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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
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54 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
2023 Yang KR, Kyro GW, Batista VS. The landscape of computational approaches for artificial photosynthesis. Nature Computational Science. 3: 504-513. PMID 38177419 DOI: 10.1038/s43588-023-00450-1  0.453
2023 Gebre ST, Kiefer LM, Guo F, Yang KR, Miller C, Liu Y, Kubiak CP, Batista VS, Lian T. Amine Hole Scavengers Facilitate Both Electron and Hole Transfer in a Nanocrystal/Molecular Hybrid Photocatalyst. Journal of the American Chemical Society. PMID 36706437 DOI: 10.1021/jacs.2c13464  0.642
2023 Dong WJ, Xiao Y, Yang KR, Ye Z, Zhou P, Navid IA, Batista VS, Mi Z. Pt nanoclusters on GaN nanowires for solar-asssisted seawater hydrogen evolution. Nature Communications. 14: 179. PMID 36635289 DOI: 10.1038/s41467-023-35782-z  0.45
2022 Zhao Y, Dai S, Yang KR, Cao S, Materna KL, Lant HMC, Kao LC, Feng X, Guo J, Brudvig GW, Flytzani-Stephanopoulos M, Batista VS, Pan X, Wang D. Highly stable preferential carbon monoxide oxidation by dinuclear heterogeneous catalysts. Proceedings of the National Academy of Sciences of the United States of America. 120: e2206850120. PMID 36577066 DOI: 10.1073/pnas.2206850120  0.47
2022 Flesher DA, Liu J, Wiwczar JM, Reiss K, Yang KR, Wang J, Askerka M, Gisriel CJ, Batista VS, Brudvig GW. Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S state of the oxygen-evolving complex. Photosynthesis Research. PMID 35322325 DOI: 10.1007/s11120-022-00911-0  0.751
2022 Gisriel CJ, Wang J, Liu J, Flesher DA, Reiss KM, Huang HL, Yang KR, Armstrong WH, Gunner MR, Batista VS, Debus RJ, Brudvig GW. High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, sp. PCC 6803. Proceedings of the National Academy of Sciences of the United States of America. 119. PMID 34937700 DOI: 10.1073/pnas.2116765118  0.651
2021 Tomanik M, Xu Z, Guo F, Wang Z, Yang KR, Batista VS, Herzon SB. Development of an Enantioselective Synthesis of (-)-Euonyminol. The Journal of Organic Chemistry. PMID 34784213 DOI: 10.1021/acs.joc.1c02167  0.643
2021 Yang KR, Lakshmi KV, Brudvig GW, Batista VS. Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S → S Transition Suppressed by Proton Quantum Delocalization? Journal of the American Chemical Society. PMID 34029102 DOI: 10.1021/jacs.1c00633  0.506
2020 He Y, Guo F, Yang KR, Heinlein JA, Bamonte SM, Fee JJ, Hu S, Suib SL, Haller GL, Batista VS, Pfefferle LD. In situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study. Journal of the American Chemical Society. PMID 32935987 DOI: 10.1021/Jacs.0C07179  0.701
2020 Montgomery MJ, Sugak NV, Yang KR, Rogers JM, Kube SA, Ratinov AC, Schroers J, Batista VS, Pfefferle LD. Semiconductor-to-conductor transition in 2D copper(ii) oxide nanosheets through surface sulfur-functionalization. Nanoscale. PMID 32613999 DOI: 10.1039/D0Nr02208J  0.551
2020 Lakshmi K, Kalendra V, Banerjee G, Ghosh I, Yang K, Batista VS, Brudvig GW. The Mechanism of Substrate Delivery and Activation in the Solar Water Oxidation Reaction of Photosystem II Biophysical Journal. 118: 610a. DOI: 10.1016/J.Bpj.2019.11.3292  0.517
2019 Mesa CA, Francàs L, Yang KR, Garrido-Barros P, Pastor E, Ma Y, Kafizas A, Rosser TE, Mayer MT, Reisner E, Grätzel M, Batista VS, Durrant JR. Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT. Nature Chemistry. PMID 31636394 DOI: 10.1038/S41557-019-0347-1  0.579
2019 Amin M, Kaur D, Yang KR, Wang J, Mohamed Z, Brudvig GW, Gunner MR, Batista V. Thermodynamics of the S-to-S state transition of the oxygen-evolving complex of photosystem II. Physical Chemistry Chemical Physics : Pccp. PMID 31517382 DOI: 10.1039/C9Cp02308A  0.533
2019 He Y, Yang KR, Yu Z, Fishman ZS, Achola LA, Tobin ZM, Heinlein JA, Hu S, Suib SL, Batista VS, Pfefferle LD. Catalytic manganese oxide nanostructures for the reverse water gas shift reaction. Nanoscale. PMID 31461104 DOI: 10.1039/C9Nr06078B  0.538
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  0.548
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  0.535
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  0.536
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  0.539
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  0.54
2018 Weng Z, Wu Y, Wang M, Jiang J, Yang K, Huo S, Wang XF, Ma Q, Brudvig GW, Batista VS, Liang Y, Feng Z, Wang H. Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction. Nature Communications. 9: 415. PMID 29379087 DOI: 10.1038/S41467-018-02819-7  0.655
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  0.519
2018 Rudshteyn B, Fisher KJ, Lant HMC, Yang KR, Mercado BQ, Brudvig GW, Crabtree RH, Batista VS. Water-Nucleophilic Attack Mechanism for the CuII(pyalk)2Water-Oxidation Catalyst Acs Catalysis. 8: 7952-7960. DOI: 10.1021/Acscatal.8B02466  0.744
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  0.541
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  0.467
2017 Jiang J, Materna K, Hedström S, Yang K, Crabtree R, Batista V, Brudvig G. Molecular Antimony Complexes for Electrocatalysis: Activity of a Main Group Element in Proton Reduction. Angewandte Chemie (International Ed. in English). PMID 28628943 DOI: 10.1002/Anie.201704700  0.518
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  0.485
2017 Zhong Y, Yang KR, Liu W, He P, Batista V, Wang H. Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxides The Journal of Physical Chemistry C. 121: 14222-14227. DOI: 10.1021/Acs.Jpcc.7B04170  0.515
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  0.499
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  0.761
2016 Yang K, Xiong WX, Liu FT, Sun YM, Luo S, Ding ZT, Wu JJ, Wang J. Objective and quantitative assessment of motor function in Parkinson's disease-from the perspective of practical applications. Annals of Translational Medicine. 4: 90. PMID 27047949 DOI: 10.21037/atm.2016.03.09  0.347
2015 Wang F, Chen Y, Huang L, Liu T, Huang Y, Zhao J, Wang X, Yang K, Ma S, Huang L, To KK, Gu Y, Fu L. Cetuximab enhanced the efficacy of chemotherapeutic agent in ABCB1/P-glycoprotein-overexpressing cancer cells. Oncotarget. PMID 26506420 DOI: 10.18632/oncotarget.5813  0.345
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  0.735
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  0.697
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  0.534
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  0.459
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  0.481
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  0.587
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  0.628
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  0.744
2014 Paukku Y, Yang KR, Varga Z, Truhlar DG. Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)] The Journal of Chemical Physics. 140: 019903. DOI: 10.1063/1.4861562  0.441
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  0.627
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  0.33
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  0.325
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  0.499
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.  0.33
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  0.446
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  0.503
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  0.442
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  0.461
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  0.349
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  0.346
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  0.396
2011 Yang K, Peverati R, Truhlar DG, Valero R. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT. The Journal of Chemical Physics. 135: 044118. PMID 21806101 DOI: 10.1063/1.3607312  0.695
2010 Yang K, Zheng J, Zhao Y, Truhlar DG. Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. The Journal of Chemical Physics. 132: 164117. PMID 20441268 DOI: 10.1063/1.3382342  0.634
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