56. Huaqing Yu, Jingwei Zhang, Jia Li, Zhenyu Fan, Xu Liu, Yujie Ning, Kun Li, Linhao Dong, Ke R. Yang*, Qing Zhao*, Intrinsically Unpolymerized Cyclic Ether Electrolyte for Energy-Dense Lithium Metal Batteries, CCS Chem. 2024, Just Published. DOI: 10.31635/ccschem.024.202405069.
55. Zhengwei Ye†, Ke R. Yang†, Bingxing Zhang, Ishtiaque Ahmed Navid, Yifan Shen, Yixin Xiao, Alexandre Pofelski, Gianluigi A Botton, Tao Ma, Shubham Mondal, Theodore B. Norris, Victor S. Batista*, Zetian Mi*, A synergetic cocatalyst for conversion of carbon dioxide, sunlight, and water into methanol, Proc. Natl. Acad. Sci. U.S.A. 2024, 121, e2408183121.
54. Jan Paul Menzel, Wan Jae Dong, Elijah Gruszecki, Ke R. Yang, Zetian Mi, Victor S Batista*, Photoinduced Surface Oxidation of GaN Nanowires Facilitates Hydrogen Evolution, ACS Catal. 2024, 14, 13314–13323.
53. David A. Flesher, Jinchan Liu, Jimin Wang, Christopher J. Gisriel, Ke R. Yang, Victor S. Batista, Richard J Debus*, Gary W Brudvig*, Mutation-induced shift of the photosystem II active site reveals insight into conserved water channels, J. Biol. Chem. 2024, 300, 107475.
52. Jinchan Liu, Ke R. Yang, Zhuoran Long, William H. Armstrong, Gary W. Brudvig, Victor S. Batista*, Water Ligands Regulate the Redox Leveling Mechanism of the Oxygen-Evolving Complex of the Photosystem II, J. Am. Chem. Soc. 2024, 146, 15986–15999.
51. Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Philippe Schwaller, Ke Yang, Cheng Hua*, Yulian He*, Interpreting chemisorption strength with AutoML-based feature deletion experiments, Proc. Natl. Acad. Sci. U.S.A. 2024, 121, e2320232121.
50. Wan Jae Dong, Jan Paul Menzel, Zhengwei Ye, Ishtiaque Ahmed Navid, Peng Zhou, Ke R Yang, Victor S Batista, Zetian Mi, Photoelectrochemical Urea Synthesis from Nitrate and Carbon Dioxide on GaN Nanowires, ACS Catal. 2024, 14, 2588-2596.
49. Dongyu Liu, Devan Solanki, Eli Stavitski, Mingtao Li, Shu Hu*, Victor S. Batista*, Ke R. Yang*, Selective Water Oxidation to H2O2 on TiO2 Surfaces with Redox-Active Allosteric Sites, ACS Appl. Energy Mater. 2023, 6, 8368-8376.
48. Ke R. Yang, Gregory W. Kyro, and Victor S. Batista,* The landscape of computational approaches for artificial photosynthesis, Nat. Comput. Sci. 2023, 3: 504-513.
47. Junying Li, Peipei Huang, Facheng Guo, Jiahao Huang, Shuting Xiang, Ke Yang, N. Aaron Deskins, Victor S. Batista, Gonghu Li*, and Anatoly I. Frenkel,* X‐ray Absorption Spectroscopy Studies of a Molecular CO2‐Reduction Catalyst Deposited on Graphitic Carbon Nitride, J. Phys. Chem. C 2023, 127, 7, 3626–3633.
46. Sara T. Gebre, Laura M. Kiefer, Facheng Guo, Ke R. Yang, Christopher Miller, Yawei Liu, Clifford P. Kubiak*, Victor S. Batista*, and Tianquan Lian*, Amine Hole Scavengers Facilitate Both Electron and Hole Transfer in a Nanocrystal/Molecular Hybrid Photocatalyst, J. Am. Chem. Soc., 2023, 145, 3238-3247.
45. Wan Jae Dong†, Yixin Xiao†, Ke R. Yang†, Zhengwei Ye, Peng Zhou, Ishtiaque Ahmed Navid, Victor S. Batista*, and Zetian Mi*, Pt nanoclusters on GaN nanowires for solar-asssisted seawater hydrogen evolution, Nat. Commun. 2023, 14, 179. †co-first author; *corresponding author.
44. Yanyan Zhao†, Sheng Dai†, Ke R. Yang†, Sufeng Cao, Kelly L. Materna, Hannah M. C. Lant, Li Cheng Kao, Xuefei Feng, Jinghua Guo, Gary W. Brudvig, Maria Flytzani-Stephanopoulos, Victor S. Batista*, Xiaoqing Pan*, and Dunwei Wang*, Highly stable preferential carbon monoxide oxidation by dinuclear heterogeneous catalysts, Proc. Natl. Acad. Sci. U.S.A. 2023, 120, e2206850120. †co-first author; *corresponding author.
43. David A. Flesher, Jinchan Liu, Jessica M. Wiwczar, Krystle Reiss, Ke R. Yang, Jimin Wang, Mikhail Askerka, Christopher J. Gisriel, Victor S. Batista & Gary W. Brudvig*, Glycerol binding at the narrow channel of photosystem II stabilizes the low‑spin S2 state of the oxygen‑evolving complex, Photosynth. Res., 2022, https://doi.org/10.1007/s11120-022-00911-0.
42. Christopher J. Gisriel, Jimin Wang, Jinchan Liu, David A. Flesher, Krystle M. Reiss, Hao-Li Huang, Ke R. Yang, William H. Armstrong, M. R. Gunnar, Victor S. Batista, Richard J. Debus, and Gary W. Brudvig*, High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, Synechocystis sp. PCC 6803, Proc. Natl. Acad. Sci. U.S.A. 2022, 119, e2116765118.
41. Martin Tomanik, Zhi Xu, Facheng Guo, Zechun Wang, Ke R. Yang, Victor S. Batista, and Seth B. Herzon*, Development of an Enantioselective Synthesis of (−)-Euonyminol, J. Org. Chem. 2021, 86, 23, 17011–17035.
40. Chaochao Lang†, Jingyi Li†, Ke R. Yang†, Yuanxing Wang†, Da He, James E. Thorne, Seth Croslow, Qi Dong, Yanyan Zhao, Gabriela Prostko, Gary W. Brudvig, Victor S. Batista*, Matthias Waegele*, Dunwei Wang*, Observation of a Potential-Dependent Switch of Water Oxidation Mechanism on a Co Phosphate Catalyst, Chem. 2021, 7, 2101-2117.
39. Ke R. Yang, K. V. Lakshmi, Gary W. Brudvig, and Victor S. Batista*, Is deprotonation of the oxygen-evolving complex of photosystem II during the S1 S2 transition suppressed by proton quantum delocalization?, J. Am. Chem. Soc., 2021, 143, 8324-8332.
38. Yulian He†, Facheng Guo†, Ke R. Yang*, Jake A. Heinlein, Scott M. Bamonte, Jared J. Fee, Shu Hu, Steven L. Suib, Gary L. Haller, Victor S. Batista*, and Lisa D. Pfefferle*, In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study, J. Am. Chem. Soc. 2020, 142, 17119-17130. † co-first author; * corresponding author.
37. Matthew J. Montgomery*, Nikita Sugaka, Ke R. Yang, James M. Rogers, Sebastian A. Kube, Anthony C. Ratinov, Jan Schroers, Victor S. Batista, Lisa D. Pfefferle, Semiconductor-to-conductor transition in 2D copper (II) oxide nanosheets through surface sulfur-functionalization, Nanoscale, 2020, 12, 14549-14559.
36. Zeyun Zhang, Ke R. Yang, and Xuefei Xu*, Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations, J. Phys. Chem. C 2020, 124, 256–266.
35. Camilo A. Mesa†, Laia Francàs†, Ke R. Yang, Pablo Garrido, Ernest Pastor, Yimeng Ma, Andreas Kafizas, Timothy E. Rosser, Matthew T. Mayer, Erwin Reisner, Michael Grätzel, Victor S. Batista*, and James R. Durrant*, Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT, Nat. Chem. 2020, 12, 82-89.
34. Muhamed Amin*, Divya Kaur, Ke R. Yang, Jimin Wang, Zainab Mohamed, Gary W. Brudvig, M.R. Gunner, and Victor S. Batista, Thermodynamics of the S2-to-S3 State Transition of the Oxygen-Evolving Complex of Photosystem II, Phys. Chem. Chem. Phys., 2019, 21, 20840-20848.
33. Yulian He, Ke R. Yang, Ziwei Yu, Zachary S. Fishman, Laura A. Achola, Zachary M. Tobin, Heinlein, Shu Hu, Steven L. Suib, Victor S. Batista*, and Lisa D. Pfefferle*, Catalytic manganase oxide nanostructures for the reverse water gas shift reaction, Nanoscale, 2019, 11, 16677-16688.
32. Wei Li, Ke R. Yang, Xiahui Yao, Yumin He, Qi Dong, Gary W. Brudvig, Victor S. Batista, Dunwei Wang*, Facet-dependent kinetics and energetics of hematite for solar water oxidation reaction, ACS Appl. Mater. Interfaces, 2019, 11, 5616-5622.
31. Yanyan Zhao†, Xingxu Yan†, Ke R. Yang†, Sufeng Cao, Qi Dong, James E. Thorne, Kelly L. Materna, Shasha Zhu, Xiaoqing Pan, Maria Flytzani-Stephanopoulos, Gary W. Brudvig, Victor S. Batista, Dunwei Wang*, End-on bound iridium dinuclear heterogeneous catalysts on WO3 for solar water oxidation, ACS Cent. Sci. 2018, 4, 1166-1172. †co-first author.
30. Rudshteyn, Katherine J. Fisher, Hannah M. C. Lant, Ke R. Yang, Brandon Q. Mercado, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista*, Water-nucleophilic attack mechanism for the CuII(pyalk)2 water-oxidation catalyst, ACS Catal.2018, 8, 7952-7960.
29. Yanyan Zhao†, Ke R. Yang†, Zechao Wang, Xingxu Yan, Sufeng Cao, Yifan Ye, Qi Dong, Xizi Zhang, James E. Thorne, Lei Jin, Kelly L. Materna, Antonios Trimpalis, Hongye Bai, Sirine C. Fakra, Xiaoyan Zhong, Peng Wang, Xiaoqing Pan, Jinghua Guo, Maria Flytzani-Stephanopoulos, Gary W. Brudvig*, Victor S. Batista*, Dunwei Wang*, Stable iridium dinuclear heterogeneous catalysts supported on metal-oxide substrate for solar water oxidation, Proc. Nat. Acad. Sci. U.S.A. 2018, 115, 2902-2907. †co-first author.
28. Nana Han, Ke R. Yang, Zhiyi Lu, Yingjie Li, Wenwen Xu, Tengfei Gao, Zhao Cai, Ying Zhang, Victor S. Batista, Wen Liu*, Xiaoming Sun*, Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid, Nat. Commun. 2018, 9, 924.
27. Lily Mandal, Ke R. Yang, Mallikarjuna Rao Motapothula, Dan Ren, Peter Lobaccaro, Abhijeet Patra, Matthew Sherburne, Victor S. Batista, Boon Siang Yeo, Joel W. Ager*, Jens Martin*, T. Venkatesan*, Investigating the role of copper oxide in electrochemical CO2 reduction in real time, ACS Appl. Mater. Interfaces, 2018, 10, 8574-8584.
26. Zhe Weng, Yueshen Wu, Maoyu Wang, Jianbing Jiang, Ke Yang, Shengjuan Huo, Xiao-Feng Wang, Qing Ma, Gary W Brudvig, Victor S Batista, Yongye Liang*, Zhenxing Feng*, Hailiang Wang*, Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction, Nat. Commun. 2018, 9, 415.
25. Yulian He†, Zachary S Fishman†, Ke R. Yang, Brandon Ortiz, Chaolun Liu, Julia Goldsamt, Victor S. Batista*, Lisa D. Pfefferle*, Hydrophobic CuO nanosheets functionalized with organic adsorbates, J. Am. Chem. Soc. 2018, 140, 1824-1833.†co-first author.
24. Zachary S. Fishman, Yulian He, Ke R. Yang, Amanda W. Lounsbury, Junqing Zhu, Thanh Minh Tran, Julie B. Zimmerman, Victor S. Batista*, Lisa D. Pfefferle*, Hard templating ultrathin polycrystalline hematite nanosheets: effect of nano-dimension on CO2 to CO conversion via the reverse water shift reaction, Nanoscale, 2017, 9, 12984-12995.
23. Yuliya Paukku, Ke R. Yang, Zoltan Varga, Guoliang Song, Jason D. Bender, Donald G. Truhlar*, Potential energy surface of quintet and singlet O4, J. Chem. Phys. 2017, 147, 034301.
22. Jianbing Jiang†, Kelly L. Materna†, Svante Hedström†, Ke R. Yang, Robert H. Crabtree*, Victor S. Batista*, Gary W. Brudvig*, Antimony complexes for electrocatalysis: Activity of a main-group element in proton reduction, Angew. Chem. Int. Ed. 2017, 56, 9111-9115.†co-first author.
21. Yiren Zhong†, Ke R Yang†, Wen Liu, Peng He, Victor Batista*, Hailiang Wang*, Mechanistic insights into surface chemical interactions between lithium polysulfides and transition metal oxides, J. Phys. Chem. C 2017, 121, 14222-14227. †co-first author.
20. Ren-Zhe Li, Hua Tang, Ke R. Yang, Li-Qiang Wan, Xia Zhang, Jie Liu, Zhengyan Fu, Dawen Niu*, Enantioselective propargylation of polyols and desymmetrization of meso 1,2‐diols by copper/borinic acid dual catalysis, Angew. Chem. Int. Ed. 2017, 56, 7213-7217.
19. Wen Liu†, Jianbing Jiang†, Ke R Yang†, Yingying Mi†, Piranavan Kumaravadivel, Yiren Zhong, Qi Fan, Zhe Weng, Zishan Wu, Judy J. Cha, Henghui Zhou, Victor S. Batista*, Gary W. Brudvig*, Hailiang Wang*, Ultrathin dendrimer–graphene oxide composite film for stable cycling lithium–sulfur batteries, Proc. Nat. Acad. Sci. U.S.A. 2017, 114, 3578-3583. †co-first author.
18. Y. Mi†, W. Liu†, K. R. Yang†, J. Jiang, Q. Fan, Z. Weng, Y. Zhong, Z. Wu, G. W. Brudvig, V. S. Batista*, H. Zhou*, and H. Wang*, “Ferrocene promoted long cycle lithium-sulfur batteries”, Angew. Chem. Int. Ed. 2016, 55, 14818-14822. †co-first author.
17. Ke R. Yang, Adam J. Matula, Gihan Kwon, Jiyun Hong, Stafford W. Sheehan, Julianne M. Thomsen, Gary W. Brudvig, Robert H. Crabtree, David M. Tiede, Lin X. Chen, Victor S. Batista*, Solution structures of highly active molecular Ir water-oxidation catalysts from density functional theory combined with high-energy X-ray scattering and EXAFS spectroscopy, J. Am. Chem. Soc. 2016, 139, 5511-1114.
16. Sahr Khan, Ke R. Yang, Mehmed Z. Ertem, Victor S. Batista*, Gary W. Brudvig*, Mechanism of manganese-catalyzed oxygen evolution from experimental and theoretical analyses of 18O kinetic isotope effects, ACS Catal. 2015, 5, 7104-7113.
15. Ivan Rivalta, Ke R. Yang, Gary W. Brudvig, Victor S. Batista*, Triplet oxygen evolution catalyzed by a biomimetic oxomanganese complex: functional role of the carboxylate buffer, ACS Catal. 2015, 5, 2384-2390.
14. Chuanhao Li†, Christopher Koenigsmann†, Wendu Ding, Benjamin Rudshteyn, Ke R. Yang, Kevin P. Regan, Steven J. Konezny, Victor S. Batista, Gary W. Brudvig, Charles A. Schmuttenmaer*, Jae-Hong Kim*, Facet-dependent photoelectrochemical performance of TiO2 nanostructures: An experimental and computational study, J. Am. Chem. Soc. 2015, 137, 1520-1529. †co-first author.
13. Xuefei Xu, Jingjing Zheng, Ke R. Yang, Donald G. Truhlar*, Photodissociation dynamics of phenol: Multistate trajectory simulation including tunneling, J. Am. Chem. Soc. 2014, 136, 16378-16386.
12. Ke R. Yang, Xuefei Xu, Donald G. Truhlar*, Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol, Chem. Sci. 2014, 5, 4661-4680.
11. Bo Wang, Ke R. Yang, Xuefei Xu, Miho Isegawa, Hannah R. Leverentz, Donald G. Truhlar*, Quantum mechanical fragment methods based on partition atoms or partitioning coordinates, Acc. Chem. Res. 2014, 47, 2731-2738.
10. Xuefei Xu, Ke R. Yang, Donald G. Truhlar*, Testing noncollinear spin-flip, collinear spin-flip, and conventional time-dependent density functional theory for predicting electronic excitation energies of closed-shell atoms, J. Chem. Theory Comput. 2014, 10, 2070-2084.
9. Ke R. Yang, Xuefei Xu, Donald G. Truhlar*, Anchor points reactive potential for bond-breaking reactions, J. Chem. Theory Comput. 2014, 10, 924-933.
8. Sijie Luo, Boris Averkiev, Ke R. Yang, Xuefei Xu, Donald G. Truhlar*, Density functional theory of open-shell systems: The 3d-series transition metal atoms and their cations, J. Chem. Theory Comput. 2014, 10, 102-121.
7. Amrit Jalan, Ionut M. Alecu, Rubén Meana-Pañeda, Jorge Aguilera-Iparraguirre, Ke R. Yang, Shamel S. Merchant, Donald G. Truhlar*, William H. Green*, New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides, J. Am. Chem. Soc. 2013, 135, 11100-11104.
6. Yuliya Paukku, Ke R. Yang, Zoltan Varga, Donald G Truhlar*, Global ab initio ground-state potential energy surface of N4, J. Chem. Phys. 2013, 139, 044309.
5. Xuefi Xu, Ke R. Yang, Donald G. Truhlar*, Diabatic molecular orbitals, potential energies, and potential energy surface couplings by the 4-fold way for photodissociation of phenol, J. Chem. Theory Comput. 2013, 9, 3612- 3625.
4. Ke R. Yang, Xuefei Xu, Donald G. Truhlar*, 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, Chem. Phys. Lett. 2013, 573, 84-89.
3. Ke R. Yang, Amrit Jalan, William H. Green, Donald G. Truhlar*, 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, J. Chem. Theory Comput. 2013, 9, 418-431.
2. Ke Yang, Roberto Peverati, Donald G Truhlar*, Rosendo Valero, 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, J. Chem. Phys. 2011, 135, 044118.
1. Ke Yang, Jingjing Zheng, Yan Zhao, Donald G. Truhlar*, Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis, J. Chem. Phys. 2010, 132, 164117.
