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Weitao Yang - Publications

Affiliations: 
Chemistry Duke University, Durham, NC 
Area:
quantum mechanical simulations of biological systems and nanostructures
Website:
http://fds.duke.edu/db/aas/Chemistry/faculty/weitao.yang
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302 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Chen Z, Yang W. Development of a machine learning finite-range nonlocal density functional. The Journal of Chemical Physics. 160. PMID 38180254 DOI: 10.1063/5.0179149  0.333
2023 Hu H, Yang W, Liu S. Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation. Journal of Chemical Theory and Computation. PMID 37438260 DOI: 10.1021/acs.jctc.3c00468  0.659
2023 Kim JH, Kim D, Yang W, Baik MH. Fractional Charge Density Functional Theory and Its Application to the Electro-inductive Effect. The Journal of Physical Chemistry Letters. 3329-3334. PMID 36989527 DOI: 10.1021/acs.jpclett.3c00323  0.772
2022 Mahler A, Williams J, Su NQ, Yang W. Localized orbital scaling correction for periodic systems. Physical Review. B. 106. PMID 37727592 DOI: 10.1103/physrevb.106.035147  0.718
2022 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, ... ... Yang W, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.78
2022 Li J, Yang W. Renormalized Singles with Correlation in Green's Function Theory for Accurate Quasiparticle Energies. The Journal of Physical Chemistry Letters. 9372-9380. PMID 36190273 DOI: 10.1021/acs.jpclett.2c02051  0.341
2022 Yu J, Su NQ, Yang W. Describing Chemical Reactivity with Frontier Molecular Orbitalets. Jacs Au. 2: 1383-1394. PMID 35783161 DOI: 10.1021/jacsau.2c00085  0.708
2022 Yeh SH, Yang W, Hsu CP. Reformulation of thermally assisted-occupation density functional theory in the Kohn-Sham framework. The Journal of Chemical Physics. 156: 174108. PMID 35525641 DOI: 10.1063/5.0087012  0.344
2022 Li J, Jin Y, Su NQ, Yang W. Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. The Journal of Chemical Physics. 156: 154101. PMID 35459294 DOI: 10.1063/5.0087498  0.725
2022 Mei Y, Yu J, Chen Z, Su NQ, Yang W. LibSC: Library for Scaling Correction Methods in Density Functional Theory. Journal of Chemical Theory and Computation. 18: 840-850. PMID 35060732 DOI: 10.1021/acs.jctc.1c01058  0.712
2022 Li J, Chen Z, Yang W. Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles. The Journal of Physical Chemistry Letters. 894-903. PMID 35049309 DOI: 10.1021/acs.jpclett.1c03913  0.3
2021 Mei Y, Chen Z, Yang W. Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The Journal of Physical Chemistry Letters. 7236-7244. PMID 34310157 DOI: 10.1021/acs.jpclett.1c01962  0.358
2021 Mei Y, Yang N, Yang W. Describing polymer polarizability with localized orbital scaling correction in density functional theory. The Journal of Chemical Physics. 154: 054302. PMID 33557560 DOI: 10.1063/5.0035883  0.311
2020 Yang X, Zheng X, Yang W. Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach. Frontiers in Chemistry. 8: 588808. PMID 33425848 DOI: 10.3389/fchem.2020.588808  0.319
2020 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 PF, Maitra NT, Maurina Morais E, ... ... Yang W, et al. New approaches to study excited states in density functional theory: general discussion. Faraday Discussions. PMID 33245076 DOI: 10.1039/d0fd90026e  0.7
2020 Fromager E, Gidopoulos N, Gori-Giorgi P, Helgaker T, Loos PF, Malcomson T, Pernal K, Savin A, Truhlar DG, Wibowo M, Yang W. Strong correlation in density functional theory: general discussion. Faraday Discussions. PMID 33241821 DOI: 10.1039/d0fd90025g  0.512
2020 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, ... ... Yang W, et al. New density-functional approximations and beyond: general discussion. Faraday Discussions. PMID 33232402 DOI: 10.1039/d0fd90023k  0.701
2020 Brandenburg JG, Burke K, Civalleri B, Cole DJ, Csányi G, David G, Gidopoulos NI, Gowland D, Helgaker T, Herbst MF, Hourahine B, Irons TJP, Jacob CR, Loos PF, Mehta N, ... ... Yang W, et al. Challenges for large scale simulation: general discussion. Faraday Discussions. PMID 33227116 DOI: 10.1039/d0fd90024a  0.419
2020 Mei Y, Chen Z, Yang W. Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. The Journal of Physical Chemistry Letters. 10269-10277. PMID 33215928 DOI: 10.1021/acs.jpclett.0c03133  0.354
2020 Jin Y, Su NQ, Chen Z, Yang W. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. Faraday Discussions. PMID 33084699 DOI: 10.1039/D0Fd00102C  0.747
2020 Fu W, Alam TM, Li J, Bustamante J, Lien T, Adams RW, Teat SJ, Stokes BJ, Yang W, Liu Y, Lu JQ. Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes. Journal of the American Chemical Society. PMID 32881488 DOI: 10.1021/Jacs.0C06579  0.372
2020 Jin Y, Ru X, Su NQ, Mei Y, Beratan DN, Zhang P, Yang W. Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The Journal of Physical Chemistry. B. PMID 32272019 DOI: 10.1021/Acs.Jpcb.0C03112  0.7
2020 Su NQ, Mahler A, Yang W. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. The Journal of Physical Chemistry Letters. PMID 32004430 DOI: 10.1021/Acs.Jpclett.9B03888  0.738
2019 Mei Y, Yang W. Excited State Potential Energy Surfaces, Conical Intersections and Analytical Gradients from Ground State Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 31038964 DOI: 10.1021/Acs.Jpclett.9B00712  0.436
2019 Mei Y, Yang W. Charge transfer excitation energies from ground state density functional theory calculations. The Journal of Chemical Physics. 150: 144109. PMID 30981264 DOI: 10.1063/1.5087883  0.423
2019 Jin Y, Yang W. Excitation Energies from the Single-Particle Green's Function with the GW Approximation. The Journal of Physical Chemistry. A. PMID 30920830 DOI: 10.1021/Acs.Jpca.9B02379  0.423
2019 Jin Y, Su NQ, Yang W. Renormalized Singles Green's Function for Quasi-particle Calculations beyond the G W approximation. The Journal of Physical Chemistry Letters. PMID 30609900 DOI: 10.1021/Acs.Jpclett.8B03337  0.725
2019 Yao Y, Yang W, Lin Q, Yang W, Li H, Wang L, Gu F, Yang D. 1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes Organic Chemistry Frontiers. 6: 3360-3364. DOI: 10.1039/C9Qo00660E  0.301
2018 Contreras-García J, Yang W. Perspective: Chemical Information Encoded in Electron Density. Wu Li Hua Xue Xue Bao = Acta Physico-Chimica Sinica. 34: 567-580. PMID 31080323 DOI: 10.3866/PKU.WHXB201801261  0.631
2018 Mei Y, Li C, Su NQ, Yang W. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations. The Journal of Physical Chemistry. A. PMID 30589546 DOI: 10.1021/Acs.Jpca.8B10380  0.746
2018 Zhang P, Shen L, Yang W. Solvation Free Energy Calculations with Quantum Mechanics / Molecular Mechanics and Machine Learning Models. The Journal of Physical Chemistry. B. PMID 30557020 DOI: 10.1021/Acs.Jpcb.8B11905  0.397
2018 Wang H, Yang W. Towards Building Protein Force Fields by Residue-based Systematic Molecular Fragmentation and Neural Network. Journal of Chemical Theory and Computation. PMID 30550274 DOI: 10.1021/Acs.Jctc.8B00895  0.326
2018 Su NQ, Li C, Yang W. Describing strong correlation with fractional-spin correction in density functional theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 30201706 DOI: 10.1073/Pnas.1807095115  0.733
2018 Shen L, Zeng X, Hu H, Hu X, Yang W. Accurate Quantum Mechanical / Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants. Journal of Chemical Theory and Computation. PMID 30040901 DOI: 10.1021/Acs.Jctc.8B00403  0.591
2018 Sutton C, Yang Y, Zhang D, Yang W. Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-conjugated Systems. The Journal of Physical Chemistry Letters. PMID 29939751 DOI: 10.1021/Acs.Jpclett.8B01366  0.713
2018 Al-Saadon R, Sutton C, Yang W. Accurate treatment of charge-transfer excitations and thermally activated delayed fluorescence using the particle-particle random phase approximation. Journal of Chemical Theory and Computation. PMID 29772183 DOI: 10.1021/Acs.Jctc.8B00153  0.718
2018 Zhang X, Li XL, Reish ME, Zhang D, Su NQ, Gutierrez Vela Y, Moreno F, Yang W, Everitt HO, Liu J. Plasmon-Enhanced Catalysis: Distinguishing Thermal and Non-Thermal Effects. Nano Letters. PMID 29438619 DOI: 10.1021/Acs.Nanolett.7B04776  0.661
2018 Shen L, Yang W. Molecular Dynamics Simulations with Quantum Mechanics / Molecular Mechanics and Adaptive Neural Networks. Journal of Chemical Theory and Computation. PMID 29438614 DOI: 10.1021/Acs.Jctc.7B01195  0.386
2018 Pinter B, Al-Saadon R, Chen Z, Yang W. Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation European Physical Journal B. 91: 270. DOI: 10.1140/Epjb/E2018-90169-6  0.346
2018 Li C, Zheng X, Su NQ, Yang W. Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations National Science Review. 5: 203-215. DOI: 10.1093/Nsr/Nwx111  0.43
2018 Hu L, Xu C, Peng L, Gu FL, Yang W. Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach Journal of Materials Chemistry A. 6: 15027-15032. DOI: 10.1039/C8Ta04140G  0.334
2018 Wang W, Yang W, Li Z. Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation The Journal of Physical Chemistry C. 122: 27754-27760. DOI: 10.1021/Acs.Jpcc.8B08910  0.355
2017 Wu J, Shen L, Yang W. Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations. The Journal of Chemical Physics. 147: 161732. PMID 29096448 DOI: 10.1063/1.5006882  0.335
2017 Jin Y, Yang Y, Zhang D, Peng D, Yang W. Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials. The Journal of Chemical Physics. 147: 134105. PMID 28987104 DOI: 10.1063/1.4994827  0.435
2017 Jin Y, Zhang D, Chen Z, Su NQ, Yang W. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. The Journal of Physical Chemistry Letters. PMID 28895734 DOI: 10.1021/Acs.Jpclett.7B02165  0.73
2017 Chen Z, Zhang D, Jin Y, Yang Y, Su NQ, Yang W. Multireference density functional theory with generalized auxiliary systems for ground and excited states. The Journal of Physical Chemistry Letters. PMID 28857560 DOI: 10.1021/Acs.Jpclett.7B01864  0.75
2017 Peng D, Li S, Peng L, Gu FL, Yang W. A Time-dependent Coupled-Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency Dependent (Hyper)Polarizabilities with Non-Orthogonal Localized Molecular Orbitals. Journal of Chemical Theory and Computation. PMID 28806078 DOI: 10.1021/Acs.Jctc.7B00321  0.416
2017 Ayers P, Yang W. Robert G. Parr (1921-2017). Angewandte Chemie (International Ed. in English). PMID 28776903 DOI: 10.1002/Anie.201705477  0.65
2017 Zhang D, Su NQ, Yang W. Accurate Quasiparticle Spectra from the T-Matrix Self Energy and the Particle-Particle Random Phase Approximation. The Journal of Physical Chemistry Letters. PMID 28654275 DOI: 10.1021/Acs.Jpclett.7B01275  0.687
2017 Li C, Lu J, Yang W. On extending Kohn-Sham density functionals to systems with fractional number of electrons. The Journal of Chemical Physics. 146: 214109. PMID 28595407 DOI: 10.1063/1.4982951  0.405
2017 Yang Y, Dominguez A, Zhang D, Lutsker V, Niehaus TA, Frauenheim T, Yang W. Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems. The Journal of Chemical Physics. 146: 124104. PMID 28388105 DOI: 10.1063/1.4977928  0.417
2017 Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A. Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265085 DOI: 10.1073/Pnas.1621352114  0.523
2017 Zhang X, Li X, Zhang D, Su NQ, Yang W, Everitt HO, Liu J. Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation. Nature Communications. 8: 14542. PMID 28230100 DOI: 10.1038/Ncomms14542  0.675
2017 Li C, Yang W. On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals. The Journal of Chemical Physics. 146: 074107. PMID 28228038 DOI: 10.1063/1.4974988  0.385
2017 Zhang D, Yang X, Zheng X, Yang W. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies Molecular Physics. 116: 927-934. DOI: 10.1080/00268976.2017.1382738  0.464
2016 Zhang D, Yang W. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation. The Journal of Chemical Physics. 145: 144105. PMID 27782522 DOI: 10.1063/1.4964501  0.39
2016 Shen L, Wu J, Yang W. Multiscale Quantum Mechanics / Molecular Mechanics Simulations with Neural Networks. Journal of Chemical Theory and Computation. PMID 27552235 DOI: 10.1021/Acs.Jctc.6B00663  0.402
2016 Yang Y, Davidson ER, Yang W. Nature of ground and electronic excited states of higher acenes. Proceedings of the National Academy of Sciences of the United States of America. 113: E5098-107. PMID 27528690 DOI: 10.1073/Pnas.1606021113  0.302
2016 Wang H, Yang W. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory. The Journal of Chemical Physics. 144: 224107. PMID 27305996 DOI: 10.1063/1.4953558  0.376
2016 Shen L, Yang W. Quantum Mechanics / Molecular Mechanics Method combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations. Journal of Chemical Theory and Computation. PMID 26930454 DOI: 10.1021/Acs.Jctc.5B01107  0.344
2015 Li C, Lu J, Yang W. Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals. The Journal of Chemical Physics. 143: 224110. PMID 26671361 DOI: 10.1063/1.4936411  0.405
2015 Li S, Hu L, Peng L, Yang W, Gu FL. Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals. Journal of Chemical Theory and Computation. 11: 923-931. PMID 26579746 DOI: 10.1021/Ct500889K  0.388
2015 Zhang D, Zheng X, Li C, Yang W. Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory. The Journal of Chemical Physics. 142: 154113. PMID 25903872 DOI: 10.1063/1.4918347  0.442
2015 Yang Y, Peng D, Davidson ER, Yang W. Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation. The Journal of Physical Chemistry. A. 119: 4923-32. PMID 25891638 DOI: 10.1021/Jp512727A  0.438
2015 Li C, Zheng X, Cohen AJ, Mori-Sánchez P, Yang W. Local scaling correction for reducing delocalization error in density functional approximations. Physical Review Letters. 114: 053001. PMID 25699437 DOI: 10.1103/Physrevlett.114.053001  0.377
2015 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 : Pccp. 17: 1025-38. PMID 25410624 DOI: 10.1039/C4Cp04109G  0.39
2015 Yang Y, Burke K, Yang W. Accurate atomic quantum defects from particle–particle random phase approximation Molecular Physics. 1-10. DOI: 10.1080/00268976.2015.1123316  0.369
2015 Zheng X, Li C, Zhang D, Yang W. Scaling correction approaches for reducing delocalization error in density functional approximations Science China Chemistry. 58: 1825-1844. DOI: 10.1007/S11426-015-5501-Z  0.437
2014 Peng D, Yang Y, Zhang P, Yang W. Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations. The Journal of Chemical Physics. 141: 214102. PMID 25481124 DOI: 10.1063/1.4901716  0.325
2014 Yang Y, Peng D, Lu J, Yang W. Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies. The Journal of Chemical Physics. 141: 124104. PMID 25273409 DOI: 10.1063/1.4895792  0.393
2014 Chaudret R, Contreras-Garcia J, Delcey M, Parisel O, Yang W, Piquemal JP. Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation. Journal of Chemical Theory and Computation. 10: 1900-1909. PMID 24860276 DOI: 10.1021/Ct4006135  0.791
2014 Su NQ, Yang W, Mori-Sánchez P, Xu X. Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals. The Journal of Physical Chemistry. A. 118: 9201-11. PMID 24844969 DOI: 10.1021/Jp5029992  0.749
2014 Peng D, van Aggelen H, Yang Y, Yang W. Linear-response time-dependent density-functional theory with pairing fields. The Journal of Chemical Physics. 140: 18A522. PMID 24832330 DOI: 10.1063/1.4867540  0.401
2014 van Aggelen H, Yang Y, Yang W. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation. The Journal of Chemical Physics. 140: 18A511. PMID 24832319 DOI: 10.1063/1.4865816  0.426
2014 Yang W. Preface: Special topic on advances in density functional theory. The Journal of Chemical Physics. 140: 18A101. PMID 24832306 DOI: 10.1063/1.4872309  0.33
2014 Franks AT, Peng D, Yang W, Franz KJ. Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties. Inorganic Chemistry. 53: 1397-405. PMID 24428136 DOI: 10.1021/Ic402221X  0.31
2014 Yu Y, Huang SY, Li Y, Steinmann SN, Yang W, Cao L. Layer-dependent electrocatalysis of MoS2 for hydrogen evolution. Nano Letters. 14: 553-8. PMID 24397410 DOI: 10.1021/Nl403620G  0.308
2014 Malek A, Peng D, Yang W, Balawender R, Holas A. Testing exchange–correlation functionals at fractional electron numbers Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1559-5  0.418
2013 Yang Y, van Aggelen H, Yang W. Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation. The Journal of Chemical Physics. 139: 224105. PMID 24329054 DOI: 10.1063/1.4834875  0.343
2013 Yang Y, van Aggelen H, Steinmann SN, Peng D, Yang W. Benchmark tests and spin adaptation for the particle-particle random phase approximation. The Journal of Chemical Physics. 139: 174110. PMID 24206290 DOI: 10.1063/1.4828728  0.399
2013 Zhang D, Steinmann SN, Yang W. Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation. The Journal of Chemical Physics. 139: 154109. PMID 24160502 DOI: 10.1063/1.4824907  0.391
2013 Yang W, Mori-Sánchez P, Cohen AJ. Extension of many-body theory and approximate density functionals to fractional charges and fractional spins. The Journal of Chemical Physics. 139: 104114. PMID 24050335 DOI: 10.1063/1.4817183  0.422
2013 Peng D, Steinmann SN, van Aggelen H, Yang W. Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles. The Journal of Chemical Physics. 139: 104112. PMID 24050333 DOI: 10.1063/1.4820556  0.337
2013 Steinmann SN, Yang W. Wave function methods for fractional electrons. The Journal of Chemical Physics. 139: 074107. PMID 23968072 DOI: 10.1063/1.4817849  0.457
2013 Peng L, Gu FL, Yang W. Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. 15: 15518-27. PMID 23943010 DOI: 10.1039/C3Cp52989D  0.454
2013 Shenvi N, van Aggelen H, Yang Y, Yang W, Schwerdtfeger C, Mazziotti D. The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling. The Journal of Chemical Physics. 139: 054110. PMID 23927246 DOI: 10.1063/1.4817184  0.32
2013 Jin Y, Johnson ER, Hu X, Yang W, Hu H. Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods. Journal of Computational Chemistry. 34: 2380-8. PMID 23922165 DOI: 10.1002/Jcc.23401  0.641
2013 Wu P, Chaudret R, Hu X, Yang W. Noncovalent Interaction Analysis in Fluctuating Environments. Journal of Chemical Theory and Computation. 9: 2226-2234. PMID 23894230 DOI: 10.1021/Ct4001087  0.722
2013 Peng D, Yang W. Fukui function and response function for nonlocal and fractional systems. The Journal of Chemical Physics. 138: 184108. PMID 23676030 DOI: 10.1063/1.4803101  0.379
2013 Zheng X, Zhou T, Yang W. A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange. The Journal of Chemical Physics. 138: 174105. PMID 23656112 DOI: 10.1063/1.4801922  0.448
2013 Virshup AM, Contreras-García J, Wipf P, Yang W, Beratan DN. Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. Journal of the American Chemical Society. 135: 7296-303. PMID 23548177 DOI: 10.1021/Ja401184G  0.592
2013 Chaudret R, Parks JM, Yang W. Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs. The Journal of Chemical Physics. 138: 045102. PMID 23387624 DOI: 10.1063/1.4772182  0.794
2013 Aggelen Hv, Yang Y, Yang W. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation Physical Review A. 88: 30501. DOI: 10.1103/Physreva.88.030501  0.424
2012 Johnson ER, Contreras-García J, Yang W. Density-Functional Errors in Alkanes: A Real-Space Perspective. Journal of Chemical Theory and Computation. 8: 2676-81. PMID 26592113 DOI: 10.1021/Ct300412G  0.751
2012 Zeng X, Hu X, Yang W. Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron Transfer. Journal of Chemical Theory and Computation. 8: 4960-4967. PMID 23682243 DOI: 10.1021/Ct300758V  0.572
2012 Zheng X, Liu M, Johnson ER, Contreras-García J, Yang W. Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains. The Journal of Chemical Physics. 137: 214106. PMID 23231216 DOI: 10.1063/1.4768673  0.715
2012 Gillet N, Chaudret R, Contreras-Garc?a J, Yang W, Silvi B, Piquemal JP. Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions. Journal of Chemical Theory and Computation. 8: 3993-3997. PMID 23185140 DOI: 10.1021/Ct300234G  0.777
2012 De Vleeschouwer F, Yang W, Beratan DN, Geerlings P, De Proft F. Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives. Physical Chemistry Chemical Physics : Pccp. 14: 16002-13. PMID 23089917 DOI: 10.1039/C2Cp42623D  0.326
2012 Peng D, Hu X, Devarajan D, Ess DH, Johnson ER, Yang W. Variational fractional-spin density-functional theory for diradicals. The Journal of Chemical Physics. 137: 114112. PMID 22998254 DOI: 10.1063/1.4749242  0.617
2012 Xu Y, Wang BJ, Ke SH, Yang W, Alzahrani AZ. Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons. The Journal of Chemical Physics. 137: 104107. PMID 22979850 DOI: 10.1063/1.4752197  0.316
2012 Yang W, Cohen AJ, Mori-Sánchez P. Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory. The Journal of Chemical Physics. 136: 204111. PMID 22667544 DOI: 10.1063/1.3702391  0.448
2012 Lin X, Hu X, Concepcion JJ, Chen Z, Liu S, Meyer TJ, Yang W. Theoretical study of catalytic mechanism for single-site water oxidation process. Proceedings of the National Academy of Sciences of the United States of America. 109: 15669-72. PMID 22615356 DOI: 10.1073/Pnas.1118344109  0.626
2012 Yang W, Cohen AJ, De Proft F, Geerlings P. Analytical evaluation of Fukui functions and real-space linear response function. The Journal of Chemical Physics. 136: 144110. PMID 22502504 DOI: 10.1063/1.3701562  0.414
2012 Hu X, Jin Y, Zeng X, Hu H, Yang W. Liquid water simulations with the density fragment interaction approach. Physical Chemistry Chemical Physics : Pccp. 14: 7700-9. PMID 22466097 DOI: 10.1039/C2Cp23714H  0.581
2012 Wu P, Cisneros GA, Hu H, Chaudret R, Hu X, Yang W. Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways. The Journal of Physical Chemistry. B. 116: 6889-97. PMID 22417185 DOI: 10.1021/Jp212643J  0.781
2012 Lee W, Zeng X, Rotolo K, Yang M, Schofield CJ, Bennett V, Yang W, Marszalek PE. Mechanical anisotropy of ankyrin repeats. Biophysical Journal. 102: 1118-26. PMID 22404934 DOI: 10.1016/J.Bpj.2012.01.046  0.501
2012 Sun Z, Yang W, Zhang DH. Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations. Physical Chemistry Chemical Physics : Pccp. 14: 1827-45. PMID 22234283 DOI: 10.1039/C1Cp22790D  0.339
2012 Cohen AJ, Mori-Sánchez P, Yang W. Challenges for density functional theory. Chemical Reviews. 112: 289-320. PMID 22191548 DOI: 10.1021/Cr200107Z  0.345
2012 Peng D, Zhao B, Cohen AJ, Hu X, Yang W. Optimized effective potential for calculations with orbital-free potential functionals Molecular Physics. 110: 925-934. DOI: 10.1080/00268976.2012.681310  0.448
2012 Jiang N, Zuber G, Keinan S, Nayak A, Yang W, Therien MJ, Beratan DN. Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities Journal of Physical Chemistry C. 116: 9724-9733. DOI: 10.1021/Jp2115065  0.302
2011 Wu P, Hu X, Yang W. λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy. The Journal of Physical Chemistry Letters. 2: 2099-2103. PMID 23678385 DOI: 10.1021/Jz200808X  0.318
2011 Shenvi N, Yang W. An algebraic operator approach to electronic structure. The Journal of Chemical Physics. 135: 244111. PMID 22225148 DOI: 10.1063/1.3671388  0.37
2011 Zheng X, Cohen AJ, Mori-Sánchez P, Hu X, Yang W. Improving band gap prediction in density functional theory from molecules to solids. Physical Review Letters. 107: 026403. PMID 21797627 DOI: 10.1103/Physrevlett.107.026403  0.397
2011 Contreras-García J, Yang W, Johnson ER. Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions. The Journal of Physical Chemistry. A. 115: 12983-90. PMID 21786796 DOI: 10.1021/Jp204278K  0.721
2011 Shenvi N, Subotnik JE, Yang W. Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction. The Journal of Chemical Physics. 135: 024101. PMID 21766919 DOI: 10.1063/1.3603447  0.31
2011 Cui G, Yang W. Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method. The Journal of Chemical Physics. 134: 204115. PMID 21639432 DOI: 10.1063/1.3593390  0.389
2011 Tam ES, Parks JJ, Shum WW, Zhong YW, Santiago-Berríos MB, Zheng X, Yang W, Chan GK, Abruña HD, Ralph DC. Single-molecule conductance of pyridine-terminated dithienylethene switch molecules. Acs Nano. 5: 5115-23. PMID 21574612 DOI: 10.1021/Nn201199B  0.312
2011 Contreras-García J, Johnson ER, Keinan S, Chaudret R, Piquemal JP, Beratan DN, Yang W. NCIPLOT: a program for plotting non-covalent interaction regions. Journal of Chemical Theory and Computation. 7: 625-632. PMID 21516178 DOI: 10.1021/Ct100641A  0.797
2011 Sun Z, Yang W. Communication: An exact short-time solver for the time-dependent Schrödinger equation. The Journal of Chemical Physics. 134: 041101. PMID 21280676 DOI: 10.1063/1.3549570  0.302
2011 Hu X, Hu H, Melvin JA, Clancy KW, McCafferty DG, Yang W. Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation. Journal of the American Chemical Society. 133: 478-85. PMID 21142157 DOI: 10.1021/Ja107513T  0.309
2011 Ess DH, Johnson ER, Hu X, Yang W. Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory. The Journal of Physical Chemistry. A. 115: 76-83. PMID 21141988 DOI: 10.1021/Jp109280Y  0.62
2011 Lee W, Zeng X, Zhou H, Bennett V, Yang W, Marszalek P. Full Reconstruction of a Vectorial Protein Folding Pathway by Afm and Smd: Insights Into the Co-Translational Folding of the Nascent-Polypeptide-Chain Biophysical Journal. 100: 483a. DOI: 10.1016/J.Bpj.2010.12.2829  0.503
2010 Johnson ER, Yang W, Davidson ER. Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness. The Journal of Chemical Physics. 133: 164107. PMID 21033775 DOI: 10.1063/1.3497190  0.619
2010 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. The Journal of Biological Chemistry. 285: 38167-72. PMID 20870713 DOI: 10.1074/Jbc.M110.179697  0.514
2010 Hammill JT, Contreras-García J, Virshup AM, Beratan D, Yang W, Wipf P. Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones. Tetrahedron. 66: 5852-5862. PMID 20798897 DOI: 10.1016/J.Tet.2010.04.112  0.605
2010 Heaton-Burgess T, Yang W. Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers. The Journal of Chemical Physics. 132: 234113. PMID 20572695 DOI: 10.1063/1.3445266  0.799
2010 Ke SH, Liu R, Yang W, Baranger HU. Time-dependent transport through molecular junctions. The Journal of Chemical Physics. 132: 234105. PMID 20572687 DOI: 10.1063/1.3435351  0.32
2010 Cui G, Fang W, Yang W. Efficient construction of nonorthogonal localized molecular orbitals in large systems. The Journal of Physical Chemistry. A. 114: 8878-83. PMID 20550205 DOI: 10.1021/Jp1027838  0.44
2010 Johnson ER, Keinan S, Mori-Sánchez P, Contreras-García J, Cohen AJ, Yang W. Revealing noncovalent interactions. Journal of the American Chemical Society. 132: 6498-506. PMID 20394428 DOI: 10.1021/Ja100936W  0.722
2010 Zeng X, Hu H, Zhou HX, Marszalek PE, Yang W. Equilibrium sampling for biomolecules under mechanical tension. Biophysical Journal. 98: 733-40. PMID 20159170 DOI: 10.1016/J.Bpj.2009.11.004  0.523
2010 Hu X, Yang W. Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. The Journal of Chemical Physics. 132: 054109. PMID 20136307 DOI: 10.1063/1.3304922  0.396
2010 Hu H, Yang W. Elucidating solvent contributions to solution reactions with ab initio QM/MM methods. The Journal of Physical Chemistry. B. 114: 2755-9. PMID 20121225 DOI: 10.1021/Jp905886Q  0.336
2010 Cui G, Fang W, Yang W. Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals. Physical Chemistry Chemical Physics : Pccp. 12: 416-21. PMID 20023819 DOI: 10.1039/B916688B  0.432
2010 Cui G, Yang W. Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations Molecular Physics. 108: 2745-2750. DOI: 10.1080/00268976.2010.523442  0.413
2009 Cohen AJ, Mori-Sánchez P, Yang W. Second-Order Perturbation Theory with Fractional Charges and Fractional Spins. Journal of Chemical Theory and Computation. 5: 786-92. PMID 26609584 DOI: 10.1021/Ct8005419  0.42
2009 Rinderspacher BC, Andzelm J, Rawlett A, Dougherty J, Beratan DN, Yang W. Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace. Journal of Chemical Theory and Computation. 5: 3321-9. PMID 26602512 DOI: 10.1021/Ct900325P  0.341
2009 Hu H, Yang W. Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes. Theochem. 898: 17-30. PMID 24146439 DOI: 10.1016/J.Theochem.2008.12.025  0.394
2009 Hu X, Beratan DN, Yang W. A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding. The Journal of Chemical Physics. 131: 154117. PMID 20568857 DOI: 10.1063/1.3236834  0.351
2009 Zeng X, Hu H, Hu X, Yang W. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method. The Journal of Chemical Physics. 130: 164111. PMID 19405565 DOI: 10.1063/1.3120605  0.608
2009 Parks JM, Hu H, Rudolph J, Yang W. Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations. The Journal of Physical Chemistry. B. 113: 5217-24. PMID 19301836 DOI: 10.1021/Jp805137X  0.582
2009 Mori-Sánchez P, Cohen AJ, Yang W. Discontinuous nature of the exchange-correlation functional in strongly correlated systems. Physical Review Letters. 102: 066403. PMID 19257614 DOI: 10.1103/Physrevlett.102.066403  0.375
2009 Ke SH, Yang W, Curtarolo S, Baranger HU. Thermopower of molecular junctions: an ab initio study. Nano Letters. 9: 1011-4. PMID 19203208 DOI: 10.1021/Nl8031229  0.436
2008 Burger SK, Yang W. Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 294209. PMID 25076813 DOI: 10.1088/0953-8984/20/29/294209  0.814
2008 Johnson ER, Mori-Sánchez P, Cohen AJ, Yang W. Delocalization errors in density functionals and implications for main-group thermochemistry. The Journal of Chemical Physics. 129: 204112. PMID 19045857 DOI: 10.1063/1.3021474  0.615
2008 Balamurugan D, Yang W, Beratan DN. Exploring chemical space with discrete, gradient, and hybrid optimization methods. The Journal of Chemical Physics. 129: 174105. PMID 19045331 DOI: 10.1063/1.2987711  0.356
2008 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 Physics. 129: 154106. PMID 19045175 DOI: 10.1063/1.2994288  0.591
2008 Cohen AJ, Mori-Sánchez P, Yang W. Fractional spins and static correlation error in density functional theory. The Journal of Chemical Physics. 129: 121104. PMID 19044996 DOI: 10.1063/1.2987202  0.383
2008 Heaton-Burgess T, Yang W. Optimized effective potentials from arbitrary basis sets. The Journal of Chemical Physics. 129: 194102. PMID 19026040 DOI: 10.1063/1.2982799  0.808
2008 Hu H, Boone A, Yang W. Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase. Journal of the American Chemical Society. 130: 14493-503. PMID 18839943 DOI: 10.1021/Ja801202J  0.356
2008 Ke SH, Yang W, Baranger HU. Quantum-interference-controlled molecular electronics. Nano Letters. 8: 3257-61. PMID 18803424 DOI: 10.1021/Nl8016175  0.364
2008 Hu X, Beratan DN, Yang W. A gradient-directed Monte Carlo approach to molecular design. The Journal of Chemical Physics. 129: 064102. PMID 18715046 DOI: 10.1063/1.2958255  0.368
2008 Cohen AJ, Mori-Sánchez P, Yang W. Insights into current limitations of density functional theory. Science (New York, N.Y.). 321: 792-4. PMID 18687952 DOI: 10.1126/Science.1158722  0.373
2008 Xiao D, Yang W, Beratan DN. Inverse molecular design in a tight-binding framework. The Journal of Chemical Physics. 129: 044106. PMID 18681633 DOI: 10.1063/1.2955756  0.366
2008 Mori-Sánchez P, Cohen AJ, Yang W. Localization and delocalization errors in density functional theory and implications for band-gap prediction. Physical Review Letters. 100: 146401. PMID 18518055 DOI: 10.1103/Physrevlett.100.146401  0.384
2008 Hu H, Yang W. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods. Annual Review of Physical Chemistry. 59: 573-601. PMID 18393679 DOI: 10.1146/Annurev.Physchem.59.032607.093618  0.409
2008 Zeng X, Hu H, Hu X, Cohen AJ, Yang W. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach. The Journal of Chemical Physics. 128: 124510. PMID 18376946 DOI: 10.1063/1.2832946  0.602
2008 Heaton-Burgess T, Cohen AJ, Yang W, Davidson ER. Size extensivity of the direct optimized effective potential method. The Journal of Chemical Physics. 128: 114702. PMID 18361596 DOI: 10.1063/1.2877129  0.789
2008 Parks JM, Kondru RK, Hu H, Beratan DN, Yang W. Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding. The Journal of Physical Chemistry. B. 112: 3168-76. PMID 18271573 DOI: 10.1021/Jp076885J  0.576
2008 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 Physics. 128: 034105. PMID 18205486 DOI: 10.1063/1.2816557  0.802
2008 Cohen AJ, Mori-Sánchez P, Yang W. Fractional charge perspective on the band gap in density-functional theory Physical Review B. 77: 115123. DOI: 10.1103/Physrevb.77.115123  0.389
2008 Li Z, Wang C, Zhang X, Ke S, Yang W. Transport properties of an armchair carbon nanotube with a double vacancy under stretching Journal of Physics: Condensed Matter. 20: 345225. DOI: 10.1088/0953-8984/20/34/345225  0.364
2008 Li Z, Wang C, Zhang X, Ke S, Yang W. First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain Journal of Applied Physics. 103: 113714. DOI: 10.1063/1.2939279  0.304
2007 Hu H, Lu Z, Yang W. Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations. Journal of Chemical Theory and Computation. 3: 1004-13. PMID 26627419 DOI: 10.1021/Ct600295N  0.557
2007 Hu H, Lu Z, Yang W. QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase. Journal of Chemical Theory and Computation. 3: 390-406. PMID 19079734 DOI: 10.1021/Ct600240Y  0.575
2007 Bulat FA, Heaton-Burgess T, Cohen AJ, Yang W. Optimized effective potentials from electron densities in finite basis sets. The Journal of Chemical Physics. 127: 174101. PMID 17994801 DOI: 10.1063/1.2800021  0.813
2007 Burger SK, Yang W. Sequential quadratic programming method for determining the minimum energy path. The Journal of Chemical Physics. 127: 164107. PMID 17979319 DOI: 10.1063/1.2780147  0.801
2007 Ke SH, Baranger HU, Yang W. Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations. The Journal of Chemical Physics. 127: 144107. PMID 17935386 DOI: 10.1063/1.2770718  0.417
2007 Liu R, Ke SH, Yang W, Baranger HU. Cobaltocene as a spin filter. The Journal of Chemical Physics. 127: 141104. PMID 17935378 DOI: 10.1063/1.2796151  0.305
2007 Ke SH, Baranger HU, Yang W. Contact transparency of nanotube-molecule-nanotube junctions. Physical Review Letters. 99: 146802. PMID 17930697 DOI: 10.1103/Physrevlett.99.146802  0.311
2007 Heaton-Burgess T, Bulat FA, Yang W. Optimized effective potentials in finite basis sets. Physical Review Letters. 98: 256401. PMID 17678039 DOI: 10.1103/Physrevlett.98.256401  0.804
2007 Cohen AJ, Mori-Sánchez P, Yang W. Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection. The Journal of Chemical Physics. 127: 034101. PMID 17655425 DOI: 10.1063/1.2749510  0.381
2007 Ke SH, Baranger HU, Yang W. Role of the exchange-correlation potential in ab initio electron transport calculations. The Journal of Chemical Physics. 126: 201102. PMID 17552745 DOI: 10.1063/1.2743004  0.423
2007 Cohen AJ, Mori-Sánchez P, Yang W. Development of exchange-correlation functionals with minimal many-electron self-interaction error. The Journal of Chemical Physics. 126: 191109. PMID 17523789 DOI: 10.1063/1.2741248  0.366
2007 Hu H, Lu Z, Elstner M, Hermans J, Yang W. Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state. The Journal of Physical Chemistry. A. 111: 5685-91. PMID 17474727 DOI: 10.1021/Jp070308D  0.503
2007 Heaton-Burgess T, Ayers P, Yang W. Spin-potential functional formalism for current-carrying noncollinear magnetic systems. Physical Review Letters. 98: 036403. PMID 17358702 DOI: 10.1103/Physrevlett.98.036403  0.785
2007 Hori T, Takahashi H, Furukawa S, 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. The Journal of Physical Chemistry. B. 111: 581-8. PMID 17228916 DOI: 10.1021/Jp066334D  0.332
2007 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. A. 111: 176-81. PMID 17201401 DOI: 10.1021/Jp0646168  0.337
2007 Mori-Sánchez P, Cohen AJ, Yang W. Self-interaction-free exchange-correlation functional for thermochemistry and kinetics. The Journal of Chemical Physics. 124: 91102. PMID 16526838 DOI: 10.1063/1.2179072  0.4
2007 Hu H, Yang W. Dual-topology/dual-coordinate free-energy simulation using QM/MM force field. The Journal of Chemical Physics. 123: 041102. PMID 16095339 DOI: 10.1063/1.1990113  0.356
2007 Feng H, Bian J, Li L, Yang W. An efficient method for constructing nonorthogonal localized molecular orbitals. The Journal of Chemical Physics. 120: 9458-66. PMID 15267957 DOI: 10.1063/1.1691396  0.403
2006 Burger SK, Yang W. Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods. The Journal of Chemical Physics. 125: 244108. PMID 17199341 DOI: 10.1063/1.2402166  0.794
2006 Mori-Sánchez P, Cohen AJ, Yang W. Many-electron self-interaction error in approximate density functionals. The Journal of Chemical Physics. 125: 201102. PMID 17144681 DOI: 10.1063/1.2403848  0.4
2006 Champagne B, Bulat FA, Yang W, Bonness S, Kirtman B. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation. The Journal of Chemical Physics. 125: 194114. PMID 17129096 DOI: 10.1063/1.2388262  0.397
2006 Zhang Q, Lu Z, Hu H, Yang W, Marszalek PE. Direct detection of the formation of V-amylose helix by single molecule force spectroscopy. Journal of the American Chemical Society. 128: 9387-93. PMID 16848474 DOI: 10.1021/Ja057693+  0.442
2006 Lu Z, Hu H, Yang W, Marszalek PE. Simulating force-induced conformational transitions in polysaccharides with the SMD replica exchange method. Biophysical Journal. 91: L57-9. PMID 16829559 DOI: 10.1529/Biophysj.106.090324  0.47
2006 Ayers PW, Yang W. Legendre-transform functionals for spin-density-functional theory. The Journal of Chemical Physics. 124: 224108. PMID 16784264 DOI: 10.1063/1.2200884  0.667
2006 Burger SK, Yang W. A combined explicit-implicit method for high accuracy reaction path integration. The Journal of Chemical Physics. 124: 224102. PMID 16784258 DOI: 10.1063/1.2202830  0.794
2006 Liu R, Ke SH, Baranger HU, Yang W. Negative differential resistance and hysteresis through an organometallic molecule from molecular-level crossing. Journal of the American Chemical Society. 128: 6274-5. PMID 16683765 DOI: 10.1021/Ja057054Z  0.328
2006 Wang M, Lu Z, Yang W. Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase. The Journal of Chemical Physics. 124: 124516. PMID 16599706 DOI: 10.1063/1.2181145  0.523
2006 Wang M, Hu X, Beratan DN, Yang W. Designing molecules by optimizing potentials. Journal of the American Chemical Society. 128: 3228-32. PMID 16522103 DOI: 10.1021/Ja0572046  0.359
2006 Burger SK, Yang W. Quadratic string method for determining the minimum-energy path based on multiobjective optimization. The Journal of Chemical Physics. 124: 054109. PMID 16468853 DOI: 10.1063/1.2163875  0.807
2006 Liu R, Ke SH, Yang W, Baranger HU. Organometallic molecular rectification. The Journal of Chemical Physics. 124: 024718. PMID 16422637 DOI: 10.1063/1.2141955  0.393
2006 Cisneros GA, Wang M, Silinski P, Fitzgerald MC, Yang W. Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase. The Journal of Physical Chemistry. A. 110: 700-8. PMID 16405343 DOI: 10.1021/Jp0543328  0.745
2006 Xie L, Liu H, Yang W. Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes. The Journal of Chemical Physics. 120: 8039-52. PMID 15267723 DOI: 10.1063/1.1691404  0.376
2006 Jiang H, Yang W. Conjugate-gradient optimization method for orbital-free density functional calculations. The Journal of Chemical Physics. 121: 2030-6. PMID 15260756 DOI: 10.1063/1.1768163  0.434
2006 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 Nanoscience. 3: 819-823. DOI: 10.1166/Jctn.2006.022  0.329
2006 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 Letters. 419: 240-244. DOI: 10.1016/J.Cplett.2005.11.096  0.362
2006 Ping L, Yang W, Pedersen LC, Negishi M, Pedersen LG. Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics International Journal of Quantum Chemistry. 106: 2981-2998. DOI: 10.1002/Qua.21123  0.574
2005 Ke SH, Baranger HU, Yang W. Models of electrodes and contacts in molecular electronics. The Journal of Chemical Physics. 123: 114701. PMID 16392577 DOI: 10.1063/1.1993558  0.368
2005 Sohn J, Parks JM, Buhrman G, Brown P, Kristjánsdóttir K, Safi A, Edelsbrunner H, Yang W, Rudolph J. Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrate. Biochemistry. 44: 16563-73. PMID 16342947 DOI: 10.1021/Bi0516879  0.545
2005 Wu Q, Cohen AJ, Yang W. Analytic energy gradients of the optimized effective potential method. The Journal of Chemical Physics. 123: 134111. PMID 16223279 DOI: 10.1063/1.1989310  0.598
2005 Liu R, Ke SH, Baranger HU, Yang W. Organometallic spintronics: dicobaltocene switch. Nano Letters. 5: 1959-62. PMID 16218717 DOI: 10.1021/Nl0513380  0.346
2005 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 Physics. 123: 62204. PMID 16122290 DOI: 10.1063/1.1904584  0.594
2005 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 Physics. 123: 014319. PMID 16035847 DOI: 10.1063/1.1926275  0.374
2005 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 Physics. 122: 114502. PMID 15836224 DOI: 10.1063/1.1860560  0.768
2005 Ke SH, Baranger HU, Yang W. Contact atomic structure and electron transport through molecules. The Journal of Chemical Physics. 122: 074704. PMID 15743262 DOI: 10.1063/1.1851496  0.36
2005 Liu R, Ke SH, Baranger HU, Yang W. Intermolecular effect in molecular electronics. The Journal of Chemical Physics. 122: 44703. PMID 15740279 DOI: 10.1063/1.1825377  0.394
2005 Ullmo D, Jiang H, Yang W, Baranger HU. Interactions and broken time-reversal symmetry in chaotic quantum dots Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.201310  0.375
2005 Ke SH, Baranger HU, Yang W. Electron transport through molecules: Gate-induced polarization and potential shift Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.113401  0.368
2005 Jiang H, Ullmo D, Yang W, Baranger HU. Scrambling and gate-induced fluctuations in realistic quantum dots Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.085313  0.322
2004 Ke SH, Baranger HU, Yang W. Molecular conductance: chemical trends of anchoring groups. Journal of the American Chemical Society. 126: 15897-904. PMID 15571415 DOI: 10.1021/Ja047367E  0.346
2004 Lu Z, Nowak W, Lee G, Marszalek PE, Yang W. Elastic properties of single amylose chains in water: a quantum mechanical and AFM study. Journal of the American Chemical Society. 126: 9033-41. PMID 15264836 DOI: 10.1021/Ja031940X  0.5
2004 Liu H, Lu Z, Cisneros GA, Yang W. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions. The Journal of Chemical Physics. 121: 697-706. PMID 15260596 DOI: 10.1063/1.1759318  0.778
2004 Wang M, Lu Z, Yang W. Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method. The Journal of Chemical Physics. 121: 101-7. PMID 15260526 DOI: 10.1063/1.1757437  0.552
2004 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 Physics. 121: 89-100. PMID 15260525 DOI: 10.1063/1.1757436  0.579
2004 Cisneros GA, Wang M, Silinski P, Fitzgerald MC, Yang W. The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment. Biochemistry. 43: 6885-92. PMID 15170325 DOI: 10.1021/Bi049943P  0.734
2004 Yang W, Ayers PW, Wu Q. Potential functionals: dual to density functionals and solution to the v-representability problem. Physical Review Letters. 92: 146404. PMID 15089563 DOI: 10.1103/Physrevlett.92.146404  0.726
2004 Ullmo D, Jiang H, Yang W, Baranger HU. Landau Fermi-liquid picture of spin density functional theory: Strutinsky approach to quantum dots Physical Review B - Condensed Matter and Materials Physics. 70: 205309-1-205309-15. DOI: 10.1103/Physrevb.70.205309  0.367
2004 Ke SH, Baranger HU, Yang W. Electron transport through molecules: Self-consistent and non-self-consistent approaches Physical Review B - Condensed Matter and Materials Physics. 70: 085410-1-085410-12. DOI: 10.1103/Physrevb.70.085410  0.347
2004 Jiang H, Ullmo D, Yang W, Baranger HU. Electron-electron interactions in isolated and realistic quantum dots: A density functional theory study Physical Review B - Condensed Matter and Materials Physics. 69: 235326-1-235326-10. DOI: 10.1103/Physrevb.69.235326  0.343
2004 Goj LA, Cisneros GA, Yang W, Widenhoefer RA. Erratum to “Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization” [J. Organomet. Chem. 687 (2003) 498–507] Journal of Organometallic Chemistry. 689: 2845. DOI: 10.1016/J.Jorganchem.2004.06.001  0.68
2004 Cohen AJ, Wu Q, Yang W. Calculation of nuclear magnetic resonance shielding constants using potential-based methods Chemical Physics Letters. 399: 84-88. DOI: 10.1016/J.Cplett.2004.09.112  0.507
2003 Ke SH, Baranger HU, Yang W. Addition energies of fullerenes and carbon nanotubes as quantum dots: the role of symmetry. Physical Review Letters. 91: 116803. PMID 14525451 DOI: 10.1103/Physrevlett.91.116803  0.335
2003 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 Society. 125: 10384-93. PMID 12926963 DOI: 10.1021/Ja029672A  0.793
2003 Jiang H, Baranger HU, Yang W. Spin and conductance-peak-spacing distributions in large quantum dots: a density-functional theory study. Physical Review Letters. 90: 026806. PMID 12570571 DOI: 10.1103/Physrevlett.90.026806  0.35
2003 WU Q, YANG W. ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY Journal of Theoretical and Computational Chemistry. 2: 627-638. DOI: 10.1142/S0219633603000690  0.557
2003 Jiang H, Baranger HU, Yang W. Density-functional theory simulation of large quantum dots Physical Review B - Condensed Matter and Materials Physics. 68: 1653371-1653379. DOI: 10.1103/Physrevb.68.165337  0.404
2003 Mori-Sánchez P, Wu Q, Yang W. Accurate polymer polarizabilities with exact exchange density-functional theory The Journal of Chemical Physics. 119: 11001-11004. DOI: 10.1063/1.1630011  0.566
2003 Wu Q, Ayers PW, Yang W. Density-functional theory calculations with correct long-range potentials The Journal of Chemical Physics. 119: 2978-2990. DOI: 10.1063/1.1590631  0.757
2003 Wu Q, Yang W. A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities The Journal of Chemical Physics. 118: 2498. DOI: 10.1063/1.1535422  0.602
2003 Hasegawa J, Ishida M, Nakatsuji H, Lu Z, Liu H, Yang W. Energetics of the Electron Transfer from Bacteriopheophytin to Ubiquinone in the Photosynthetic Reaction Center ofRhodopseudomonas Viridis:  Theoretical Study The Journal of Physical Chemistry B. 107: 838-847. DOI: 10.1021/Jp022334B  0.558
2003 Goj LA, Cisneros GA, Yang W, Widenhoefer RA. Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization Journal of Organometallic Chemistry. 687: 498-507. DOI: 10.1016/J.Jorganchem.2003.09.046  0.705
2002 Yang W, Wu Q. Direct method for optimized effective potentials in density-functional theory. Physical Review Letters. 89: 143002. PMID 12366042 DOI: 10.1103/Physrevlett.89.143002  0.582
2002 Wu Q, Yang W. Empirical correction to density functional theory for van der Waals interactions The Journal of Chemical Physics. 116: 515-524. DOI: 10.1063/1.1424928  0.552
2001 Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W. Quantum mechanics simulation of protein dynamics on long timescale. Proteins. 44: 484-9. PMID 11484226 DOI: 10.1002/Prot.1114  0.333
2000 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 Letters. 84: 5172-5. PMID 10990895 DOI: 10.1103/Physrevlett.84.5172  0.774
2000 Liu S, Pérez-Jordá JM, Yang W. Nonorthogonal localized molecular orbitals in electronic structure theory The Journal of Chemical Physics. 112: 1634-1644. DOI: 10.1063/1.480730  0.687
2000 Zhang Y, Liu H, Yang W. Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combinedab initioQM/MM potential energy surface The Journal of Chemical Physics. 112: 3483-3492. DOI: 10.1063/1.480503  0.652
2000 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 Society. 122: 6560-6570. DOI: 10.1021/Ja9936619  0.627
2000 Zhang Y, Yang W. Perspective on "Density-functional theory for fractional particle number: derivative discontinuities of the energy" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 346-348. DOI: 10.1007/978-3-662-10421-7_57  0.66
2000 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 Chemistry. 79: 325-329. DOI: 10.1002/1097-461X(2000)79:5<325::Aid-Qua6>3.0.Co;2-B  0.64
1999 Little SB, Rabinowitz JR, Wei P, Yang W. A Comparison of Calculated and Experimental Geometries for Crowded polycyclic Aromatic Hydrocarbons and their Metabolites Polycyclic Aromatic Compounds. 14: 53-61. DOI: 10.1080/10406639908019111  0.43
1999 Zhang Y, Lee T, Yang W. A pseudobond approach to combining quantum mechanical and molecular mechanical methods The Journal of Chemical Physics. 110: 46-54. DOI: 10.1063/1.478083  0.659
1999 Lewis JP, Liu S, Lee T, Yang W. A Linear-Scaling Quantum Mechanical Investigation of Cytidine Deaminase Journal of Computational Physics. 151: 242-263. DOI: 10.1006/Jcph.1999.6219  0.655
1998 Zhang Y, Yang W. Comment on “Generalized Gradient Approximation Made Simple” Physical Review Letters. 80: 890-890. DOI: 10.1103/Physrevlett.80.890  0.579
1998 York DM, Lee TS, Yang W. Quantum mechanical treatment of biological macromolecules in solution using linear-scaling electronic structure methods Physical Review Letters. 80: 5011-5014. DOI: 10.1103/Physrevlett.80.5011  0.61
1998 Yang W. Generalized adiabatic connection in density functional theory Journal of Chemical Physics. 109: 10107-10110. DOI: 10.1063/1.477701  0.346
1998 Zhang Y, Yang W. A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons The Journal of Chemical Physics. 109: 2604-2608. DOI: 10.1063/1.476859  0.638
1998 Lewis JP, Carter CW, Hermans J, Pan W, Lee TS, Yang W. Active species for the ground-state complex of cytidine deaminase: A linear-scaling quantum mechanical investigation Journal of the American Chemical Society. 120: 5407-5410. DOI: 10.1021/Ja973522W  0.318
1998 Lee T, Lewis JP, Yang W. Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach Computational Materials Science. 12: 259-277. DOI: 10.1016/S0927-0256(98)00029-9  0.424
1998 Lee T, Yang W. Frozen density matrix approach for electronic structure calculations International Journal of Quantum Chemistry. 69: 397-404. DOI: 10.1002/(Sici)1097-461X(1998)69:3<397::Aid-Qua17>3.0.Co;2-#  0.354
1998 Pan W, Lee T, Yang W. Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations Journal of Computational Chemistry. 19: 1101-1109. DOI: 10.1002/(Sici)1096-987X(19980715)19:9<1101::Aid-Jcc10>3.0.Co;2-8  0.303
1997 Yang W. Absolute-energy-minimum principles for linear-scaling electronic-structure calculations Physical Review B. 56: 9294-9297. DOI: 10.1103/Physrevb.56.9294  0.437
1997 Zhang Y, Pan W, Yang W. Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional The Journal of Chemical Physics. 107: 7921-7925. DOI: 10.1063/1.475105  0.668
1997 Pérez-Jordá JM, Yang W. Fast evaluation of the Coulomb energy for electron densities The Journal of Chemical Physics. 107: 1218-1226. DOI: 10.1063/1.474466  0.439
1996 Zhu T, Pan W, Yang W. Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach. Physical Review B. 53: 12713-12724. PMID 9982942 DOI: 10.1103/Physrevb.53.12713  0.428
1996 Lee TS, York DM, Yang W. Linear-scaling semiempirical quantum calculations for macromolecules Journal of Chemical Physics. 105: 2744-2750. DOI: 10.1063/1.472136  0.611
1996 Pérez‐Jordá JM, Yang W. A concise redefinition of the solid spherical harmonics and its use in fast multipole methods Journal of Chemical Physics. 104: 8003-8006. DOI: 10.1063/1.471517  0.326
1996 York DM, Yang W. A chemical potential equalization method for molecular simulations Journal of Chemical Physics. 104: 159-172. DOI: 10.1063/1.470886  0.632
1996 York DM, Lee TS, Yang W. Quantum mechanical study of aqueous polarization effects on biological macromolecules Journal of the American Chemical Society. 118: 10940-10941. DOI: 10.1021/Ja961937W  0.524
1996 Ni H, York DM, Bartolotti L, Wells RL, Yang W. Density-functional study of the geometries, stabilities, and bond energies of group III-V (13-15) four-membered-ring compounds Journal of the American Chemical Society. 118: 5732-5736. DOI: 10.1021/Ja951706+  0.581
1996 York DM, Lee TS, Yang W. Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules Chemical Physics Letters. 263: 297-304. DOI: 10.1016/S0009-2614(96)01198-0  0.61
1995 Parr RG, Yang W. Density-functional theory of the electronic structure of molecules. Annual Review of Physical Chemistry. 46: 701-28. PMID 24341393 DOI: 10.1146/Annurev.Pc.46.100195.003413  0.696
1995 Yang W, Lee T. A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules The Journal of Chemical Physics. 103: 5674-5678. DOI: 10.1063/1.470549  0.403
1995 Lee TS, York DM, Yang W. A new definition of atomic charges based on a variational principle for the electrostatic potential energy The Journal of Chemical Physics. 102: 7549-7556. DOI: 10.1063/1.469086  0.625
1995 Zhao Q, Yang W. Analytical energy gradients and geometry optimization in the divide‐and‐conquer method for large molecules The Journal of Chemical Physics. 102: 9598-9603. DOI: 10.1063/1.468776  0.412
1995 York DM, Yang W, Lee H, Darden T, Pedersen LG. Toward the accurate modeling of DNA: The importance of long-range electrostatics Journal of the American Chemical Society. 117: 5001-5002. DOI: 10.1021/Ja00122A034  0.654
1995 Pérez-Jorda J, Yang W. An algorithm for 3D numerical integration that scales linearly with the size of the molecule Chemical Physics Letters. 241: 469-476. DOI: 10.1016/0009-2614(95)00665-Q  0.34
1994 York D, Lu JP, Yang W. Density-functional calculations of the structure and stability of C240 Physical Review B. 49: 8526-8528. DOI: 10.1103/Physrevb.49.8526  0.618
1994 York D, Yang W. The fast Fourier Poisson method for calculating Ewald sums The Journal of Chemical Physics. 101: 3298-3300. DOI: 10.1063/1.467576  0.571
1994 Zhu T, Yang W. Structure of the ammonia dimer studied by density functional theory International Journal of Quantum Chemistry. 49: 613-623. DOI: 10.1002/Qua.560490507  0.44
1993 Zhu T, Lee C, Yang W. Erratum: Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations [J. Chem. Phys. 98, 4814 (1993)] Journal of Chemical Physics. 99: 4239-4239. DOI: 10.1063/1.466236  0.377
1993 Zhu T, Lee C, Yang W. Examination of several exchange‐correlation energy functionals by accurate self‐consistent atomic calculations The Journal of Chemical Physics. 98: 4814-4821. DOI: 10.1063/1.464985  0.416
1993 Lee C, Fitzgerald G, Yang W. Nonlocal density functional calculations: Comparison of two implementation schemes The Journal of Chemical Physics. 98: 2971-2974. DOI: 10.1063/1.464125  0.403
1992 Lee C, Yang W. The divide‐and‐conquer density‐functional approach: Molecular internal rotation and density of states The Journal of Chemical Physics. 96: 2408-2411. DOI: 10.1063/1.462039  0.43
1992 Yang W. Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules Journal of Molecular Structure: Theochem. 255: 461-479. DOI: 10.1016/0166-1280(92)85024-F  0.456
1992 Crawford T, Yang W. The Hartley basis functions and transform: alternatives to plane waves and the Fourier transform Chemical Physics Letters. 192: 45-48. DOI: 10.1016/0009-2614(92)85425-A  0.328
1991 Yang W. Direct calculation of electron density in density-functional theory Physical Review Letters. 66: 1438-1441. DOI: 10.1103/Physrevlett.66.1438  0.435
1991 Yang W. Direct calculation of electron density in density-functional theory: Implementation for benzene and a tetrapeptide Physical Review A. 44: 7823-7826. DOI: 10.1103/Physreva.44.7823  0.43
1991 Yang W. A local projection method for the linear combination of atomic orbital implementation of density‐functional theory The Journal of Chemical Physics. 94: 1208-1214. DOI: 10.1063/1.460028  0.392
1990 Yang W, Peet AC. A method for calculating vibrational bound states: Iterative solution of the collocation equations constructed from localized basis sets The Journal of Chemical Physics. 92: 522-526. DOI: 10.1063/1.458454  0.345
1990 Yang W. Integral Formulation of Density-Functional Theory Advances in Quantum Chemistry. 21: 293-302. DOI: 10.1016/S0065-3276(08)60601-2  0.413
1990 Morrison RC, Yang W, Parr RG, Lee C. Approximate density matrices and wigner distribution functions from density, kinetic energy density, and idempotency constraints International Journal of Quantum Chemistry. 38: 819-830. DOI: 10.1002/Qua.560380605  0.692
1989 Peet AC, Yang W. An adapted form of the collocation method for calculating energy levels of rotating atom–diatom complexes The Journal of Chemical Physics. 91: 6598-6603. DOI: 10.1063/1.457378  0.385
1989 Yang W, Peet AC, Miller WH. A collocation approach for quantum scattering based on the S‐matrix version of the Kohn variational principle The Journal of Chemical Physics. 91: 7537-7542. DOI: 10.1063/1.457277  0.487
1989 Yang W, Miller WH. Block Lanczos approach combined with matrix continued fraction for the S‐matrix Kohn variational principle in quantum scattering The Journal of Chemical Physics. 91: 3504-3508. DOI: 10.1063/1.456880  0.481
1989 Peet AC, Yang W. The collocation method for calculating vibrational bound states of molecular systems—with application to Ar–HCl The Journal of Chemical Physics. 90: 1746-1751. DOI: 10.1063/1.456068  0.381
1988 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 Matter. 37: 785-789. PMID 9944570 DOI: 10.1103/Physrevb.37.785  0.701
1988 Yang W. Dynamic linear response of many-electron systems: An integral formulation of density-functional theory Physical Review A. 38: 5512-5519. DOI: 10.1103/Physreva.38.5512  0.407
1988 Yang W. Thermal properties of many-electron systems: An integral formulation of density-functional theory Physical Review A. 38: 5504-5511. DOI: 10.1103/Physreva.38.5504  0.396
1988 Yang W. Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory Physical Review A. 38: 5494-5503. DOI: 10.1103/Physreva.38.5494  0.428
1988 Lee C, Yang W, Parr RG. Local softness and chemical reactivity in the molecules CO, SCN- and H2CO Journal of Molecular Structure: Theochem. 163: 305-313. DOI: 10.1016/0166-1280(88)80397-X  0.687
1987 Yang W. Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory Physical Review Letters. 59: 1569-1572. DOI: 10.1103/Physrevlett.59.1569  0.421
1987 Yang W, Parr RG, Uytterhoeven L. New relation between hardness and compressibility of minerals Physics and Chemistry of Minerals. 15: 191-195. DOI: 10.1007/BF00308783  0.567
1986 Yang W, Parr RG, Lee C. Various functionals for the kinetic energy density of an atom or molecule. Physical Review. A. 34: 4586-4590. PMID 9897838 DOI: 10.1103/Physreva.34.4586  0.689
1986 Yang W. Gradient correction in Thomas-Fermi theory Physical Review A. 34: 4575-4585. DOI: 10.1103/Physreva.34.4575  0.438
1986 Yang W, Harriman JE. Analysis of the kinetic energy functional in density functional theory The Journal of Chemical Physics. 84: 3320-3323. DOI: 10.1063/1.450265  0.433
1985 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 America. 82: 6723-6. PMID 3863123 DOI: 10.1073/Pnas.82.20.6723  0.627
1985 Levy M, Yang W, Parr RG. A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ] The Journal of Chemical Physics. 83: 2334-2336. DOI: 10.1063/1.449326  0.663
1985 Yang W, Lee C, Ghosh SK. Molecular softness as the average of atomic softnesses: companion principle to the geometric mean principle for electronegativity equalization The Journal of Physical Chemistry. 89: 5412-5414. DOI: 10.1021/J100271A019  0.414
1984 Yang W, Parr RG, Pucci R. Electron density, Kohn-Sham frontier orbitals, and Fukui functions The Journal of Chemical Physics. 81: 2862-2863. DOI: 10.1063/1.447964  0.68
1984 Parr RG, Yang W. Density functional approach to the frontier-electron theory of chemical reactivity Journal of the American Chemical Society. 106: 4049-4050. DOI: 10.1002/Chin.198442067  0.679
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