,, 2022, 13(40), 9372-9380 [doi] [abs].

  13. Mahler, A; Williams, J; Su, NQ; Yang, W, "Localized orbital scaling correction for periodic systems.", Physical review. BJuly,, 2022, 106(3), 035147 [doi] [abs].

  14. Yu, J; Su, NQ; Yang, W, "Describing Chemical Reactivity with Frontier Molecular Orbitalets.", JACS AuJune,, 2022, 2(6), 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 computationMay,, 2022, 18(5), 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 physicsMay,, 2022, 156(17), 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 physicsApril,, 2022, 156(15), 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 computationFebruary,, 2022, 18(2), 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 lettersJanuary,, 2022, 13(3), 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 physicsDecember,, 2021, 155(21), 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 SocSeptember,, 2021, 143(34), 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 lettersAugust,, 2021, 12(30), 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 lettersJuly,, 2021, 12(26), 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 physicsFebruary,, 2021, 154(5), 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 discussionsDecember,, 2020, 224, 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 journalDecember,, 2020, 119(11), 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 lettersDecember,, 2020, 11(23), 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 discussionsDecember,, 2020, 224, 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 discussionsDecember,, 2020, 224, 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 SocietySeptember,, 2020, 142(39), 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 SocMay,, 2020, 142(20), 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)May,, 2020, 26(25), 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. BApril,, 2020, 124(16), 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 lettersFebruary,, 2020, 11(4), 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 nanoFebruary,, 2020, 14(2), 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 chemistryJanuary,, 2020, 8, 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 FrontiersOctober,, 2019, 6(19), 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 lettersMay,, 2019, 10(10), 2538-2545 [doi] [abs].

  39. Mei, Y; Yang, W, "Charge transfer excitation energies from ground state density functional theory calculations.", The Journal of chemical physicsApril,, 2019, 150(14), 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 ChemistryApril,, 2019, 8(4), 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. AApril,, 2019, 123(14), 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 lettersFebruary,, 2019, 10(3), 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 computationFebruary,, 2019, 15(2), 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. BJanuary,, 2019, 123(4), 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. AJanuary,, 2019, 123(3), 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 computationDecember,, 2018, 14(12), 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 BNovember,, 2018, 91(11) [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 computationSeptember,, 2018, 14(9), 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 AmericaSeptember,, 2018, 115(39), 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 lettersJuly,, 2018, 9(14), 4029-4036 [doi] [abs].

  51. Wang, H; Yang, W, "Force Field for Water Based on Neural Network.", The journal of physical chemistry lettersJune,, 2018, 9(12), 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 computationJune,, 2018, 14(6), 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 PhysicsApril,, 2018, 116(7-8), 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 ReviewMarch,, 2018, 5(2), 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 sinicaMarch,, 2018, 34(6), 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 lettersMarch,, 2018, 18(3), 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 computationMarch,, 2018, 14(3), 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 CJanuary,, 2018, 122(48), 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 AJanuary,, 2018, 6(31), 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 SocietyNovember,, 2017, 139(45), 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 lettersOctober,, 2017, 8(19), 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 physicsOctober,, 2017, 147(13), 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 physicsOctober,, 2017, 147(16), 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 computationSeptember,, 2017, 13(9), 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 lettersSeptember,, 2017, 8(18), 4479-4485 [doi] [abs].

  66. Ayers, P; Yang, W, "Robert G. Parr (1921-2017).", Angewandte Chemie (International ed. in English)August,, 2017, 56(36), 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 lettersJuly,, 2017, 8(14), 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 physicsJune,, 2017, 146(21), 214109 [doi] [abs].

  69. Scholl, ZN; Yang, W; Marszalek, PE, "Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase.", Biophysical journalMay,, 2017, 112(9), 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 physicsMarch,, 2017, 146(12), 124104 [doi] [abs].

  71. Lewis, CA; Shen, L; Yang, W; Wolfenden, R, "Three Pyrimidine Decarboxylations in the Absence of a Catalyst.", BiochemistryMarch,, 2017, 56(10), 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 AmericaMarch,, 2017, 114(11), 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 CommunicationsFebruary,, 2017, 8, 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 physicsFebruary,, 2017, 146(7), 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 SocietyDecember,, 2016, 138(51), 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 physicsOctober,, 2016, 145(14), 144105 [doi] [abs].

  77. Shen, L; Wu, J; Yang, W, "Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.", Journal of chemical theory and computationOctober,, 2016, 12(10), 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 AmericaAugust,, 2016, 113(35), 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 chemistryAugust,, 2016, 291(35), 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 lettersJuly,, 2016, 7(13), 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 physicsJune,, 2016, 144(22), 224107 [doi] [abs].

  82. Yang, Y; Burke, K; Yang, W, "Accurate atomic quantum defects from particle-particle random phase approximation", Molecular PhysicsApril,, 2016, 114(7-8), 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 computationApril,, 2016, 12(4), 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 computationApril,, 2016, 12(4), 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 physicsDecember,, 2015, 143(22), 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 ChemistryDecember,, 2015, 58(12), 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. AMay,, 2015, 119(20), 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 physicsApril,, 2015, 142(15), 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 computationMarch,, 2015, 11(3), 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 modelingMarch,, 2015, 55(3), 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 nanoFebruary,, 2015, 9(2), 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 lettersFebruary,, 2015, 114(5), 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 ChemistryJanuary,, 2015, 290(2), 883, American Society for Biochemistry & Molecular Biology (ASBMB) [doi].

  94. Zhang, D; Peng, D; Zhang, P; Yang, W, "Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.", Physical chemistry chemical physics : PCCPJanuary,, 2015, 17(2), 1025-1038 [doi] [abs].

  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 physicsDecember,, 2014, 141(21), 214102 [doi] [abs].

  96. Guo, H; Xie, D; Yang, W, "A tribute to Guosen Yan", Theoretical Chemistry AccountsDecember,, 2014, 133(12), 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. AOctober,, 2014, 118(39), 9201-9211 [doi] [abs].

  98. Scholl, ZN; Yang, W; Marszalek, PE, "Chaperones rescue luciferase folding by separating its domains.", The Journal of biological chemistryOctober,, 2014, 289(41), 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 PhysicsSeptember,, 2014, 141(12), 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 lettersAugust,, 2014, 3(8), 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 physicsJuly,, 2014, 141(2), 024119 [doi] [abs].

  102. Yang, W, "Preface: Special topic on advances in density functional theory.", The Journal of chemical physicsMay,, 2014, 140(18), 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 physicsMay,, 2014, 140(18), 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 physicsMay,, 2014, 140(18), 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 computationMay,, 2014, 10(5), 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 LettersFebruary,, 2014, 14(2), 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 chemistryFebruary,, 2014, 53(3), 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 physicsDecember,, 2013, 139(22), 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 physicsNovember,, 2013, 139(17), 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 physicsOctober,, 2013, 139(15), 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 : PCCPOctober,, 2013, 15(37), 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 chemistryOctober,, 2013, 34(27), 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 PhysicsSeptember,, 2013, 88(3), 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 physicsSeptember,, 2013, 139(10), 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 physicsSeptember,, 2013, 139(10), 104114 [24050335], [doi] [abs].

  116. Steinmann, SN; Yang, W, "Wave function methods for fractional electrons.", The Journal of chemical physicsAugust,, 2013, 139(7), 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. BAugust,, 2013, 117(32), 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 physicsAugust,, 2013, 139(5), 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 physicsMay,, 2013, 138(17), 174105 [doi] [abs].

  120. Wu, P; Chaudret, R; Hu, X; Yang, W, "Noncovalent Interaction Analysis in Fluctuating Environments.", Journal of chemical theory and computationMay,, 2013, 9(5), 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 SocietyMay,, 2013, 135(19), 7296-7303 [23548177], [doi] [abs].

  122. Peng, D; Yang, W, "Fukui function and response function for nonlocal and fractional systems.", The Journal of chemical physicsMay,, 2013, 138(18), 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 chemistryApril,, 2013, 78(7), 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 physicsJanuary,, 2013, 138(4), 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 physicsDecember,, 2012, 137(21), 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 computationDecember,, 2012, 8(12), 4960-4967 [doi] [abs].

  127. Shenvi, N; Yang, W, "Achieving partial decoherence in surface hopping through phase correction.", The Journal of chemical physicsDecember,, 2012, 137(22), 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 : PCCPDecember,, 2012, 14(46), 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 computationNovember,, 2012, 8(11), 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 physicsSeptember,, 2012, 137(10), 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 physicsSeptember,, 2012, 137(11), 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 AmericaSeptember,, 2012, 109(39), 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 computationAugust,, 2012, 8(8), 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 : PCCPJune,, 2012, 14(21), 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. BJune,, 2012, 116(23), 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 PhysicsMay,, 2012, 110(9-10), 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 CMay,, 2012, 116(17), 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 physicsMay,, 2012, 136(20), 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 PhysicsApril,, 2012, 85(4), 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 physicsApril,, 2012, 136(14), 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 JMarch,, 2012, 102(5), 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 : PCCPFebruary,, 2012, 14(6), 1827-1845 [doi] [abs].

  143. Yang, W; Mori-Sanchez, P; Cohen, AJ, "Insight and progress in density functional theory", AIP Conference ProceedingsJanuary,, 2012, 1504, 605-606, AIP [doi] [abs].

  144. Cohen, AJ; Mori-Sánchez, P; Yang, W, "Challenges for density functional theory", Chemical Reviews, 2012, 112(1), 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, 2012, 5(1), 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, 2012, 8(4), 1314-1324, American Chemical Society (ACS) [doi] [abs].

  147. Shenvi, N; Yang, W, "An algebraic operator approach to electronic structure.", The Journal of chemical physicsDecember,, 2011, 135(24), 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 AbstractsAugust,, 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 physicsJuly,, 2011, 135(2), 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 physicsMay,, 2011, 134(20), 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 physicsApril,, 2011, 134(14), 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 ChemistryMarch,, 2011, 286(10), 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 physicsJanuary,, 2011, 134(4), 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 SocietyJanuary,, 2011, 133(3), 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, 2011, 107(107), 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, 2011, 2(2), 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, 2011, 5(5), 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, 2011, 115(115), 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, 2011, 115(115), 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., 2011, 7(7), 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 ChemDecember,, 2010, 285(49), 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 PhysicsOctober,, 2010, 108(19-20), 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 physicsOctober,, 2010, 133(16), 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. AAugust,, 2010, 114(33), 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 chemistryAugust,, 2010, 31(11), 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 physicsJune,, 2010, 132(23), 234113 [20572695], [doi] [abs].

  167. Ke, SH; Liu, R; Yang, W; Baranger, HU, "Time-Dependent Transport Through Molecular Junctions", J. Chem. Phys.June,, 2010, 132(23), 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 SocietyMay,, 2010, 132(18), 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 AmericaApril,, 2010, 107(16), 7225-7229 [doi] [abs].

  170. Zheng, X; Ke, S-H; Yang, W, "Conductive junctions with parallel graphene sheets.", The Journal of chemical physicsMarch,, 2010, 132(11), 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. BMarch,, 2010, 114(8), 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 physicsFebruary,, 2010, 132(5), 054109 [20136307], [doi] [abs].

  173. Zeng, X; Hu, H; Zhou, H-X; Marszalek, PE; Yang, W, "Equilibrium sampling for biomolecules under mechanical tension.", Biophysical journalFebruary,, 2010, 98(4), 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 : PCCPJanuary,, 2010, 12(2), 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, 2010, 114(114), 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, 2010, 66(66), 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 physicsOctober,, 2009, 131(15), 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 SOCIETYAugust,, 2009, 238, 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 SOCIETYAugust,, 2009, 238, 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 AmericaAugust,, 2009, 106(34), 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 LettJuly,, 2009, 19(14), 3783-3786 [19423348], [doi] [abs].

  182. Bulat, FA; Couchman, L; Yang, W, "Contact geometry and conductance of crossed nanotube junctions under pressure.", Nano lettersMay,, 2009, 9(5), 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 physicsApril,, 2009, 130(16), 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. BApril,, 2009, 113(15), 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 computationApril,, 2009, 5(4), 786-792 [doi] [abs].

  186. Ke, S-H; Yang, W; Curtarolo, S; Baranger, HU, "Thermopower of molecular junctions: an ab initio study.", Nano lettersMarch,, 2009, 9(3), 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 lettersFebruary,, 2009, 102(6), 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, 2009, 5(12), 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, 2009, 69(3), 375-382, Springer Nature [doi] [abs].

  190. Hu, X; Beratan, DN; Yang, W, "Emergent strategies for inverse molecular design", Science in China B: Chemistry, 2009, 52(52), 1769-1776, Springer Nature [doi] [abs].

  191. Hu, H; Yang, WT, "Development and application of ab initio qm/mm methods for mechanistic simulation of reactions in solution and in enzymes", Journal of Molecular Structure-Theochem, 2009, 898(1-3), 17-30 [doi] [abs].

  192. Cohen, AJ; Mori Sanchez, P; Yang, WT, "Second-order perturbation theory with fractional charges and fractional spins", Journal of Chemical Theory and Computation, 2009, 5(5), 786-792 [doi] [abs].

  193. Keinan, S; Therien, MJ; Beratan, DN; Yang, W, "Molecular design of porphyrin-based nonlinear optical materials.", The journal of physical chemistry. ANovember,, 2008, 112(47), 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 PhysicsNovember,, 2008, 129(20), 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 physicsNovember,, 2008, 129(17), 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 SocietyNovember,, 2008, 130(44), 14493-14503 [18839943], [doi] [abs].

  197. Heaton Burgess, T; Yang, WT, "Optimized effective potentials from arbitrary basis sets", Journal of Chemical PhysicsNovember,, 2008, 129, 194102.

  198. Heaton-Burgess, T; Yang, W, "Optimized effective potentials from arbitrary basis sets.", The Journal of chemical physicsNovember,, 2008, 129(19), 194102 [19026040], [doi] [abs].

  199. Parks, JM; Hu, H; Cohen, AJ; Yang, W, "A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.", The Journal of chemical physicsOctober,, 2008, 129(15), 154106 [19045175], [doi] [abs].

  200. Ke, S-H; Yang, W; Baranger, HU, "Quantum-interference-controlled molecular electronics.", Nano lettersOctober,, 2008, 8(10), 3257-3261 [18803424], [doi] [abs].

  201. Xiao, D; Bulat, FA; Yang, W; Beratan, DN, "A donor-nanotube paradigm for nonlinear optical materials.", Nano lettersSeptember,, 2008, 8(9), 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 chemistrySeptember,, 2008, 6(18), 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 physicsSeptember,, 2008, 129(12), 121104 [19044996], [doi] [abs].

  204. Li, Z; Wang, CY; Zhang, X; Ke, SH; Yang, WT, "Transport properties of an armchair carbon nanotube with a double vacancy under stretching", Journal of Physics-Condensed MatterAugust,, 2008, 20(34), 345225, IOP Publishing [doi] [abs].

  205. Hu, X; Beratan, DN; Yang, W, "A gradient-directed Monte Carlo approach to molecular design.", The Journal of chemical physicsAugust,, 2008, 129(6), 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 physicsAugust,, 2008, 129(5), 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.)August,, 2008, 321(5890), 792-794 [18687952], [doi] [abs].

  208. Xiao, D; Yang, W; Beratan, DN, "Inverse molecular design in a tight-binding framework.", The Journal of chemical physicsJuly,, 2008, 129(4), 044106 [18681633], [doi] [abs].

  209. Burger, SK; Yang, WT, "Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals", Journal of Physics-Condensed MatterJuly,, 2008, 20(29), 294209 [doi] [abs].

  210. Li, Z; Wang, CY; Zhang, X; Ke, SH; Yang, W, "First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain", Journal of Applied PhysicsJune,, 2008, 103(11), 113714-113714, AIP Publishing [doi] [abs].

  211. Bulat, FA; Ke, SH; Yang, W; Couchman, L, "Lead-molecule coupling effects on the distortion-dependent conductance of carbon nanotubes", Physical Review B - Condensed Matter and Materials PhysicsApril,, 2008, 77(15), American Physical Society (APS) [doi] [abs].

  212. Mori-Sánchez, P; Cohen, AJ; Yang, W, "Localization and delocalization errors in density functional theory and implications for band-gap prediction.", Physical review lettersApril,, 2008, 100(14), 146401 [18518055], [doi] [abs].

  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 physicsMarch,, 2008, 128(12), 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. BMarch,, 2008, 112(10), 3168-3176 [18271573], [doi] [abs].

  215. Cohen, AJ; Mori Sanchez, P; Yang, WT, "Fractional charge perspective on the band gap in density-functional theory", Physical Review BMarch,, 2008, 77(11), 115123, American Physical Society (APS) [doi] [abs].

  216. Heaton-Burgess, T; Cohen, AJ; Yang, W; Davidson, ER, "Size extensivity of the direct optimized effective potential method.", The Journal of chemical physicsMarch,, 2008, 128(11), 114702 [18361596], [doi] [abs].

  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 chemistryJanuary,, 2008, 59, 573-601 [18393679], [doi] [abs].

  218. Hu, H; Lu, Z; Parks, JM; Burger, SK; Yang, W, "Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.", The Journal of chemical physicsJanuary,, 2008, 128(3), 034105 [18205486], [doi] [abs].

  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, 2008, 47(22), 4200-4203 [doi] [abs].

  220. Bulat, FA; Heaton-Burgess, T; Cohen, AJ; Yang, W, "Optimized effective potentials from electron densities in finite basis sets.", The Journal of chemical physicsNovember,, 2007, 127(17), 174101 [17994801], [doi] [abs].

  221. Liu, R; Ke, S-H; Yang, W; Baranger, HU, "Cobaltocene as a spin filter.", The Journal of chemical physicsOctober,, 2007, 127(14), 141104 [17935378], [doi] [abs].

  222. Ke, S-H; Baranger, HU; Yang, W, "Contact transparency of nanotube-molecule-nanotube junctions.", Physical review lettersOctober,, 2007, 99(14), 146802 [17930697], [doi] [abs].

  223. Ke, S-H; Baranger, HU; Yang, W, "Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.", The Journal of chemical physicsOctober,, 2007, 127(14), 144107 [17935386], [doi] [abs].

  224. Burger, SK; Yang, W, "Sequential quadratic programming method for determining the minimum energy path.", The Journal of chemical physicsOctober,, 2007, 127(16), 164107 [17979319], [doi] [abs].

  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 SOCIETYAugust,, 2007, 234, 1 pages, AMER CHEMICAL SOC [Gateway.cgi].

  226. Zeng, X; Hu, H; Yang, W, "PHYS 124-QM/MM calculation of electron transfer process: Fractional number of electrons approach", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYAugust,, 2007, 234, 1 pages, AMER CHEMICAL SOC.

  227. Hu, H; Yang, W, "PHYS 301-Free energies of chemical reactions in enzyme and in solution", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYAugust,, 2007, 234, 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. AJuly,, 2007, 111(26), 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 physicsJuly,, 2007, 127(3), 034101 [17655425], [doi] [abs].

  230. Heaton-Burgess, T; Bulat, FA; Yang, W, "Optimized effective potentials in finite basis sets.", Physical review lettersJune,, 2007, 98(25), 256401 [17678039], [doi] [abs].

  231. Cohen, AJ; Mori-Sánchez, P; Yang, W, "Development of exchange-correlation functionals with minimal many-electron self-interaction error.", The Journal of chemical physicsMay,, 2007, 126(19), 191109 [17523789], [doi] [abs].

  232. Ke, S-H; Baranger, HU; Yang, W, "Role of the exchange-correlation potential in ab initio electron transport calculations.", The Journal of chemical physicsMay,, 2007, 126(20), 201102 [17552745], [doi] [abs].

  233. Hu, H; Lu, Z; Yang, W, "QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.", Journal of chemical theory and computationMarch,, 2007, 3(2), 390-406 [19079734], [doi] [abs].

  234. Keinan, S; Hu, X; Beratan, DN; Yang, W, "Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.", The journal of physical chemistry. AJanuary,, 2007, 111(1), 176-181 [17201401], [doi] [abs].

  235. Heaton-Burgess, T; Ayers, P; Yang, W, "Spin-potential functional formalism for current-carrying noncollinear magnetic systems.", Physical review lettersJanuary,, 2007, 98(3), 036403 [17358702], [doi] [abs].

  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, 2007, 46(24), 10252-10260 [doi] [abs].

  237. Ke, SH; Baranger, HU; Yang, W, "Role of the exchange-correlation potential in ab initio electron transport calculations", Journal of Chemical Physics, 2007, 126(20), 201102/1-201102/4 [17552745], [doi] [abs].

  238. Hu, H; Lu, Z; Yang, W, "Fitting molecular electrostatic potentials from quantum mechanical calculations", Journal of Chemical Theory and Computation, 2007, 3(3), 1004-1013 [doi] [abs].

  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, 2007, 111(111), 581-588 [doi] [abs].

  240. Ke, SH; Baranger, HU; Yang, W, "Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics", Journal of Computational and Theoretical NanoscienceDecember,, 2006, 3(5), 819-823, American Scientific Publishers [doi] [abs].

  241. Burger, SK; Yang, W, "Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods.", The Journal of chemical physicsDecember,, 2006, 125(24), 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 ChemistryNovember,, 2006, 106(14), 2981-2998, WILEY [doi] [abs].

  243. Mori-Sánchez, P; Cohen, AJ; Yang, W, "Many-electron self-interaction error in approximate density functionals.", The Journal of chemical physicsNovember,, 2006, 125(20), 201102 [17144681], [doi] [abs].

  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 physicsNovember,, 2006, 125(19), 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 journalSeptember,, 2006, 91(6), 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 SocietyJuly,, 2006, 128(29), 9387-9393 [16848474], [doi] [abs].

  247. Ayers, PW; Yang, W, "Legendre-transform functionals for spin-density-functional theory.", The Journal of chemical physicsJune,, 2006, 124(22), 224108 [doi] [abs].

  248. Burger, SK; Yang, W, "A combined explicit-implicit method for high accuracy reaction path integration.", The Journal of chemical physicsJune,, 2006, 124(22), 224102, AMER INST PHYSICS [16784258], [doi] [abs].

  249. Ke, S-H; Yang, W; Baranger, HU, "Nanotube-metal junctions: 2- and 3-terminal electrical transport.", The Journal of chemical physicsMay,, 2006, 124(18), 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 SocietyMay,, 2006, 128(19), 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 physicsMarch,, 2006, 124(12), 124516 [16599706], [doi] [abs].

  252. Mori-Sánchez, P; Cohen, AJ; Yang, W, "Self-interaction-free exchange-correlation functional for thermochemistry and kinetics.", The Journal of chemical physicsMarch,, 2006, 124(9), 91102 [16526838], [doi] [abs].

  253. Wang, M; Hu, X; Beratan, DN; Yang, W, "Designing molecules by optimizing potentials.", Journal of the American Chemical SocietyMarch,, 2006, 128(10), 3228-3232 [16522103], [doi] [abs].

  254. Hori, T; Takahashi, H; Nakano, M; Nitta, T; Yang, W, "A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution", Chemical Physics LettersFebruary,, 2006, 419(1-3), 240-244, Elsevier BV [doi] [abs].

  255. Burger, SK; Yang, W, "Quadratic string method for determining the minimum-energy path based on multiobjective optimization.", The Journal of chemical physicsFebruary,, 2006, 124(5), 054109 [16468853], [doi] [abs].

  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. AJanuary,, 2006, 110(2), 700-708 [16405343], [doi] [abs].

  257. Liu, R; Ke, S-H; Yang, W; Baranger, HU, "Organometallic molecular rectification.", The Journal of chemical physicsJanuary,, 2006, 124(2), 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.", BiochemistryDecember,, 2005, 44(50), 16563-16573 [16342947], [doi] [abs].

  259. Liu, R; Ke, S-H; Baranger, HU; Yang, W, "Organometallic spintronics: dicobaltocene switch.", Nano lettersOctober,, 2005, 5(10), 1959-1962 [16218717], [doi] [abs].

  260. Wu, Q; Cohen, AJ; Yang, W, "Analytic energy gradients of the optimized effective potential method.", The Journal of chemical physicsOctober,, 2005, 123(13), 134111 [16223279], [doi] [abs].

  261. Ke, S-H; Baranger, HU; Yang, W, "Models of electrodes and contacts in molecular electronics.", The Journal of chemical physicsSeptember,, 2005, 123(11), 114701 [16392577], [doi] [abs].

  262. Mori-Sánchez, P; Wu, Q; Yang, W, "Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.", The Journal of chemical physicsAugust,, 2005, 123(6), 62204 [abs].

  263. Mori-Sánchez, P; Wu, Q; Yang, W, "Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.", The Journal of chemical physicsAugust,, 2005, 123(6), 62204 [16122290], [doi] [abs].

  264. Bulat, FA; Toro-Labbé, A; Champagne, B; Kirtman, B; Yang, W, "Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation.", The Journal of chemical physicsJuly,, 2005, 123(1), 014319 [doi] [abs].

  265. Hu, H; Yang, W, "Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.", The Journal of chemical physicsJuly,, 2005, 123(4), 041102 [16095339], [doi] [abs].

  266. Getty, SA; Engtrakul, C; Wang, L; Liu, R; Ke, SH; Baranger, HU; Yang, W; Fuhrer, MS; Sita, LR, "Near-perfect conduction through a ferrocene-based molecular wire", Physical Review B - Condensed Matter and Materials PhysicsJune,, 2005, 71(24), American Physical Society (APS) [doi] [abs].

  267. Cisneros, GA; Liu, H; Lu, Z; Yang, W, "Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods.", The Journal of chemical physicsMarch,, 2005, 122(11), 114502 [15836224], [doi] [abs].

  268. Ke, S-H; Baranger, HU; Yang, W, "Contact atomic structure and electron transport through molecules.", The Journal of chemical physicsFebruary,, 2005, 122(7), 074704 [15743262], [doi] [abs].

  269. Liu, R; Ke, S-H; Baranger, HU; Yang, W, "Intermolecular effect in molecular electronics.", The Journal of chemical physicsJanuary,, 2005, 122(4), 44703 [15740279], [doi] [abs].

  270. 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.

  271. Ullmo, D; Jiang, H; Yang, W; Baranger, HU, "Interactions and Broken Time-Reversal Symmetry in Chaotic Quantum Dots", Phys. Rev. B, 2005, 71(20), 201310(R), American Physical Society (APS) [doi] [abs].

  272. Wu, Q; Cohen, AJ; Yang, W, "Analytic energy gradients of the optimized effective potential method", J. Chem. Phys., 2005, 123(134111/1-134111/10), 134111 [16223279], [doi] [abs].

  273. Bulat, FA; Toro-Labbe, A; Champagne, B; Kirtman, B; Yang, W, "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.

  274. Wu, Q; Cohen, AJ; Yang, W, "Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials", Mol. Phys., 2005, 103(6-8), 711-717, Informa UK Limited [doi] [abs].

  275. Ke, SH; Baranger, HU; Yang, W, "Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift", Phys. Rev. B, 2005, 71(11), 113401, cond-mat/046640 [doi] [abs].

  276. Ke, S-H; Baranger, H; Yang, W, ""Contact Atomic Structure and Electron Transport Through Molecules"", J. Chem. Phys., 2005, 122(7), 114502/1-114502/7 [15743262], [doi] [abs].

  277. Ulmo, D; Jiang, H; Yang, W; Baranger, H, ""Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots"", Phys. Rev. B., Rapid Communication, 2005, 71(20), 201310/1-201310/4 [doi] [abs].

  278. Jiang, H; Ullmo, D; Yang, W; Baranger, HU, "Scrambling and Gate Effects in Realistic Quantum Dots", Phys. Rev. B, 2005, 71(8), 085313, (cond-mat/0405262) [0405262v2], [doi] [abs].

  279. Ke, S-H; Baranger, HU; Yang, W, "Molecular conductance: chemical trends of anchoring groups.", Journal of the American Chemical SocietyDecember,, 2004, 126(48), 15897-15904 [15571415], [doi] [abs].

  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 ChemistrySeptember,, 2004, 689(17), 2845, Elsevier BV [doi].

  281. Jiang, H; Yang, W, "Conjugate-gradient optimization method for orbital-free density functional calculations.", The Journal of chemical physicsAugust,, 2004, 121(5), 2030-2036 [15260756], [doi] [abs].

  282. Lu, Z; Yang, W, "Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.", The Journal of chemical physicsJuly,, 2004, 121(1), 89-100 [15260525], [doi] [abs].

  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 physicsJuly,, 2004, 121(1), 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 SocietyJuly,, 2004, 126(29), 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.", BiochemistryJune,, 2004, 43(22), 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 physicsMay,, 2004, 120(20), 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 physicsMay,, 2004, 120(17), 8039-8052 [doi] [abs].

  288. Yang, W; Ayers, PW; Wu, Q, "Potential functionals: dual to density functionals and solution to the v-representability problem.", Physical review lettersApril,, 2004, 92(14), 146404 [15089563], [doi] [abs].

  289. Jiang, H; Ullmo, D; Yang, W; Baranger, HU, "Electron-Electron Interactions in Isolated and Realistic Quantum Dots: A Density Functional Theory Study", Phys. Rev. B, 2004, 69(23), 235326, American Physical Society (APS) [doi] [abs].

  290. Ke, SH; Baranger, HU; Yang, W, "Electron Transport Through Molecules: Self-Consistent and Non-Self-Consistent Approaches", Phys. Rev. B, 2004, 70(8), 085410, American Physical Society (APS) [doi] [abs].

  291. Cohen, A; Wu, Q; Yang, W, ""Calculation of Nuclear Magnetic Resonance Sheilding Constants Using Potential Based Methods"", Chem. Phys. Lett., 2004, 399(1-3), 84-88, Elsevier BV [doi] [abs].

  292. Wang, M; Lu, Z; Yang, W, ""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(1), 101-107 [15260526], [doi] [abs].

  293. Lu, Z; Yang, W, ""Reaction Path Potential for Complex Systems Derived From ab initioqm/mm Calculations"", J. Chem. Phys., 2004, 121(1), 89-100 [15260525], [doi] [abs].

  294. Liu, H; Lu, Z; Cisneros, GA; Yang, W, ""Parallel Iterative Reaction Path Optimization in ab initio Quantum Mechanical/Molecular Mechanical Modeling of Enzyme Reaction"", J. Chem. Phys., 2004, 121(2), 697-706 [doi] [abs].

  295. Lu, Z; Nowak, W; Lee, G; Marszalek, P; Yang, W, ""Elastic Properties of Single Amylose Chains in Water"", J. Am. Chem. Soc., 2004, 126(29), 9033-9041 [15264836], [doi] [abs].

  296. Ullmo, D; Jiang, H; Yang, W; Baranger, HU, "Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots", Phys. Rev. B, 2004, 70(20), 205309, American Physical Society (APS) [doi] [abs].

  297. WU, QIN; YANG, W, "ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY", Journal of Theoretical and Computational ChemistryDecember,, 2003, 02(04), 627-638, World Scientific Pub Co Pte Lt [Gateway.cgi], [doi] [abs].

  298. Jiang, H; Baranger, HU; Yang, W, "Density Functional Theory Simulation of Large Quantum Dots", Phys. Rev. BOctober,, 2003, 68(16), 165337-165337, American Physical Society [Gateway.cgi], [doi] [abs].

  299. Ke, S-H; Baranger, HU; Yang, W, "Addition energies of fullerenes and carbon nanotubes as quantum dots: the role of symmetry.", Physical review lettersSeptember,, 2003, 91(11), 116803, AMER PHYSICAL SOC [14525451], [doi] [abs].

  300. Cisneros, GA; Liu, H; Zhang, Y; Yang, W, "Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase.", Journal of the American Chemical SocietyAugust,, 2003, 125(34), 10384-10393 [12926963], [doi] [abs].

  301. Jiang, H; Baranger, HU; Yang, W, "Spin and conductance-peak-spacing distributions in large quantum dots: a density-functional theory study.", Physical review lettersJanuary,, 2003, 90(2), 026806 [12570571], [doi] [abs].

  302. Laurel A Goj, A; 233, ; Yang, SCW; Widenhoefer, RA, "Dramatic effect of homoallylic substitution on the rate of palladiumcatalyzed diene cycloisomerization", Organometallic Chemistry, 2003, 687(2), 498-507, Elsevier BV [doi] [abs].

  303. Jiang, H; Baranger, HU; Yang, W, "Desnity functional theory simulation of large quantum dots", Phys. Rev. B., 2003, 68, 165337-1-165337-9.

  304. Mori-Sanchez, P; Wu, Q; Yang, W, "Accurate polymer polarizabilities with exact exchange density functional theory", J. Chem. Phys., 2003, 119(21), 11001-11004, AIP Publishing [doi] [abs].

  305. Hasegawa, JY; Ishida, M; Nakatsuji, H; Lu, Z; Yang, W, "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(3), 838-847, American Chemical Society (ACS) [doi] [abs].

  306. Wu, Q; Yang, W, "A direct optimization method for calculating density functionals and exchange correlation potentials from electron densities", J. Chem. Phys., 2003, 118(6), 2498-2509, AIP Publishing [doi] [abs].

  307. Wu, Q; Ayers, PW; Yang, W, "Density functional theory calculations with correct long range potentials", J. Chem. Phys., 2003, 119(6), 2978-2990, AIP Publishing [doi] [abs].

  308. 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.

  309. Yang, W; Wu, Q, "Direct method for optimized effective potentials in density-functional theory.", Physical review lettersSeptember,, 2002, 89(14), 143002 [12366042], [doi] [abs].

  310. Yang, W; Lee, H-W; Hellinga, H; Yang, JJ, "Structural analysis, identification, and design of calcium-binding sites in proteins.", ProteinsMay,, 2002, 47(3), 344-356 [doi] [abs].

  311. Lu, ZY; Liu, HY; Yang, WT, "A QM/MM study on the structure and catalysis mechanism of PDE4B.", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYApril,, 2002, 223, C76-C76, AMER CHEMICAL SOC.

  312. Cisneros, GA; Liu, HY; Zhang, YK; Yang, WT, "QM/MM study of the reaction mechanism of 4-oxalocrotonate tautomerase.", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYApril,, 2002, 223, C78-C78, AMER CHEMICAL SOC [Gateway.cgi].

  313. Yang, WT; Zhang, YK; Liu, HY, "Developments and applications of a DFT QM/MM free energy method for simulation of chemical reactions in enzymes.", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETYApril,, 2002, 223, C89-C89, AMER CHEMICAL SOC [Gateway.cgi].

  314. Wu, Q; Yang, W, "Empirical correction to density functional theory for van der Waals interactions", Journal of Chemical PhysicsJanuary,, 2002, 116(2), 515-524, AIP Publishing [doi] [abs].

  315. Qin Wu and Weitao Yang, "An empirical correction to density functional theory for van der waals interactions", J. Chem. Phys., 2002, 116, 515-524.

  316. Liu, H; Elstner, M; Kaxiras, E; Frauenheim, T; Hermans, J; Yang, W, "Quantum mechanics simulation of protein dynamics on long timescale.", ProteinsSeptember,, 2001, 44(4), 484-489 [11484226], [doi] [abs].

  317. 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.

  318. Baik, M-H; Silverman, JS; Yang, IV; Ropp, PA; Szalai, VA; Yang, W; Thorp, HH, "Using Density Functional Theory To Design DNA Base Analogues with Low Oxidation Potentials", The Journal of Physical Chemistry B, 2001, 105(27), 6437-6444, American Chemical Society (ACS) [doi] [abs].

  319. Enkvist, C; Zhang, Y; Yang, W, "Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional", International Journal of Quantum ChemistrySeptember,, 2000, 79(5), 325-329, WILEY [doi] [abs].

  320. Liu, H; Zhang, Y; Yang, W, "How is the active site of enolase organized to catalyze two different reaction steps?", Journal of the American Chemical SocietyJuly,, 2000, 122(28), 6560-6570, American Chemical Society (ACS) [doi] [abs].

  321. Yang, W; Zhang, Y; Ayers, PW, "Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory", Physical review lettersMay,, 2000, 84(22), 5172-5175 [10990895], [doi] [abs].

  322. Zhang, Y; Yang, W, "Perspective on "Density-functional theory for fractional particle number: Derivative discontinuities of the energy"", Theoretical Chemistry AccountsJanuary,, 2000, 103(3-4), 346-348, SPRINGER [Gateway.cgi], [doi] [abs].

  323. 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.

  324. Little, SB; Rabinowitz, JR; Wei, P; Yang, W, "A comparison of calculated and experimental geometries of crowded polycyclic aromatic hydrocarbons and their metabolites", Polycyclic Aromatic Compounds, 2000, 14(14-15), 53-61, Informa UK Limited [doi] [abs].

  325. Liu, H; Zhang, Y; Yang, W, "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.

  326. Zhang, Y; Liu, H; Yang, W, "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(8), 3483-3492, AIP Publishing [doi] [abs].

  327. Enkvist, C; Zhang, Y; Yang, W, "Density Functional Study of A Weakly Hydrogen Bonded System: the Benzene-Ammonia Complex", The International Journal of Quantum Chemistry, 2000, 79, 325-329.

  328. Liu, S; Perez-Jorda, JM; Yang, W, "Nonothorgonal Localized Molecular Orbitals in Electronic Structure Theory", J. Chem. Phys., 2000, 112(4), 1634-1644, AIP Publishing [doi] [abs].

  329. Zhang, Y; Lee, TS; Yang, W, "A pseudobond approach to combining quantum mechanical and molecular mechanical methods", Journal of Chemical PhysicsDecember,, 1999, 110(1), 46-54, AIP Publishing [doi] [abs].

  330. Zhang, Y; Lee, T; Yang, W, "A psuedo-bond approach to combining quantum mechanical and molecular mechanical methods", J. Chem. Phys., 1999, 110(1), 46-54 [doi] [abs].

  331. Lewis, JP; Liu, S; Lee, T; Yang, W, "A linear-scaling quantum mechanical investigation of cytidine deaminase", J. Comp. Phys., 1999, 151(1), 242-263 (invited article.) [doi] [abs].

  332. Yang, WT; Levy, M; Trickey, S, "Special issue: Symposium on density functional and applications (Part I of II) - Introduction", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRYAugust,, 1998, 69(3), 227-227, JOHN WILEY & SONS INC [Gateway.cgi].

  333. Acker, JC; Marks, LB; Spencer, DP; Yang, W; Avery, MA; Dodge, RK; Rosner, GL; Dewhirst, MW, "Serial in vivo observations of cerebral vasculature after treatment with a large single fraction of radiation.", Radiat ResApril,, 1998, 149(4), 350-359 [9525499], [doi] [abs].

  334. Lewis, JP; Carter, CW; Hermans, J; Pan, W; Lee, TS; Yang, WT, "Quantum mechanical methods for large biomolecular systems: Applications in the study of the cytidine deaminase enzyme", BIOPHYSICAL JOURNALFebruary,, 1998, 74(2), A132-A132, BIOPHYSICAL SOCIETY [Gateway.cgi].

  335. Zhang, Y; Yang, W, "Comment on “generalized gradient approximation made simple”", Physical Review LettersJanuary,, 1998, 80(4), 890, American Physical Society (APS) [Gateway.cgi], [doi].

  336. Zhang, Y; Yang, W, "A challenge for density functionals: Self-interaction error increases for systems with a nonintegar number of electrons", J. Chem. Phys., 1998, 109(7), 2604-2608, AIP Publishing [doi] [abs].

  337. York, D; Lee, T; Yang, W, "Quantum mechanical treatment of biological macro-molecules in solution using linear-scaling electronic structure methods", Phys. Rev. Lett., 1998, 80(22), 5011-5014, American Physical Society (APS) [doi] [abs].

  338. Yang, W; Levy, M; Trickey, S, "Symposium on density functional and applications (part 1 of ii) - introduction", Int. J. Quantum Chem., 1998, 69, 227.

  339. Weitao Yang, , "Generalized adiabatic connections in density functional theory", J. Chem. Phys., 1998, 109(23), 10107-10110, AIP Publishing [doi] [abs].

  340. Jos, ; 233, MP; 233rez-Jord, ; 225, ; Weitao, Y, "On the scaling of multiple methods for particle-particle interactions", Chem. Phys. Lett., 1998, 282(1), 71-78, Elsevier BV [doi] [abs].

  341. Pan, W; Lee, T-S; Yang, W, "A parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations", J. Comp. Chem., 1998, 19(9), 1101-1107, WILEY [doi] [abs].

  342. Lewis, JP; Jr, ; Carter, CW; Hermans, J; Pan, W; Lee, T-S; Yang, W, "Active species for the ground-state complex of cytidine deaminase: A linear-scaling quantum mechanical investigation", J. Am. Chem. Soc., 1998, 120(22), 5407-5410, American Chemical Society (ACS) [doi] [abs].

  343. Lee, T-S; Lewis, JP; Yang, W, "Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach", Computational Materials Science, 1998, 12(3), 259-277, Elsevier BV (invited article.) [doi] [abs].

  344. Lee, T-S; Yang, W, "A frozen density matrix approach for electronic structure calculations", Int. J. Quantum Chem., 1998, 69(3), 397-404, WILEY [doi] [abs].

  345. Zhu, T; Pan, W; Yang, W, "Divide-and-conquer calculations for clean surfaces and surface adsorption", Theo. Chem. Acc., 1997, 96(1), 2-6, Springer Science and Business Media LLC [Gateway.cgi], [doi].

  346. Zhang, Y; Pan, W; Yang, W, "Describing van der waals interaction in diatomic molecules with generalized gradient approximations: the role of the exchange functional", J. Chem. Phys., 1997, 107(19), 7921-7925, AIP Publishing [doi] [abs].

  347. Weitao Yang, , "Absolute energy minimum princples for linear-scaling electronic structure calculations", Phys. Rev. B., 1997, 56(15), 9294-9297, American Physical Society (APS) [doi] [abs].

  348. Jos, ; 233, MP; 233rez-Jord, ; 225, ; Weitao, Y, "Fast evaluation of the coulomb energy for electron densities", J. Chem. Phys., 1997, 107(4), 1218-1226, AIP Publishing [doi] [abs].

  349. Pan, W; Zhu, T; Yang, W, "First-principles study of the structural and electronic properties of ethylene adsorption on si(100)-(2x1) surface", J. Chem. Phys., 1997, 107(10), 3981-3985, AIP Publishing [doi] [abs].

  350. Zhu, T; Pan, W; Yang, W, "Structure of solid-state systems from embedded-cluster calculations: a divide-and-conquer approach", Phys. Rev. B., 1996, 53(19), 12713-12724, American Physical Society (APS) [doi] [abs].

  351. York, D; Lee, T-S; Yang, W, "Parameterization and efficient implementation of a solvent model for linear-scaling semiemperical quantum mechanical calculations of biological macro-molecules", Chem. Phys. Lett., 1996, 263(1-2), 297-304, Elsevier BV [doi] [abs].

  352. York, D; Yang, W, "A chemical equalization method for molecular simulations", J. Chem. Phys., 1996, 104(1), 159-172, AIP Publishing [doi] [abs].

  353. York, D; Lee, T-S; Yang, W, "Quantum mechanical study of aqueous polarization effects on biological macromolecules", J. Am. Chem. Soc. Comm., 1996, 118(44), 10940-10941, American Chemical Society (ACS) [doi].

  354. Jos, ; 233, MP; 233rez-Jord, ; 225, ; Weitao, Y, "A concise redefinition of the solid spherical harmonics and its use in fast multipole methods", J. Chem. Phys., 1996, 104(20), 8003-8006, AIP Publishing [doi] [abs].

  355. Ni, H; York, D; Bartolotti, L; Wells, R; Yang, W, "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(24), 5732-5736, American Chemical Society (ACS) [doi] [abs].

  356. Lee, T-S; York, D; Yang, W, "Linear-scaling semiemperical quantum calculations for macromolecules", J. Chem. Phys., 1996, 105(7), 2744-2750, AIP Publishing [doi] [abs].

  357. Pan, W; Yang, W, "Structure and stability of molybdenum carbide clusters (moc4)n(n = 1to4) and their anions", Phys. Rev. B., 1995, 51(11), 7224-7230, American Physical Society (APS) [doi] [abs].

  358. Zhao, Q; Yang, W, "Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules", J. Chem. Phys., 1995, 102(24), 9598-9603, AIP Publishing [doi] [abs].

  359. York, DM; Yang, W; Lee, H; Darden, T; Pedersen, L, "Towards the accurate modeling of dna: the importance of long range electrostatistics", J. Am. Chem. Soc., 1995, 117(17), 5001-5002, American Chemical Society (ACS) [doi].

  360. Yang, W; Lee, T-S, "A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules", J. Chem. Phys., 1995, 103(13), 5674-5678, AIP Publishing [doi] [abs].

  361. Jos, ; 233, MP; 233rez-Jord, ; 225, ; Weitao, Y, "A simple o(n log n) algorithm for the rapid evaluation of particle-particle interactions", Chem. Phys. Lett., 1995, 247(4-6), 484-490, Elsevier BV [doi] [abs].

  362. Jos, ; 233, MP; 233rez-Jord, ; 225, ; Weitao, Y, "An algorithm for 3d numerical integration that scales linearly with the size of the molecule", Chem. Phys. Lett., 1995, 241(4), 469-476, Elsevier BV [doi] [abs].

  363. Parr, RG; Yang, W, "Density-functional theory of the electronic structure of molecules", Ann. Rev. Phys. Chem., 1995, 46(1), 701-728 [doi] [abs].

  364. Lee, T; York, D; Yang, W, "A new definition of atomic charges based on a variational principle for the electrostatic potential energy", J. Chem. Phys., 1995, 102(19), 7549-7556, AIP Publishing [doi] [abs].

  365. Zhu, T; Yang, W, "Structure of the ammonia dimer studied by density functional theory", International Journal of Quantum ChemistryJanuary,, 1994, 49(5), 613-623, WILEY [Gateway.cgi], [doi] [abs].

  366. York, D; Yang, W, "The fast fourier poisson method for calculating ewald sums", J. Chem. Phys., 1994, 101(4), 3298-3300, AIP Publishing [doi] [abs].

  367. Lu, JP; Yang, W, "The shape of large single- and multiple-shell fullerenes", Phys. Rev. B., 1994, 49(16), 11421-11424, American Physical Society (APS) [doi] [abs].

  368. Zhu, T; Lee, C; Yang, W, "Erratum: Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations (Journal of Chemical Physics (1993) 98 (4814))", The Journal of Chemical PhysicsJanuary,, 1993, 99(5), 4239 [doi].

  369. Bemish, RJ; Block, PA; Pedersen, LG; Weitao, Y; Miller, RE, "The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions", The Journal of Chemical PhysicsJanuary,, 1993, 99(11), 8585-8598 [doi] [abs].

  370. Zhu, T; Lee, C; Yang, W, "Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations", J. Chem. Phys., 1993, 98(6), 4814-4821, AIP Publishing (Erratum: J. Chem. Phys. 99, 4329 (1993).) [doi] [abs].

  371. York, D; Lu, JP; Yang, W, "Density-functional calculations of the structure and stability of c240", Phys. Rev. B., 1993, 49(12), 8526-8528, American Physical Society (APS) [doi] [abs].

  372. Lee, C; Fitzgerald, G; Yang, W, "Nonlocal density functional calculations: Comparison of two implementation schemes", J. Chem. Phys., 1993, 98(4), 2971-2974, AIP Publishing [doi] [abs].

  373. Bemish, RJ; Block, PA; Pedersen, LG; Yang, W; Miller, RE, "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(11), 8593-8598, AIP Publishing [Gateway.cgi], [doi].

  374. Crawford, TD; Yang, W, "The Hartley basis functions and transform: alternatives to plane waves and the Fourier transform", Chemical Physics LettersApril,, 1992, 192(1), 45-48, Elsevier BV [doi] [abs].

  375. Lee, C; Yang, W, "The divide‐and‐conquer density‐functional approach: Molecular internal rotation and density of states", Journal of Chemical PhysicsFebruary,, 1992, 96(3), 2408-2411, AIP Publishing [Gateway.cgi], [doi] [abs].

  376. Chengteh Lee and Weitao Lee, "The divide-functional approach: molecular internal rotation and density of states", J. Chem. Phys., 1992, 96, 2408-2411.

  377. 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(C), 461-479, Elsevier BV (Invited paper for the special issue on "Electron Density and Chemical Reactions".) [doi] [abs].

  378. Weitao Yang, , "Direct calculation of electron density in density-functional theory: implementation for benzene and a tetrapeptide", Phys. Rev. A., 1991, 44(11), 7823-7826, American Physical Society (APS) [doi] [abs].

  379. Weitao Yang, , "Direct calculation of electron density in density-functional theory", Phys. Rev. Lett., 1991, 66(11), 1438-1441, American Physical Society (APS) [doi] [abs].

  380. Weitao Yang, , "A local projection method for the linear combination of atomic orbital implementation of density-functional theory", J. Chem. Phys., 1991, 94(2), 1208, AIP Publishing [doi] [abs].

  381. Yang, W, "Integral Formulation of Density-Functional Theory", edited by Samuel B. Trickey , Advances in Quantum ChemistryJanuary,, 1990, 21(C), 293-302, Elsevier (Invited paper.) [doi] [abs].

  382. Yang, W; Peet, AC, "A method for calculating vibrational bound states by iterative solution of the collocation equations constructed from localized basis sets", J. Chem. Phys., 1990, 92(1), 522, AIP Publishing [doi] [abs].

  383. Morrison, RC; Yang, W; Parr, RG; Lee, C, "Approximate density matrices and wigner distribution functions from density, kinetic energy density and idempotency constraints", Int. J. Quantum Chem., 1990, 38(6), 819, WILEY [doi] [abs].

  384. Peet, AC; Yang, W, "The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl", The Journal of Chemical PhysicsJanuary,, 1989, 90(3), 1746-1751, AIP Publishing [doi] [abs].

  385. Yang, W; Peet, AC; Miller, WH, "A collocation approach for quantum scattering based on the s-matrix version of the kohn variational principle", J. Chem. Phys., 1989, 91(12), 7537, AIP Publishing [doi] [abs].

  386. Yang, W; Miller, WH, "Block lanczos approach combined with matrix continued fraction for the s-matrix kohn variational principle in quantum scattering", J. Chem. Phys., 1989, 91(6), 3504, AIP Publishing [doi] [abs].

  387. Peet, AC; Yang, W, "An adapted form of the collocation method for calculating energy levels of rotating atom-diatom complexes", J. Chem. Phys., 1989, 91(11), 6598, AIP Publishing [doi] [abs].

  388. Yang, W; Peet, AC, "The collocation method for bound solutions of the Schrödinger equation", Chemical Physics LettersDecember,, 1988, 153(1), 98-104, Elsevier BV [doi] [abs].

  389. Yang, W, "Dynamic linear response of many-electron systems: An integral formulation of density-functional theory.", Physical review. A, General physicsDecember,, 1988, 38(11), 5512-5519, American Physical Society (APS) [doi] [abs].

  390. Yang, W, "Thermal properties of many-electron systems: An integral formulation of density-functional theory.", Physical review. A, General physicsDecember,, 1988, 38(11), 5504-5511, American Physical Society (APS) [doi] [abs].

  391. Yang, W, "Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.", Physical review. A, General physicsDecember,, 1988, 38(11), 5494-5503, American Physical Society (APS) [doi] [abs].

  392. Lee, C; Yang, W; Parr, RG, "Local softness and chemical reactivity in the molecules CO, SCN- and H2CO", Journal of Molecular Structure: THEOCHEMJanuary,, 1988, 163(C), 305-313, Elsevier BV [doi] [abs].

  393. Lee, C; Yang, W; Parr, RG, "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.", Physical review. B, Condensed matterJanuary,, 1988, 37(2), 785-789, American Physical Society (APS) [doi] [abs].

  394. Chengteh Lee, Weitao Yang, and Robert G. Parr, "Local softness and chemical reactivity in the molecules co, scn, and h co", 1988, 163, 305.

  395. Yang, W; Parr, RG; Uytterhoeven, L, "New relation between hardness and compressibility of minerals", Physics and Chemistry of MineralsDecember,, 1987, 15(2), 191-195, Springer Nature America, Inc [doi] [abs].

  396. Yang, W, "Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.", Physical review lettersOctober,, 1987, 59(14), 1569-1572, American Physical Society (APS) [doi] [abs].

  397. Xue, W; Yang, W, "Application of a scaled particle theory to polar solute system and calculation of the salt effect constant", Acta Physica-Chimica Sinica, 1987, 3(03), 258, Acta Physico-Chimica Sinica & University Chemistry Editorial Office, Peking University [doi].

  398. Yang, W; Parr, RG; Lee, C, "Various functionals for the kinetic energy density of an atom or molecule.", Physical review. A, General physicsDecember,, 1986, 34(6), 4586-4590, American Physical Society (APS) [doi] [abs].

  399. Yang, W, "Gradient correction in Thomas-Fermi theory.", Physical review. A, General physicsDecember,, 1986, 34(6), 4575-4585, American Physical Society (APS) [doi] [abs].

  400. Yang, W; Mortier, WJ, "The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.", Journal of the American Chemical SocietySeptember,, 1986, 108(19), 5708-5711 [doi] [abs].

  401. Yang, W; Harriman, JE, "Analysis of the kinetic energy functional in density functional theory", The Journal of Chemical PhysicsJanuary,, 1986, 84(6), 3320-3323, AIP Publishing [doi] [abs].

  402. Yang, W; Parr, RG, "Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.", Proceedings of the National Academy of Sciences of the United States of AmericaOctober,, 1985, 82(20), 6723-6726 [doi] [abs].

  403. Yang, W; Lee, C; Ghosh, SK, "Molecular softness as the average of atomic softnesses: Companion principle to the geometric mean principle for electronegativity equalization", Journal of Physical ChemistryJanuary,, 1985, 89(25), 5412-5414, American Chemical Society (ACS) [doi] [abs].

  404. Levy, M; Yang, W; Parr, RG, "A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ]", The Journal of Chemical PhysicsJanuary,, 1985, 83(5), 2334-2336, AIP Publishing [doi] [abs].

  405. Yang, W; Parr, RG; Pucci, R, "Electron density, Kohn-Sham frontier orbitals, and Fukui functions", The Journal of Chemical PhysicsJanuary,, 1984, 81(6), 2862-2863, AIP Publishing [doi].

  406. Parr, RG; Yang, W, "Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity", Journal of the American Chemical SocietyJanuary,, 1984, 106(14), 4049-4050, American Chemical Society (ACS) [doi].

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 TheoryJanuary,, 2013, 13-29 [abs].

  2. Lee, W; Marszalek, PE; Zeng, X; Yang, W, "Mechanics of polysaccharides", in Molecular Manipulation with Atomic Force MicroscopyJanuary,, 2011, 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 January,, 2009, 7, 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, 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, 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, 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, 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 , 1993, 8, 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, 499-506, D. Reidel Publishing Company, Dordrecht, Holland.