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

204 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
2019 Wang P, Yang W, Shen S, Wu C, Wen L, Cheng Q, Zhang B, Wang X. Differential Diagnosis and Precision Therapy of Two Typical Malignant Cutaneous Tumors Leveraging on Their Tumor Microenvironment: A Photomedicine Strategy. Acs Nano. PMID 31585038 DOI: 10.1021/acsnano.9b04070  0.88
2019 Wu X, Yang H, Yang W, Chen X, Gao J, Gong X, Wang H, Duan Y, Wei D, Chang J. Nanoparticle-based diagnostic and therapeutic systems for brain tumors. Journal of Materials Chemistry. B. 7: 4734-4750. PMID 31389961 DOI: 10.1039/c9tb00860h  1
2019 Xiang C, Zhong X, Yang W, Majeed MI, Wang J, Yu J, Hu J, Xu Z, Tan B, Zhang B, Yan W. FeO Nanoparticles Functionalized with Polymer Ligand for T-Weighted MRI In Vitro and In Vivo. Polymers. 11. PMID 31091782 DOI: 10.3390/polym11050882  1
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  0.84
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  0.84
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  0.92
2019 Yao D, Yang S, Wang Y, Bian K, Yang W, Wang D, Zhang B. An ALP-activatable and mitochondria-targeted probe for prostate cancer-specific bimodal imaging and aggregation-enhanced photothermal therapy. Nanoscale. PMID 30882834 DOI: 10.1039/c9nr00913b  0.88
2019 Li S, Zhan L, Sun C, Zhu H, Zhou G, Yang W, Shi M, Li CZ, Hou J, Li Y, Chen H. Highly Efficient Fullerene-Free Organic Solar Cells Operate at Near Zero HOMO Offsets. Journal of the American Chemical Society. PMID 30685975 DOI: 10.1021/jacs.8b12126  0.8
2019 Yu J, Yang W, Xing S, Wang J, Han H, Zhang P, Xiang C, Zhang B. Blended gold/MnO@BSA nanoparticles for fluorometric and magnetic resonance determination of ascorbic acid. Mikrochimica Acta. 186: 89. PMID 30631952 DOI: 10.1007/s00604-018-3205-8  1
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  0.92
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  0.8
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  0.92
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  0.96
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  1
2018 Yang W, Shi X, Shi Y, Yao D, Chen S, Zhou X, Zhang B. Beyond the Roles in Biomimetic Chemistry: An Insight into the Intrinsic Catalytic Activity of an Enzyme for Tumor-Selective Phototheranostics. Acs Nano. PMID 30418734 DOI: 10.1021/acsnano.8b05797  0.88
2018 Mondal M, Yang Y, Yang L, Yang W, Gao YQ. The role of conformational fluctuations of protein towards methylation in DNA by cytosine-5-Methyltransferase. Journal of Chemical Theory and Computation. PMID 30403861 DOI: 10.1021/acs.jctc.8b00732  1
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  0.92
2018 Wu G, Fu R, Chen J, Yang W, Ren J, Guo X, Ni Z, Pi X, Li CZ, Li H, Chen H. Perovskite/Organic Bulk-Heterojunction Integrated Ultrasensitive Broadband Photodetectors with High Near-Infrared External Quantum Efficiency over 70. Small (Weinheim An Der Bergstrasse, Germany). e1802349. PMID 30168671 DOI: 10.1002/smll.201802349  0.8
2018 Yang S, Yao D, Wang Y, Yang W, Zhang B, Wang D. Enzyme-triggered self-assembly of gold nanoparticles for enhanced retention effects and photothermal therapy of prostate cancer. Chemical Communications (Cambridge, England). PMID 30110025 DOI: 10.1039/c8cc05136d  0.88
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  1
2018 Wang H, Yang W. Force Field for Water Based on Neural Network. The Journal of Physical Chemistry Letters. PMID 29775313 DOI: 10.1021/acs.jpclett.8b01131  1
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  0.48
2018 Zhang B, Yan W, Zhu Y, Yang W, Le W, Chen B, Zhu R, Cheng L. Nanomaterials in Neural-Stem-Cell-Mediated Regenerative Medicine: Imaging and Treatment of Neurological Diseases. Advanced Materials (Deerfield Beach, Fla.). e1705694. PMID 29543350 DOI: 10.1002/adma.201705694  0.88
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  0.92
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  0.76
2018 Yang W, Wu X, Dou Y, Chang J, Xiang C, Yu J, Wang J, Wang X, Zhang B. A human endogenous protein exerts multi-role biomimetic chemistry in synthesis of paramagnetic gold nanostructures for tumor bimodal imaging. Biomaterials. 161: 256-269. PMID 29425846 DOI: 10.1016/j.biomaterials.2018.01.050  1
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  0.76
2017 Li G, Zhang D, Yu Y, Huang S, Yang W, Cao L. Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis. Journal of the American Chemical Society. PMID 29068681 DOI: 10.1021/jacs.7b07450  0.92
2017 Wang J, Zhong Y, Wang X, Yang W, Bai F, Zhang B, Alarid L, Bian K, Fan H. pH-Dependent Assembly of Porphyrin-Silica Nanocomposites and their Application in Targeted Photodynamic Therapy. Nano Letters. PMID 29019240 DOI: 10.1021/acs.nanolett.7b03310  1
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  1
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  0.92
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  1
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  1
2017 Ayers P, Yang W. Robert G. Parr (1921-2017). Angewandte Chemie (International Ed. in English). PMID 28776903 DOI: 10.1002/anie.201705477  0.56
2017 Zhang X, Wu G, Yang S, Fu W, Zhang Z, Chen C, Liu W, Yan J, Yang W, Chen H. Vertically Oriented 2D Layered Perovskite Solar Cells with Enhanced Efficiency and Good Stability. Small (Weinheim An Der Bergstrasse, Germany). PMID 28692766 DOI: 10.1002/smll.201700611  0.88
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  0.92
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  1
2017 Scholl ZN, Yang W, Marszalek PE. Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase. Biophysical Journal. 112: 1829-1840. PMID 28494954 DOI: 10.1016/j.bpj.2017.03.028  0.8
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  1
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  0.36
2017 Hou B, Yang W, Dong C, Zheng B, Zhang Y, Wu J, Wang H, Chang J. Controlled co-release of doxorubicin and reactive oxygen species for synergistic therapy by NIR remote-triggered nanoimpellers. Materials Science & Engineering. C, Materials For Biological Applications. 74: 94-102. PMID 28254338 DOI: 10.1016/j.msec.2017.02.016  1
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  0.92
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  0.84
2017 Lewis CA, Shen L, Yang W, Wolfenden R. Three pyrimidine decarboxylations in the absence of a catalyst. Biochemistry. PMID 28225618 DOI: 10.1021/acs.biochem.7b00055  0.76
2017 Hou B, Zheng B, Yang W, Dong C, Wang H, Chang J. Construction of near infrared light triggered nanodumbbell for cancer photodynamic therapy. Journal of Colloid and Interface Science. 494: 363-372. PMID 28167424 DOI: 10.1016/j.jcis.2017.01.053  1
2016 Dou Y, Li X, Yang W, Guo Y, Wu M, Liu Y, Li X, Zhang X, Chang J. PB@Au Core-Satellite Multifunctional Nanotheranostics for Magnetic Resonance/CT Imaging in vivo and Synergetic Photothermal/Radiosensitive therapy. Acs Applied Materials & Interfaces. PMID 28029033 DOI: 10.1021/acsami.6b13493  0.88
2016 Zhang B, Yang W, Yu J, Guo W, Wang J, Liu S, Xiao Y, Shi D. Green Synthesis of Sub-10 nm Gadolinium-Based Nanoparticles for Sparkling Kidneys, Tumor, and Angiogenesis of Tumor-Bearing Mice in Magnetic Resonance Imaging. Advanced Healthcare Materials. PMID 28004887 DOI: 10.1002/adhm.201600865  1
2016 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. PMID 27977198 DOI: 10.1021/jacs.6b05940  0.92
2016 Dong C, Liu Z, Wang S, Zheng B, Guo W, Yang W, Gong X, Wu X, Wang H, Chang J. A Protein-Polymer Bioconjugate-Coated Upconversion Nanosystem for Simultaneous Tumor Cell Imaging, Photodynamic Therapy, and Chemotherapy. Acs Applied Materials & Interfaces. 8: 32688-32698. PMID 27934134 DOI: 10.1021/acsami.6b11803  1
2016 Yang W, Guo W, Le W, Lv G, Zhang F, Shi L, Wang X, Wang J, Wang S, Chang J, Zhang B. Albumin-Bioinspired Gd:CuS Nanotheranostic Agent for In Vivo Photoacoustic/Magnetic Resonance Imaging-Guided Tumor-Targeted Photothermal Therapy. Acs Nano. PMID 27791364 DOI: 10.1021/acsnano.6b05760  1
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  0.92
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  1
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  1
2016 Scholl ZN, Li Q, Yang W, Marszalek PE. Single-molecule force-spectroscopy reveals the calcium dependency of the alternative conformations in the native state of a βγ-crystallin protein. The Journal of Biological Chemistry. PMID 27378818 DOI: 10.1074/jbc.M116.729525  0.8
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  1
2016 Zhang J, Hao GY, Yao C, Yu J, Wang J, Yang W, Hu C, Zhang B. Albumin-mediated Biomineralization of Paramagnetic NIR Ag2S QDs for Tiny Tumor Bimodal Targeted Imaging in vivo. Acs Applied Materials & Interfaces. PMID 27300300 DOI: 10.1021/acsami.6b04738  1
2016 Yang Y, Shen L, Zhang D, Yang W. Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations. The Journal of Physical Chemistry Letters. PMID 27293013 DOI: 10.1021/acs.jpclett.6b00936  1
2016 Rupakheti CR, Al-Saadon R, Zhang Y, Virshup AM, Zhang P, Yang W, Beratan DN. Diverse Optimal Molecular Libraries for Organic Light Emitting Diodes. Journal of Chemical Theory and Computation. PMID 26950518 DOI: 10.1021/acs.jctc.5b00829  1
2016 Wang S, Yang W, Du H, Guo F, Wang H, Chang J, Gong X, Zhang B. Multifunctional reduction-responsive SPIO&DOX-loaded PEGylated polymeric lipid vesicles for magnetic resonance imaging-guided drug delivery. Nanotechnology. 27: 165101. PMID 26941226 DOI: 10.1088/0957-4484/27/16/165101  0.84
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  1
2016 Du H, Yu J, Guo D, Yang W, Wang J, Zhang B. Improving MR Imaging Sensitivity of Upconversion Nanoparticles by an Internal-and-External Incorporation of Gd3+ Strategy for in vivo Tumor Targeted Imaging. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26740341 DOI: 10.1021/acs.langmuir.5b04186  0.84
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  1
2015 Wang S, Yang W, Cui J, Li X, Dou Y, Su L, Chang J, Wang H, Li X, Zhang B. pH- and NIR light responsive nanocarriers for combination treatment of chemotherapy and photodynamic therapy. Biomaterials Science. PMID 26623461 DOI: 10.1039/c5bm00328h  0.84
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  0.64
2015 Yang W, Guo W, Gong X, Zhang B, Wang S, Chen N, Yang W, Tu Y, Fang X, Chang J. Facile Synthesis of Gd-Cu-In-S/ZnS Bimodal Quantum Dots with Optimized Properties for Tumor Targeted Fluorescence/MR In Vivo Imaging. Acs Applied Materials & Interfaces. PMID 26257133 DOI: 10.1021/acsami.5b05372  0.88
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  0.92
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  1
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  0.84
2015 Scholl ZN, Yang W, Marszalek PE. Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization. Acs Nano. 9: 1189-97. PMID 25639698 DOI: 10.1021/nn504686f  1
2015 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. 55: 529-37. PMID 25594586 DOI: 10.1021/ci500749q  1
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  1
2014 Guo W, Yang W, Wang Y, Sun X, Liu Z, Zhang B, Chang J, Chen X. Color Tunable Gd-Zn-Cu-In-S/ZnS Quantum Dots for Dual Modality Magnetic Resonance and Fluorescence Imaging. Nano Research. 7: 1581-1591. PMID 25485043 DOI: 10.1007/s12274-014-0518-8  0.88
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  1
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  1
2014 Scholl ZN, Yang W, Marszalek PE. Chaperones rescue luciferase folding by separating its domains. The Journal of Biological Chemistry. 289: 28607-18. PMID 25160632 DOI: 10.1074/jbc.M114.582049  1
2014 Shenvi N, van Aggelen H, Yang Y, Yang W. Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)). The Journal of Chemical Physics. 141: 024119. PMID 25028011 DOI: 10.1063/1.4886584  1
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  1
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  0.92
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  1
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  1
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  1
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  1
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  0.84
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  1
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  1
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  0.92
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  0.8
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  1
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  0.76
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  0.64
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  1
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  0.92
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  1
2013 Wang J, Yang W. Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase. The Journal of Physical Chemistry. B. 117: 9354-61. PMID 23875675 DOI: 10.1021/jp404948c  1
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  1
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  0.8
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  1
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  1
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  0.8
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  0.8
2012 Shenvi N, Yang W. Achieving partial decoherence in surface hopping through phase correction. The Journal of Chemical Physics. 137: 22A528. PMID 23249065 DOI: 10.1063/1.4746407  0.68
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  0.8
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  1
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  1
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  1
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  0.48
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  0.8
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  1
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  0.68
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  0.92
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  1
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  1
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  0.76
2012 Cohen AJ, Mori-Sánchez P, Yang W. Challenges for density functional theory. Chemical Reviews. 112: 289-320. PMID 22191548 DOI: 10.1021/cr200107z  0.8
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  0.8
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  0.68
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  0.8
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  0.8
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  1
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  0.8
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  1
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  1
2011 Shenvi N, Subotnik JE, Yang W. Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. The Journal of Chemical Physics. 134: 144102. PMID 21495737 DOI: 10.1063/1.3575588  1
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  0.76
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  1
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  1
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  0.8
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  1
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  1
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  1
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  0.48
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  0.8
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  0.8
2010 Chen Z, Concepcion JJ, Hu X, Yang W, Hoertz PG, Meyer TJ. Concerted O atom-proton transfer in the O-O bond forming step in water oxidation. Proceedings of the National Academy of Sciences of the United States of America. 107: 7225-9. PMID 20360565 DOI: 10.1073/pnas.1001132107  1
2010 Zheng X, Ke SH, Yang W. Conductive junctions with parallel graphene sheets. The Journal of Chemical Physics. 132: 114703. PMID 20331312 DOI: 10.1063/1.3357416  0.8
2010 Hu X, Hu H, Beratan DN, Yang W. A gradient-directed Monte Carlo approach for protein design. Journal of Computational Chemistry. 31: 2164-8. PMID 20186860 DOI: 10.1002/jcc.21506  1
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  1
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  0.8
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  0.92
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  0.8
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  0.8
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  1
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  0.92
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  1
2009 Balabin IA, Yang W, Beratan DN. Coarse-grained modeling of allosteric regulation in protein receptors. Proceedings of the National Academy of Sciences of the United States of America. 106: 14253-8. PMID 19706508 DOI: 10.1073/pnas.0901811106  1
2009 Kasper AC, Moon EJ, Hu X, Park Y, Wooten CM, Kim H, Yang W, Dewhirst MW, Hong J. Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations. Bioorganic & Medicinal Chemistry Letters. 19: 3783-6. PMID 19423348 DOI: 10.1016/j.bmcl.2009.04.071  1
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  0.92
2009 Bulat FA, Couchman L, Yang W. Contact geometry and conductance of crossed nanotube junctions under pressure. Nano Letters. 9: 1759-63. PMID 19331377 DOI: 10.1021/nl803388m  0.56
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  1
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  0.8
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  1
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  1
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  0.8
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  1
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  1
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  0.8
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  1
2008 Keinan S, Therien MJ, Beratan DN, Yang W. Molecular design of porphyrin-based nonlinear optical materials. The Journal of Physical Chemistry. A. 112: 12203-7. PMID 18973325 DOI: 10.1021/jp806351d  1
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  1
2008 Ke SH, Yang W, Baranger HU. Quantum-interference-controlled molecular electronics. Nano Letters. 8: 3257-61. PMID 18803424 DOI: 10.1021/nl8016175  0.48
2008 Keinan S, Paquette WD, Skoko JJ, Beratan DN, Yang W, Shinde S, Johnston PA, Lazo JS, Wipf P. Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B. Organic & Biomolecular Chemistry. 6: 3256-63. PMID 18802630 DOI: 10.1039/b806712k  1
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  1
2008 Xiao D, Bulat FA, Yang W, Beratan DN. A donor-nanotube paradigm for nonlinear optical materials. Nano Letters. 8: 2814-8. PMID 18698728 DOI: 10.1021/nl801388z  1
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  0.8
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  1
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  0.8
2008 Lee H, Kim KW, Park J, Kim H, Kim S, Kim D, Hu X, Yang W, Hong J. A general strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: substrate-controlled asymmetric total synthesis of (+)-scanlonenyne. Angewandte Chemie (International Ed. in English). 47: 4200-3. PMID 18435525 DOI: 10.1002/anie.200705663  0.8
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  0.92
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  0.92
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Wang W, Qiao J, Wang L, Duan L, Zhang D, Yang W, Qiu Y. Synthesis, structures, and optical properties of cadmium iodide/phenethylamine hybrid materials with controlled structures and emissions. Inorganic Chemistry. 46: 10252-60. PMID 17973475 DOI: 10.1021/ic7007304  0.92
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  0.48
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  0.48
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  0.48
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  1
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  0.8
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  1
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  1
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  1
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+  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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