Ke R. Yang, Ph.D. - Publications

Affiliations: 
2008-2014 Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
 2014- Chemistry Yale University, New Haven, CT 
Area:
Theoretical and Computational Chemistry

31 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any innacuracies, 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
2018 Zhao Y, Yan X, Yang KR, Cao S, Dong Q, Thorne JE, Materna KL, Zhu S, Pan X, Flytzani-Stephanopoulos M, Brudvig GW, Batista VS, Wang D. End-On Bound Iridium Dinuclear Heterogeneous Catalysts on WO for Solar Water Oxidation. Acs Central Science. 4: 1166-1172. PMID 30276249 DOI: 10.1021/acscentsci.8b00335  0.56
2018 Li W, Yang KR, Yao X, He Y, Dong Q, Brudvig GW, Batista VS, Wang D. Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions. Acs Applied Materials & Interfaces. PMID 29792412 DOI: 10.1021/acsami.8b05190  0.56
2018 Zhao Y, Yang KR, Wang Z, Yan X, Cao S, Ye Y, Dong Q, Zhang X, Thorne JE, Jin L, Materna KL, Trimpalis A, Bai H, Fakra SC, Zhong X, et al. Stable iridium dinuclear heterogeneous catalysts supported on metal-oxide substrate for solar water oxidation. Proceedings of the National Academy of Sciences of the United States of America. PMID 29507243 DOI: 10.1073/pnas.1722137115  0.56
2018 Han N, Yang KR, Lu Z, Li Y, Xu W, Gao T, Cai Z, Zhang Y, Batista VS, Liu W, Sun X. Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid. Nature Communications. 9: 924. PMID 29500361 DOI: 10.1038/s41467-018-03429-z  0.56
2018 Mandal L, Yang KR, Motapothula MR, Ren D, Lobaccaro P, Patra A, Sherburne M, Batista VS, Yeo BS, Ager JW, Martin J, Venkatesan T. Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time. Acs Applied Materials & Interfaces. PMID 29437377 DOI: 10.1021/acsami.7b15418  0.56
2018 He Y, Fishman ZS, Yang KR, Ortiz B, Liu C, Goldsamt J, Batista VS, Pfefferle LD. Hydrophobic CuO Nanosheets Functionalized with Organic Adsorbates. Journal of the American Chemical Society. PMID 29298055 DOI: 10.1021/jacs.7b11654  0.56
2017 Fishman ZS, He Y, Yang KR, Lounsbury AW, Zhu J, Tran TM, Zimmerman JB, Batista VS, Pfefferle LD. Hard templating ultrathin polycrystalline hematite nanosheets: effect of nano-dimension on CO2 to CO conversion via the reverse water-gas shift reaction. Nanoscale. PMID 28832044 DOI: 10.1039/c7nr03522e  0.56
2017 Paukku Y, Yang KR, Varga Z, Song G, Bender JD, Truhlar DG. Potential energy surfaces of quintet and singlet O4. The Journal of Chemical Physics. 147: 034301. PMID 28734300 DOI: 10.1063/1.4993624  0.88
2017 Liu W, Jiang J, Yang KR, Mi Y, Kumaravadivel P, Zhong Y, Fan Q, Weng Z, Wu Z, Cha JJ, Zhou H, Batista VS, Brudvig GW, Wang H. Ultrathin dendrimer-graphene oxide composite film for stable cycling lithium-sulfur batteries. Proceedings of the National Academy of Sciences of the United States of America. PMID 28320950 DOI: 10.1073/pnas.1620809114  0.56
2016 Mi Y, Liu W, Yang KR, Jiang J, Fan Q, Weng Z, Zhong Y, Wu Z, Brudvig GW, Batista VS, Zhou H, Wang H. Ferrocene-Promoted Long-Cycle Lithium-Sulfur Batteries. Angewandte Chemie (International Ed. in English). PMID 27779359 DOI: 10.1002/anie.201609147  0.56
2016 Yang KR, Matula AJ, Kwon G, Hong J, Sheehan SW, Thomsen JM, Brudvig GW, Crabtree RH, Tiede DM, Chen LX, Batista VS. Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-Ray Scattering and EXAFS Spectroscopy. Journal of the American Chemical Society. PMID 27087202 DOI: 10.1021/jacs.6b01750  0.56
2015 Li C, Koenigsmann C, Ding W, Rudshteyn B, Yang KR, Regan KP, Konezny SJ, Batista VS, Brudvig GW, Schmuttenmaer CA, Kim JH. Facet-dependent photoelectrochemical performance of TiO2 nanostructures: an experimental and computational study. Journal of the American Chemical Society. 137: 1520-9. PMID 25563343 DOI: 10.1021/ja5111078  0.56
2015 Khan S, Yang KR, Ertem MZ, Batista VS, Brudvig GW. Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects Acs Catalysis. 5: 7104-7113. DOI: 10.1021/acscatal.5b01976  0.56
2015 Rivalta I, Yang KR, Brudvig GW, Batista VS. Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer Acs Catalysis. 5: 2384-2390. DOI: 10.1021/acscatal.5b00048  0.56
2014 Xu X, Yang KR, Truhlar DG. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms. Journal of Chemical Theory and Computation. 10: 2070-84. PMID 26580534 DOI: 10.1021/ct500128s  0.88
2014 Yang KR, Xu X, Truhlar DG. Anchor Points Reactive Potential for Bond-Breaking Reactions. Journal of Chemical Theory and Computation. 10: 924-33. PMID 26580172 DOI: 10.1021/ct401074s  0.88
2014 Luo S, Averkiev B, Yang KR, Xu X, Truhlar DG. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations. Journal of Chemical Theory and Computation. 10: 102-21. PMID 26579895 DOI: 10.1021/ct400712k  0.88
2014 Xu X, Zheng J, Yang KR, Truhlar DG. Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling. Journal of the American Chemical Society. 136: 16378-86. PMID 25348802 DOI: 10.1021/ja509016a  0.88
2014 Wang B, Yang KR, Xu X, Isegawa M, Leverentz HR, Truhlar DG. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates. Accounts of Chemical Research. 47: 2731-8. PMID 24841937 DOI: 10.1021/ar500068a  0.88
2014 Yang KR, Xu X, Zheng J, Truhlar DG. Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol Chemical Science. 5: 4661-4680. DOI: 10.1039/c4sc01967a  0.88
2014 Xu X, Yang KR, Truhlar DG. Testing noncollinear spin-flip, collinear spin-flip, and conventional time-dependent density functional theory for predicting electronic excitation energies of closed-shell atoms Journal of Chemical Theory and Computation. 10: 2070-2084. DOI: 10.1021/ct500128s  0.88
2014 Yang KR, Xu X, Truhlar DG. Anchor points reactive potential for bond-breaking reactions Journal of Chemical Theory and Computation. 10: 924-933. DOI: 10.1021/ct401074s  0.88
2014 Luo S, Averkiev B, Yang KR, Xu X, Truhlar DG. Density functional theory of open-shell systems. The 3d-series transition-metal atoms and their cations Journal of Chemical Theory and Computation. 10: 102-121. DOI: 10.1021/ct400712k  0.88
2014 Bender JD, Nompelis I, Valentini P, Schwartzentruber T, Candler GV, Doraiswamy S, Paukku Y, Yang KR, Varga Z, Truhlar DG. Quasiclassical trajectory analysis of the N2 + N2 reaction using a new ab initio potential energy surface Aiaa Aviation 2014 -11th Aiaa/Asme Joint Thermophysics and Heat Transfer Conference 0.88
2013 Yang KR, Jalan A, Green WH, Truhlar DG. Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate. Journal of Chemical Theory and Computation. 9: 418-431. PMID 26589044 DOI: 10.1021/ct3009528  0.88
2013 Xu X, Yang KR, Truhlar DG. Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol. Journal of Chemical Theory and Computation. 9: 3612-3625. PMID 26584115 DOI: 10.1021/ct400447f  0.88
2013 Paukku Y, Yang KR, Varga Z, Truhlar DG. Global ab initio ground-state potential energy surface of N4. The Journal of Chemical Physics. 139: 044309. PMID 23901982 DOI: 10.1063/1.4811653  0.88
2013 Jalan A, Alecu IM, Meana-Pañeda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH. New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides. Journal of the American Chemical Society. 135: 11100-14. PMID 23862563 DOI: 10.1021/ja4034439  0.88
2013 Xu X, Yang KR, Truhlar DG. Diabatic molecular orbitals, potential energies, and potential energy surface couplings by the 4-fold way for photodissociation of phenol Journal of Chemical Theory and Computation. 9: 3612-3625. DOI: 10.1021/ct400447f  0.88
2013 Yang KR, Jalan A, Green WH, Truhlar DG. Which Ab initio wave function methods are adequate for quantitative calculations of the energies of biradicals? the performance of coupled-cluster and multi-reference methods along a single-bond dissociation coordinate Journal of Chemical Theory and Computation. 9: 418-431. DOI: 10.1021/ct3009528  0.88
2013 Yang KR, Xu X, Truhlar DG. Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals Chemical Physics Letters. 573: 84-89. DOI: 10.1016/j.cplett.2013.04.036  0.88
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