
Books

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

Papers Accepted

 Ke, SH; Baranger, HU; Yang, W, Molecular conductance: chemical trends of anchoring groups.,
Journal of the American Chemical Society, vol. 126 no. 48
(December, 2004),
pp. 1589715904 [15571415], [doi] [abs]
.
 Cohen, AJ; Wu, Q; Yang, W, Calculation of nuclear magnetic resonance shielding constants using potentialbased methods,
Chemical Physics Letters, vol. 399 no. 13
(November, 2004),
pp. 8488 [doi] [abs]
.

Preprints

 Scholl, ZN; Li, Q; Yang, W; Marszalek, P, SingleMolecule ForceSpectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S,
Biophysical Journal, vol. 110 no. 3
(February, 2016),
pp. 393a393a [doi] .
 Wang, W; Li, Z; Yang, W, Angular momentum dependent field emission energy distribution,
IVNC 2015  Technical Digest: 28th International Vacuum Nanoelectronics Conference
(August, 2015),
pp. 3031 [doi] [abs]
.
 Scholl, ZN; Yang, W; Marszalek, P, Nterminal Domain Of Luciferase Controls Misfolding Avoidance,
Protein Science : a Publication of the Protein Society, vol. 23
(July, 2014),
pp. 249249 .
 Yang, W, Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation,
Abstracts of Papers of the American Chemical Society, vol. 246
(September, 2013) .
 Yang, W, Progress in exchangecorrelation energy functionals,
Abstracts of Papers of the American Chemical Society, vol. 242
(August, 2011) .
 Rinderspacher, BC; Beratan, DN; Yang, W, CINF 71Inverse design of hostguest complexes in competitive binding problems,
Abstracts of Papers of the American Chemical Society, vol. 236
(August, 2008) .
 Cohen, AJ; MoriSanchez, P; HeatonBurgess, T; Bulat, FA; Yang, W, COMP 436Accurate density functionals addressing the selfinteraction error and potential functional formalism,
Abstracts of Papers of the American Chemical Society, vol. 234
(August, 2007) .
 Yang, WT; Lu, ZY; Wang, ML, Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations,
Abstracts of Papers of the American Chemical Society, vol. 228
(August, 2004),
pp. U247U247 [Gateway.cgi] .

Journal Articles

 Su, NQ; Li, C; Yang, W, Describing strong correlation with fractionalspin correction in density functional theory.,
Proceedings of the National Academy of Sciences of the United States of America, vol. 115 no. 39
(September, 2018),
pp. 96789683 [doi] [abs]
.
 Shen, L; Zeng, X; Hu, H; Hu, X; Yang, W, Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.,
Journal of Chemical Theory and Computation, vol. 14 no. 9
(September, 2018),
pp. 49484957 [doi] [abs]
.
 Sutton, C; Yang, Y; Zhang, D; Yang, W, Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in πConjugated Systems.,
The Journal of Physical Chemistry Letters, vol. 9 no. 14
(July, 2018),
pp. 40294036 [doi] [abs]
.
 Wang, H; Yang, W, Force Field for Water Based on Neural Network.,
The Journal of Physical Chemistry Letters, vol. 9 no. 12
(June, 2018),
pp. 32323240 [doi] [abs]
.
 AlSaadon, R; Sutton, C; Yang, W, Accurate Treatment of ChargeTransfer Excitations and Thermally Activated Delayed Fluorescence Using the ParticleParticle Random Phase Approximation.,
Journal of Chemical Theory and Computation, vol. 14 no. 6
(June, 2018),
pp. 31963204 [doi] [abs]
.
 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, vol. 116 no. 78
(April, 2018),
pp. 927934 [doi] .
 ContrerasGarcía, J; Yang, W, Perspective: Chemical information encoded in electron density,
Wuli Huaxue Xuebao/ Acta Physico Chimica Sinica, vol. 34 no. 6
(March, 2018),
pp. 567580 [doi] [abs]
.
 Li, C; Zheng, X; Su, NQ; Yang, W, Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations,
National Science Review, vol. 5 no. 2
(March, 2018),
pp. 203215 [doi] .
 Zhang, X; Li, X; Reish, ME; Zhang, D; Su, NQ; Gutiérrez, Y; Moreno, F; Yang, W; Everitt, HO; Liu, J, PlasmonEnhanced Catalysis: Distinguishing Thermal and Nonthermal Effects.,
Nano Letters, vol. 18 no. 3
(March, 2018),
pp. 17141723 [doi] [abs]
.
 Shen, L; Yang, W, Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.,
Journal of Chemical Theory and Computation, vol. 14 no. 3
(March, 2018),
pp. 14421455 [doi] [abs]
.
 Hu, L; xu, C; Peng, L; Gu, FL; Yang, W, Photocatalytic activity and the radiative lifetimes of excitons via ab initio approach,
Journal of Materials Chemistry A
(2018) [doi] .
 Li, G; Zhang, D; Yu, Y; Huang, S; Yang, W; Cao, L, Activating MoS2 for pHUniversal Hydrogen Evolution Catalysis.,
Journal of the American Chemical Society, vol. 139 no. 45
(November, 2017),
pp. 1619416200 [doi] [abs]
.
 Jin, Y; Zhang, D; Chen, Z; Su, NQ; Yang, W, Generalized Optimized Effective Potential for Orbital Functionals and SelfConsistent Calculation of Random Phase Approximations.,
The Journal of Physical Chemistry Letters, vol. 8 no. 19
(October, 2017),
pp. 47464751 [doi] [abs]
.
 Jin, Y; Yang, Y; Zhang, D; Peng, D; Yang, W, Excitation energies from particleparticle random phase approximation with accurate optimized effective potentials.,
The Journal of Chemical Physics, vol. 147 no. 13
(October, 2017),
pp. 134105 [doi] [abs]
.
 Wu, J; Shen, L; Yang, W, Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.,
The Journal of Chemical Physics, vol. 147 no. 16
(October, 2017),
pp. 161732 [doi] [abs]
.
 Peng, D; Li, S; Peng, L; Gu, FL; Yang, W, TimeDependent Coupled Perturbed HartreeFock and DensityFunctionalTheory Approach for Calculating FrequencyDependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.,
Journal of Chemical Theory and Computation, vol. 13 no. 9
(September, 2017),
pp. 41014112 [doi] [abs]
.
 Chen, Z; Zhang, D; Jin, Y; Yang, Y; Su, NQ; Yang, W, Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.,
The Journal of Physical Chemistry Letters, vol. 8 no. 18
(September, 2017),
pp. 44794485 [doi] [abs]
.
 Zhang, D; Su, NQ; Yang, W, Accurate Quasiparticle Spectra from the TMatrix SelfEnergy and the ParticleParticle Random Phase Approximation.,
The Journal of Physical Chemistry Letters, vol. 8 no. 14
(July, 2017),
pp. 32233227 [doi] [abs]
.
 Li, C; Lu, J; Yang, W, On extending KohnSham density functionals to systems with fractional number of electrons.,
The Journal of Chemical Physics, vol. 146 no. 21
(June, 2017),
pp. 214109 [doi] [abs]
.
 Scholl, ZN; Yang, W; Marszalek, PE, Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase.,
Biophysical Journal, vol. 112 no. 9
(May, 2017),
pp. 18291840 [doi] [abs]
.
 Lewis, CA; Shen, L; Yang, W; Wolfenden, R, Three Pyrimidine Decarboxylations in the Absence of a Catalyst.,
Biochemistry, vol. 56 no. 10
(March, 2017),
pp. 14981503 [doi] [abs]
.
 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 KohnSham theory.,
Proceedings of the National Academy of Sciences of the United States of America, vol. 114 no. 11
(March, 2017),
pp. 28012806 [doi] [abs]
.
 Yang, Y; Dominguez, A; Zhang, D; Lutsker, V; Niehaus, TA; Frauenheim, T; Yang, W, Charge transfer excitations from particleparticle random phase approximationOpportunities and challenges arising from twoelectron deficient systems.,
The Journal of Chemical Physics, vol. 146 no. 12
(March, 2017),
pp. 124104 [doi] [abs]
.
 Zhang, X; Li, X; Zhang, D; Su, NQ; Yang, W; Everitt, HO; Liu, J, Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation.,
Nature Communications, vol. 8
(February, 2017),
pp. 14542 [doi] [abs]
.
 Li, C; Yang, W, On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals.,
The Journal of Chemical Physics, vol. 146 no. 7
(February, 2017),
pp. 074107 [doi] [abs]
.
 Li, G; Zhang, D; Qiao, Q; Yu, Y; Peterson, D; Zafar, A; Kumar, R; Curtarolo, S; Hunte, F; Shannon, S; Zhu, Y; Yang, W; Cao, L, All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.,
Journal of the American Chemical Society, vol. 138 no. 51
(December, 2016),
pp. 1663216638 [doi] [abs]
.
 Zhang, D; Yang, W, Accurate and efficient calculation of excitation energies with the activespace particleparticle random phase approximation.,
The Journal of Chemical Physics, vol. 145 no. 14
(October, 2016),
pp. 144105 [doi] [abs]
.
 Shen, L; Wu, J; Yang, W, Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.,
Journal of Chemical Theory and Computation, vol. 12 no. 10
(October, 2016),
pp. 49344946 [doi] [abs]
.
 Yang, Y; Davidson, ER; Yang, W, Nature of ground and electronic excited states of higher acenes.,
Proceedings of the National Academy of Sciences of the United States of America, vol. 113 no. 35
(August, 2016),
pp. E5098E5107 [doi] [abs]
.
 Scholl, ZN; Li, Q; Yang, W; Marszalek, PE, Singlemolecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγCrystallin Protein.,
The Journal of Biological Chemistry, vol. 291 no. 35
(August, 2016),
pp. 1826318275 [doi] [abs]
.
 Yang, Y; Shen, L; Zhang, D; Yang, W, Conical Intersections from ParticleParticle Random Phase and TammDancoff Approximations.,
The Journal of Physical Chemistry Letters, vol. 7 no. 13
(July, 2016),
pp. 24072411 [doi] [abs]
.
 Wang, H; Yang, W, Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.,
The Journal of Chemical Physics, vol. 144 no. 22
(June, 2016),
pp. 224107 [doi] [abs]
.
 Yang, Y; Burke, K; Yang, W, Accurate atomic quantum defects from particle–particle random phase approximation,
Molecular Physics, vol. 114 no. 78
(April, 2016),
pp. 11891198 [doi] .
 Rupakheti, C; AlSaadon, R; Zhang, Y; Virshup, AM; Zhang, P; Yang, W; Beratan, DN, Diverse Optimal Molecular Libraries for Organic LightEmitting Diodes.,
Journal of Chemical Theory and Computation, vol. 12 no. 4
(April, 2016),
pp. 19421952 [doi] [abs]
.
 Shen, L; Yang, W, Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid AllAtom and CoarseGrained Model: Theory and Application on Redox Potential Calculations.,
Journal of Chemical Theory and Computation, vol. 12 no. 4
(April, 2016),
pp. 20172027 [doi] [abs]
.
 Li, C; Lu, J; Yang, W, Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of KohnSham density functionals.,
The Journal of Chemical Physics, vol. 143 no. 22
(December, 2015),
pp. 224110 [doi] [abs]
.
 Zheng, X; Li, C; Zhang, D; Yang, W, Scaling correction approaches for reducing delocalization error in density functional approximations,
Science China Chemistry, vol. 58 no. 12
(December, 2015),
pp. 18251844 [doi] .
 Yang, Y; Peng, D; Davidson, ER; Yang, W, Singlettriplet energy gaps for diradicals from particleparticle random phase approximation.,
The Journal of Physical Chemistry A, vol. 119 no. 20
(May, 2015),
pp. 49234932 [doi] [abs]
.
 Zhang, D; Zheng, X; Li, C; Yang, W, Orbital relaxation effects on KohnSham frontier orbital energies in density functional theory.,
The Journal of Chemical Physics, vol. 142 no. 15
(April, 2015),
pp. 154113 [doi] [abs]
.
 Li, S; Hu, L; Peng, L; Yang, W; Gu, FL, CoupledPerturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.,
Journal of Chemical Theory and Computation, vol. 11 no. 3
(March, 2015),
pp. 923931 [doi] [abs]
.
 Rupakheti, C; Virshup, A; Yang, W; Beratan, DN, Strategy to discover diverse optimal molecules in the small molecule universe.,
Journal of Chemical Information and Modeling, vol. 55 no. 3
(March, 2015),
pp. 529537 [doi] [abs]
.
 Scholl, ZN; Yang, W; Marszalek, PE, Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization.,
Acs Nano, vol. 9 no. 2
(February, 2015),
pp. 11891197 [doi] [abs]
.
 Li, C; Zheng, X; Cohen, AJ; MoriSánchez, P; Yang, W, Local scaling correction for reducing delocalization error in density functional approximations.,
Physical Review Letters, vol. 114 no. 5
(February, 2015),
pp. 053001 [doi] [abs]
.
 Scholl, ZN; Yang, W; Marszalek, PE, Chaperones rescue luciferase folding by separating its domains.,
The Journal of Biological Chemistry, vol. 290 no. 2
(January, 2015),
pp. 883883 [doi] .
 Zhang, D; Peng, D; Zhang, P; Yang, W, Analytic gradients, geometry optimization and excited state potential energy surfaces from the particleparticle random phase approximation.,
Physical Chemistry Chemical Physics : Pccp, vol. 17 no. 2
(January, 2015),
pp. 10251038 [doi] [abs]
.
 Peng, D; Yang, Y; Zhang, P; Yang, W, Restricted second random phase approximations and TammDancoff approximations for electronic excitation energy calculations.,
The Journal of Chemical Physics, vol. 141 no. 21
(December, 2014),
pp. 214102 [doi] [abs]
.
 Guo, H; Xie, D; Yang, W, A tribute to Guosen Yan,
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 133 no. 12
(December, 2014) [doi] .
 Su, NQ; Yang, W; MoriSánchez, P; Xu, X, Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.,
The Journal of Physical Chemistry A, vol. 118 no. 39
(October, 2014),
pp. 92019211 [doi] [abs]
.
 Scholl, ZN; Yang, W; Marszalek, PE, Chaperones rescue luciferase folding by separating its domains.,
The Journal of Biological Chemistry, vol. 289 no. 41
(October, 2014),
pp. 2860728618 [doi] [abs]
.
 Yang, Y; Peng, D; Lu, J; Yang, W, Excitation energies from particleparticle random phase approximation: Davidson algorithm and benchmark studies,
The Journal of Chemical Physics, vol. 141 no. 12
(September, 2014),
pp. 124104124104 [doi] [abs]
.
 Li, Y; Nese, A; Hu, X; Lebedeva, NV; LaJoie, TW; Burdyńska, J; Stefan, MC; You, W; Yang, W; Matyjaszewski, K; Sheiko, SS, Shifting Electronic Structure by Inherent Tension in Molecular Bottlebrushes with Polythiophene Backbones,
Acs Macro Letters, vol. 3 no. 8
(August, 2014),
pp. 738742 [doi] .
 Shenvi, N; van Aggelen, H; Yang, Y; Yang, W, Tensor hypercontracted ppRPA: reducing the cost of the particleparticle random phase approximation from O(r(6)) to O(r(4)).,
The Journal of Chemical Physics, vol. 141 no. 2
(July, 2014),
pp. 024119 [doi] [abs]
.
 Yang, W, Preface: Special topic on advances in density functional theory.,
The Journal of Chemical Physics, vol. 140 no. 18
(May, 2014),
pp. 18A101 [doi] [abs]
.
 van Aggelen, H; Yang, Y; Yang, W, Exchangecorrelation energy from pairing matrix fluctuation and the particleparticle random phase approximation.,
The Journal of Chemical Physics, vol. 140 no. 18
(May, 2014),
pp. 18A511 [doi] [abs]
.
 Peng, D; van Aggelen, H; Yang, Y; Yang, W, Linearresponse timedependent densityfunctional theory with pairing fields.,
The Journal of Chemical Physics, vol. 140 no. 18
(May, 2014),
pp. 18A522 [doi] [abs]
.
 Chaudret, R; ContrerasGarcia, J; Delcey, M; Parisel, O; Yang, W; Piquemal, JP, Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "PseudoSoft" Character of the Gold Cation.,
Journal of Chemical Theory and Computation, vol. 10 no. 5
(May, 2014),
pp. 19001909 [doi] [abs]
.
 Yu, Y; Huang, SY; Li, Y; Steinmann, SN; Yang, W; Cao, L, LayerDependent Electrocatalysis of MoS 2 for Hydrogen Evolution,
Nano Letters, vol. 14 no. 2
(February, 2014),
pp. 553558 [doi] .
 Franks, AT; Peng, D; Yang, W; Franz, KJ, Characterization of a photoswitching chelator with lightmodulated geometric, electronic, and metalbinding properties.,
Inorganic Chemistry, vol. 53 no. 3
(February, 2014),
pp. 13971405 [doi] [abs]
.
 Yang, Y; Van Aggelen, H; Yang, W, Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particleparticle random phase approximation,
The Journal of Chemical Physics, vol. 139 no. 22
(December, 2013) [doi] [abs]
.
 Yang, Y; van Aggelen, H; Yang, W, Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particleparticle random phase approximation.,
The Journal of Chemical Physics, vol. 139 no. 22
(December, 2013),
pp. 224105 [24329054], [doi] [abs]
.
 Yang, Y; van Aggelen, H; Steinmann, SN; Peng, D; Yang, W, Benchmark tests and spin adaptation for the particleparticle random phase approximation.,
The Journal of Chemical Physics, vol. 139 no. 17
(November, 2013),
pp. 174110 [24206290], [doi] [abs]
.
 Zhang, D; Steinmann, SN; Yang, W, Dynamical secondorder BetheSalpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.,
The Journal of Chemical Physics, vol. 139 no. 15
(October, 2013),
pp. 154109 [24160502], [doi] [abs]
.
 van Aggelen, H; Yang, Y; Yang, W, Exchangecorrelation energy from pairing matrix fluctuation and the particleparticle randomphase approximation,
Physical Review A, vol. 88 no. 3
(September, 2013),
pp. 030501 [doi] [abs]
.
 Peng, D; Steinmann, SN; van Aggelen, H; Yang, W, Equivalence of particleparticle random phase approximation correlation energy and laddercoupledcluster doubles.,
The Journal of Chemical Physics, vol. 139 no. 10
(September, 2013),
pp. 104112 [24050333], [doi] [abs]
.
 Yang, W; MoriSánchez, P; Cohen, AJ, Extension of manybody theory and approximate density functionals to fractional charges and fractional spins.,
The Journal of Chemical Physics, vol. 139 no. 10
(September, 2013),
pp. 104114 [24050335], [doi] [abs]
.
 Steinmann, SN; Yang, W, Wave function methods for fractional electrons.,
The Journal of Chemical Physics, vol. 139 no. 7
(August, 2013),
pp. 074107 [23968072], [doi] [abs]
.
 Shenvi, N; van Aggelen, H; Yang, Y; Yang, W; Schwerdtfeger, C; Mazziotti, D, The tensor hypercontracted parametric reduced density matrix algorithm: coupledcluster accuracy with O(r(4)) scaling.,
The Journal of Chemical Physics, vol. 139 no. 5
(August, 2013),
pp. 054110 [23927246], [doi] [abs]
.
 Wang, J; Yang, W, Concerted proton transfer mechanism of Clostridium thermocellum ribose5phosphate isomerase.,
Journal of Physical Chemistry B, vol. 117 no. 32
(August, 2013),
pp. 93549361 [23875675], [doi] [abs]
.
 Peng, D; Yang, W, Fukui function and response function for nonlocal and fractional systems.,
The Journal of Chemical Physics, vol. 138 no. 18
(May, 2013),
pp. 184108 [23676030], [doi] [abs]
.
 Virshup, AM; ContrerasGarcía, J; Wipf, P; Yang, W; Beratan, DN, Stochastic voyages into uncharted chemical space produce a representative library of all possible druglike compounds.,
Journal of the American Chemical Society, vol. 135 no. 19
(May, 2013),
pp. 72967303 [23548177], [doi] [abs]
.
 Zheng, X; Zhou, T; Yang, W, A nonempirical scaling correction approach for density functional methods involving substantial amount of HartreeFock exchange.,
The Journal of Chemical Physics, vol. 138 no. 17
(May, 2013),
pp. 174105 [doi] [abs]
.
 Wu, P; Chaudret, R; Hu, X; Yang, W, Noncovalent Interaction Analysis in Fluctuating Environments.,
Journal of Chemical Theory and Computation, vol. 9 no. 5
(May, 2013),
pp. 22262234 [doi] [abs]
.
 Scholl, ZN; Yang, W; Marszalek, PE, Improving Single Molecule Force Spectroscopy through Automated RealTime Data Collection and Quantification of Experimental Conditions,
Biophysical Journal, vol. 104 no. 2
(January, 2013),
pp. 512A512A [Gateway.cgi], [doi] .
 Chaudret, R; Parks, JM; Yang, W, Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs.,
The Journal of Chemical Physics, vol. 138 no. 4
(January, 2013),
pp. 045102 [23387624], [doi] [abs]
.
 Peng, L; Gu, FL; Yang, W, Effective preconditioning for ab initio ground state energy minimization with nonorthogonal localized molecular orbitals,
Physical Chemistry Chemical Physics : Pccp, vol. 15 no. 37
(2013),
pp. 1551815527 [doi] [abs]
.
 Jin, Y; Johnson, ER; Hu, X; Yang, W; Hu, H, Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods,
Journal of Computational Chemistry, vol. 34 no. 27
(2013),
pp. 23802388 [doi] [abs]
.
 Vleeschouwer, FD; Chankisjijev, A; Yang, W; Geerlings, P; Proft, FD, Pushing the boundaries of intrinsically stable radicals: Inverse design using the thiadiazinyl radical as a template,
The Journal of Organic Chemistry, vol. 78 no. 7
(2013),
pp. 31513158 [doi] [abs]
.
 De Vleeschouwer, F; Yang, W; Beratan, DN; Geerlings, P; De Proft, F, Inverse design of molecules with optimal reactivity properties: acidity of 2naphthol derivatives.,
Physical Chemistry Chemical Physics, vol. 14 no. 46
(December, 2012),
pp. 1600216013 [23089917], [doi] [abs]
.
 Zheng, X; Liu, M; Johnson, ER; ContrerasGarcía, J; Yang, W, Delocalization error of densityfunctional approximations: a distinct manifestation in hydrogen molecular chains.,
The Journal of Chemical Physics, vol. 137 no. 21
(December, 2012),
pp. 214106 [doi] [abs]
.
 Zeng, X; Hu, X; Yang, W, Fragmentbased Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)Ru(3+) SelfExchange Electron Transfer.,
Journal of Chemical Theory and Computation, vol. 8 no. 12
(December, 2012),
pp. 49604967 [doi] [abs]
.
 Shenvi, N; Yang, W, Achieving partial decoherence in surface hopping through phase correction.,
The Journal of Chemical Physics, vol. 137 no. 22
(December, 2012),
pp. 22A528 [23249065], [doi] [abs]
.
 Gillet, N; Chaudret, R; ContrerasGarcίa, 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, vol. 8 no. 11
(November, 2012),
pp. 39933997 [doi] [abs]
.
 Peng, D; Hu, X; Devarajan, D; Ess, DH; Johnson, ER; Yang, W, Variational fractionalspin densityfunctional theory for diradicals.,
The Journal of Chemical Physics, vol. 137 no. 11
(September, 2012),
pp. 114112 [22998254], [doi] [abs]
.
 Lin, X; Hu, X; Concepcion, JJ; Chen, Z; Liu, S; Meyer, TJ; Yang, W, Theoretical study of catalytic mechanism for singlesite water oxidation process.,
Proceedings of the National Academy of Sciences of the United States of America, vol. 109 no. 39
(September, 2012),
pp. 1566915672 [doi] [abs]
.
 Johnson, ER; ContrerasGarcía, J; Yang, W, DensityFunctional Errors in Alkanes: A RealSpace Perspective.,
Journal of Chemical Theory and Computation, vol. 8 no. 8
(August, 2012),
pp. 26762681 [doi] [abs]
.
 Hu, X; Jin, Y; Zeng, X; Hu, H; Yang, W, Liquid water simulations with the density fragment interaction approach.,
Physical Chemistry Chemical Physics : Pccp, vol. 14 no. 21
(June, 2012),
pp. 77007709 [22466097], [doi] [abs]
.
 Wu, P; Cisneros, GA; Hu, H; Chaudret, R; Hu, X; Yang, W, Catalytic mechanism of 4oxalocrotonate tautomerase: significances of proteinprotein interactions on proton transfer pathways.,
Journal of Physical Chemistry B, vol. 116 no. 23
(June, 2012),
pp. 68896897 [22417185], [doi] [abs]
.
 Peng, D; Zhao, B; Cohen, AJ; Hu, X; Yang, W, Optimized effective potential for calculations with orbitalfree potential functionals,
Molecular Physics, vol. 110 no. 910
(May, 2012),
pp. 925934 [doi] [abs]
.
 Yang, W; Cohen, AJ; MoriSánchez, P, Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.,
The Journal of Chemical Physics, vol. 136 no. 20
(May, 2012),
pp. 204111 [22667544], [doi] [abs]
.
 MoriSánchez, P; Cohen, AJ; Yang, W, Failure of the randomphaseapproximation correlation energy,
Physical Review A, vol. 85 no. 4
(April, 2012) [doi] [abs]
.
 Yang, W; Cohen, AJ; De Proft, F; Geerlings, P, Analytical evaluation of Fukui functions and realspace linear response function.,
The Journal of Chemical Physics, vol. 136 no. 14
(April, 2012),
pp. 144110 [22502504], [doi] [abs]
.
 Lee, W; Zeng, X; Rotolo, K; Yang, M; Schofield, CJ; Bennett, V; Yang, W; Marszalek, PE, Mechanical anisotropy of ankyrin repeats.,
Biophysical Journal, vol. 102 no. 5
(March, 2012),
pp. 11181126 [22404934], [doi] [abs]
.
 Cohen, AJ; MoriSánchez, P; Yang, W, Challenges for density functional theory.,
Chemical Reviews, vol. 112 no. 1
(January, 2012),
pp. 289320 [doi] [abs]
.
 Yang, W; MoriSanchez, P; Cohen, AJ, Insight and progress in density functional theory,
Aip Conference Proceedings, vol. 1504
(2012),
pp. 605606 [doi] [abs]
.
 Sun, Z; Yang, W; Zhang, DH, Higherorder split operator schemes for solving the Schrödinger equation in the timedependent wave packet method: Applications to triatomic reactive scattering calculations,
Physical Chemistry Chemical Physics : Pccp, vol. 14 no. 6
(2012),
pp. 18271845 [doi] [abs]
.
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The Journal of Chemical Physics, vol. 135 no. 2
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Acs Nano, vol. 5 no. 6
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The Journal of Chemical Physics, vol. 134 no. 20
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The Journal of Chemical Physics, vol. 134 no. 14
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Journal of Chemical Theory and Computation, vol. 7 no. 3
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The Journal of Chemical Physics, vol. 134 no. 4
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Journal of the American Chemical Society, vol. 133 no. 3
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The Journal of Physical Chemistry A, vol. 115 no. 1
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The Journal of Biological Chemistry, vol. 285 no. 49
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J Phys Chem A, vol. 114 no. 33
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Journal of Computational Chemistry, vol. 31 no. 11
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The Journal of Chemical Physics, vol. 132 no. 23
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The Journal of Chemical Physics, vol. 132 no. 23
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Journal of the American Chemical Society, vol. 132 no. 18
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 Chen, Z; Concepcion, JJ; Hu, X; Yang, W; Hoertz, PG; Meyer, TJ, Concerted O atomproton transfer in the OO bond forming step in water oxidation.,
Proceedings of the National Academy of Sciences of the United States of America, vol. 107 no. 16
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The Journal of Chemical Physics, vol. 132 no. 11
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Journal of Physical Chemistry B, vol. 114 no. 8
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 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,
The Journal of Physical Chemistry C, vol. 114 no. 5
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The Journal of Chemical Physics, vol. 132 no. 5
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Biophysical Journal, vol. 98 no. 4
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Physical Chemistry Chemical Physics, vol. 12 no. 2
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 Hammill, JT; ContrerasGarcía, J; Virshup, AM; Beratan, DN; Yang, W; Wipf, P, Synthesis and chemical diversity analysis of bicyclo[3.3.1]non3en2ones,
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Journal of Chemical Theory and Computation, vol. 5 no. 12
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The Journal of Chemical Physics, vol. 131 no. 15
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Proc Natl Acad Sci U S A, vol. 106 no. 34
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 Kasper, AC; Moon, EJ; Hu, X; Park, Y; Wooten, CM; Kim, H; Yang, W; Dewhirst, MW; Hong, J, Analysis of HIF1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations.,
Bioorganic & Medicinal Chemistry Letters, vol. 19 no. 14
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 Bulat, FA; Couchman, L; Yang, W, Contact geometry and conductance of crossed nanotube junctions under pressure.,
Nano Letters, vol. 9 no. 5
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 Zeng, X; Hu, H; Hu, X; Yang, W, Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.,
The Journal of Chemical Physics, vol. 130 no. 16
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Journal of Physical Chemistry B, vol. 113 no. 15
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Journal of Chemical Theory and Computation, vol. 5 no. 4
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Journal of Molecular Structure: Theochem, vol. 898 no. 13
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Physical Review Letters, vol. 102 no. 6
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The Journal of Chemical Physics, vol. 129 no. 17
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The Journal of Chemical Physics, vol. 129 no. 20
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Journal of the American Chemical Society, vol. 130 no. 44
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The Journal of Chemical Physics, vol. 129 no. 15
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Organic & Biomolecular Chemistry, vol. 6 no. 18
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The Journal of Chemical Physics, vol. 129 no. 6
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The Journal of Chemical Physics, vol. 129 no. 5
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The Journal of Chemical Physics, vol. 129 no. 4
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The Journal of Chemical Physics, vol. 128 no. 12
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 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.,
Journal of Physical Chemistry B, vol. 112 no. 10
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Annual Review of Physical Chemistry, vol. 59
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The Journal of Chemical Physics, vol. 128 no. 3
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(August, 2007) .
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The Journal of Physical Chemistry A, vol. 111 no. 26
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Journal of Chemical Theory and Computation, vol. 3 no. 2
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(1996),
pp. 27442750 [abs]
.
 PérezJordá, J; Yang, W, A simple O(N log N) algorithm for the rapid evaluation of particleparticle interactions,
Chemical Physics Letters, vol. 247 no. 46
(December, 1995),
pp. 484490 [doi] [abs]
.
 Parr, RG; Yang, W, Densityfunctional theory of the electronic structure of molecules.,
Annual Review of Physical Chemistry, vol. 46 no. 1
(January, 1995),
pp. 701728 [doi] [abs]
.
 Wei, P; Yang, W, Structure and stability of molybdenum carbide clusters (MoC4)n (n=1 to 4) and their anions,
Physical Review. B, Condensed Matter, vol. 51 no. 11
(1995),
pp. 72247230 [doi] [abs]
.
 Zhao, Q; Yang, W, Analytical energy gradients and geometry optimization in the divideandconquer method for large molecules,
The Journal of Chemical Physics, vol. 102 no. 24
(1995),
pp. 95989603 [abs]
.
 York, DM; Yang, W; Lee, H; Darden, T; Pedersen, LG, Toward the accurate modeling of DNA: The importance of longrange electrostatics,
Journal of the American Chemical Society, vol. 117 no. 17
(1995),
pp. 50015002 .
 Yang, W; Lee, TS, A densitymatrix divideandconquer approach for electronic structure calculations of large molecules,
The Journal of Chemical Physics, vol. 103 no. 13
(1995),
pp. 56745678 [abs]
.
 PérezJorda, J; Yang, W, An algorithm for 3D numerical integration that scales linearly with the size of the molecule,
Chemical Physics Letters, vol. 241 no. 4
(1995),
pp. 469476 [abs]
.
 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, vol. 102 no. 19
(1995),
pp. 75497556 [abs]
.
 ZHU, TH; YANG, WT, STRUCTURE OF THE AMMONIA DIMER STUDIED BY DENSITYFUNCTIONAL THEORY,
International Journal of Quantum Chemistry, vol. 49 no. 5
(February, 1994),
pp. 613623 [Gateway.cgi], [doi] .
 York, D; Yang, W, The fast Fourier Poisson method for calculating Ewald sums,
The Journal of Chemical Physics, vol. 101 no. 4
(1994),
pp. 32983300 [abs]
.
 Lu, JP; Yang, W, Shape of large single and multipleshell fullerenes,
Physical Review. B, Condensed Matter, vol. 49 no. 16
(1994),
pp. 1142111424 [doi] [abs]
.
 York, D; Lu, JP; Yang, W, Densityfunctional calculations of the structure and stability of C240,
Physical Review. B, Condensed Matter, vol. 49 no. 12
(1994),
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.
 ZHU, TH; LEE, CT; YANG, WT, EXAMINATION OF SEVERAL EXCHANGECORRELATION ENERGY FUNCTIONALS BY ACCURATE SELFCONSISTENT ATOMIC CALCULATIONS (VOL 98, PG 4814, 1993),
The Journal of Chemical Physics, vol. 99 no. 5
(September, 1993),
pp. 42394239 [doi] .
 Zhu, T; Lee, C; Yang, W, Erratum: Examination of several exchangecorrelation energy functionals by accurate selfconsistent atomic calculations (Journal of Chemical Physics (1993) 98 (4814)),
The Journal of Chemical Physics, vol. 99 no. 5
(1993),
pp. 4239 .
 Bemish, RJ; Block, PA; Pedersen, LG; Weitao, Y; Miller, RE, The ArC_{2}H_{2} intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions,
The Journal of Chemical Physics, vol. 99 no. 11
(1993),
pp. 85858598 [abs]
.
 Zhu, T; Lee, C; Yang, W, Examination of several exchangecorrelation energy functionals by accurate selfconsistent atomic calculations,
The Journal of Chemical Physics, vol. 98 no. 6
(1993),
pp. 48144821(Erratum: J. Chem. Phys. 99, 4329 (1993).)
[abs]
.
 Lee, C; Fitzgerald, G; Yang, W, Nonlocal density functional calculations: Comparison of two implementation schemes,
The Journal of Chemical Physics, vol. 98 no. 4
(1993),
pp. 29712974 [abs]
.
 Bemish, RJ; Block, PA; Pedersen, LG; Yang, W; Miller, RE, The arc2h2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions,
J. Chem. Phys., vol. 99 no. 11
(1993),
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 LEE, CT; YANG, WT, THE DIVIDEANDCONQUER DENSITYFUNCTIONAL APPROACH  MOLECULAR INTERNALROTATION AND DENSITY OF STATES,
The Journal of Chemical Physics, vol. 96 no. 3
(February, 1992),
pp. 24082411 [Gateway.cgi], [doi] .
 Chengteh Lee and Weitao Lee, The dividefunctional approach: molecular internal rotation and density of states,
J. Chem. Phys., vol. 96
(1992),
pp. 24082411 .
 Yang, W, Electron density as the basic variable: a divideandconquer approach to the ab initio computation of large molecules,
Journal of Molecular Structure: Theochem, vol. 255 no. C
(1992),
pp. 461479(Invited paper for the special issue
on "Electron Density and Chemical Reactions".)
[doi] [abs]
.
 Crawford, TD; Yang, W, The Hartley basis functions and transform: alternatives to plane waves and the Fourier transform,
Chemical Physics Letters, vol. 192 no. 1
(1992),
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.
 Yang, W, Direct calculation of electron density in densityfunctional theory: Implementation for benzene and a tetrapeptide,
Physical Review A, vol. 44 no. 11
(December, 1991),
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.
 Yang, W, Direct calculation of electron density in densityfunctional theory,
Physical Review Letters, vol. 66 no. 11
(March, 1991),
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.
 Yang, W, A local projection method for the linear combination of atomic orbital implementation of densityfunctional theory,
The Journal of Chemical Physics, vol. 94 no. 2
(1991),
pp. 12081214 [abs]
.
 Yang, W, Integral Formulation of DensityFunctional Theory, edited by Samuel B. Trickey,
Advances in Quantum Chemistry, vol. 21 no. C
(1990),
pp. 293302(Invited paper.)
[doi] [abs]
.
 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, vol. 92 no. 1
(1990),
pp. 522526 [abs]
.
 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., vol. 38
(1990),
pp. 819 .
 Yang, W; Peet, AC; Miller, WH, A collocation approach for quantum scattering based on the Smatrix version of the Kohn variational principle,
The Journal of Chemical Physics, vol. 91 no. 12
(1989),
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.
 Yang, W; Miller, WH, Block Lanczos approach combined with matrix continued fraction for the Smatrix Kohn variational principle in quantum scattering,
The Journal of Chemical Physics, vol. 91 no. 6
(1989),
pp. 35043508 [abs]
.
 Peet, AC; Yang, W, An adapted form of the collocation method for calculating energy levels of rotating atomdiatom complexes,
The Journal of Chemical Physics, vol. 91 no. 11
(1989),
pp. 65986612 [abs]
.
 Peet, AC; Yang, W, The collocation method for calculating vibrational bound states of molecular systems  with application to ArHCl,
The Journal of Chemical Physics, vol. 90 no. 3
(1989),
pp. 17461751 [abs]
.
 Lee, C; Yang, W; Parr, RG, Local softness and chemical reactivity in the molecules CO, SCN− and H2CO,
Journal of Molecular Structure: Theochem, vol. 163 no. C
(January, 1988),
pp. 305313 [doi] [abs]
.
 Lee, C; Yang, W; Parr, RG, Development of the ColleSalvetti correlationenergy formula into a functional of the electron density,
Physical Review. B, Condensed Matter, vol. 37 no. 2
(January, 1988),
pp. 785789 [doi] [abs]
.
 Chengteh Lee, Weitao Yang, and Robert G. Parr, Local softness and chemical reactivity in the molecules co, scn, and h co, vol. 163
(1988),
pp. 305 .
 Yang, W; Peet, AC, The collocation method for bound solutions of the Schrödinger equation,
Chemical Physics Letters, vol. 153 no. 1
(1988),
pp. 98104 [doi] [abs]
.
 Yang, W, Dynamic linear response of manyelectron systems: An integral formulation of densityfunctional theory,
Physical Review A, vol. 38 no. 11
(1988),
pp. 55125519 [doi] [abs]
.
 Yang, W, Thermal properties of manyelectron systems: An integral formulation of densityfunctional theory,
Physical Review A, vol. 38 no. 11
(1988),
pp. 55045511 [doi] [abs]
.
 Yang, W, Ab initio approach for manyelectron systems without invoking orbitals: An integral formulation of densityfunctional theory,
Physical Review A, vol. 38 no. 11
(1988),
pp. 54945503 [doi] [abs]
.
 Yang, W; Parr, RG; Uytterhoeven, L, New relation between hardness and compressibility of minerals,
Physics and Chemistry of Minerals, vol. 15 no. 2
(1987),
pp. 191195 [doi] [abs]
.
 Yang, W, Ab initio approach for manyelectron systems without invoking orbitals: An integral formulation of densityfunctional theory,
Physical Review Letters, vol. 59 no. 14
(1987),
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.
 Xue, W; Yang, W, Application of a scaled particle theory to polar solute system and calculation of the salt effect constant,
Acta PhysicaChimica Sinica, vol. 3
(1987),
pp. 258 .
 Yang, W; Mortier, WJ, The use of global and local molecular parameters for the analysis of the gasphase basicity of amines.,
Journal of the American Chemical Society, vol. 108 no. 19
(September, 1986),
pp. 57085711 [doi] [abs]
.
 Yang, W; Parr, RG; Lee, C, Various functionals for the kinetic energy density of an atom or molecule,
Physical Review A, vol. 34 no. 6
(1986),
pp. 45864590 [doi] [abs]
.
 Yang, W, Gradient correction in ThomasFermi theory,
Physical Review A, vol. 34 no. 6
(1986),
pp. 45754585 [doi] [abs]
.
 Yang, W; Harriman, JE, Analysis of the kinetic energy functional in density functional theory,
The Journal of Chemical Physics, vol. 84 no. 6
(1986),
pp. 33203323 [abs]
.
 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, vol. 82 no. 20
(October, 1985),
pp. 67236726 [doi] [abs]
.
 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, vol. 89 no. 25
(1985),
pp. 54125414 [abs]
.
 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, vol. 83 no. 5
(1985),
pp. 23342336 [abs]
.
 Yang, W; Parr, RG; Pucci, R, Electron density, Kohn–Sham frontier orbitals, and Fukui functions,
The Journal of Chemical Physics, vol. 81 no. 6
(September, 1984),
pp. 28622863 [doi] .
 Parr, RG; Yang, W, Density functional approach to the frontierelectron theory of chemical reactivity,
Journal of the American Chemical Society, vol. 106 no. 14
(July, 1984),
pp. 40494050 [doi] .

Chapter in Book

 G. A. CISNEROS and W. T. YANG, Comparison of reaction barriers in energy and free energy for enzyme catalysis,
in Multiscale Quantum Models for Biocatalysis, edited by D. York and T.S. Lee
(2009),
pp. 5778, London: SpringerVerlag .
 Paul W. Ayers and Weitao Yang, Densityfunctional theory,
in Computational Medicinal Chemistry and Drug Discovery, edited by Wilfried Langenaeker
(2003) .
 Yingkai Zhang, Haiyan Liu, and Weitao Yang, Ab initio qm/mm and free energy calculations of enzyme reactions,
in Computational Methods for MacromoleculesChallenges and Applications, Springer Verlag's Lecture Notes Series in Computational Science and Engineering, edited by T. Schlick and H.H. Gan
(2002),
pp. 332=354, Springer, New York .
 Zhenyu Lu, Haiyan Liu, Marcus Elstner, and Weitao Yang, Parameterization of cosmo solvent model for selfconsistent charge densityfunctional based tightbinding calculations,
in Reviews in Modern Quantum Chemistry: A Celebration Of The Contributions of R.G. PARR, edited by K.D. Sen
(2002),
pp. 16061614, World Scientific, Singapore .
 Weitao Yang and José M. PérezJordá, Linear scaling methods for electronic structure calculations,
in Encyclopedia of Computational Chemistry, edited by P.v.R. Schleyer
(1998),
pp. 14961513, John Wiley & Sons .
 Weitao Yang and Zhongxiang Zhou, Electronic structure of solidstate systems via the divideandconquer method,
in Electronic Functional Theory of Molecules, Clusters, and Solids, edited by D.E. Ellis
(1994),
pp. 177188, Kluwer Academic Publishers, Dordrecht .
 Weitao Yang, Densityfunctional theory of large systems: a divideandconquer approach,
in CondensedMatter Theories, edited by L. Blum and F.B. Malik, vol. 8
(1993),
pp. 367372, Plenum Press, Berlin .
 Weitao Yang, Some remarks on scaling relations in densityfunctional theory,
in Density Matrices and DensityFunctionals, edited by R. Erdahl and Jr. V. H. Smith
(1987),
pp. 499506, D. Reidel Publishing Company, Dordrecht, Holland .