| Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid N Han, KR Yang, Z Lu, Y Li, W Xu, T Gao, Z Cai, Y Zhang, VS Batista, ... Nature Communications 9 (1), 924, 2018 | 749 | 2018 |
| Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction Z Weng, Y Wu, M Wang, J Jiang, K Yang, S Huo, XF Wang, Q Ma, ... Nature communications 9 (1), 415, 2018 | 660 | 2018 |
| 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 … K Yang, J Zheng, Y Zhao, DG Truhlar The Journal of chemical physics 132 (16), 164117, 2010 | 272 | 2010 |
| Stable iridium dinuclear heterogeneous catalysts supported on metal-oxide substrate for solar water oxidation Y Zhao, KR Yang, Z Wang, X Yan, S Cao, Y Ye, Q Dong, X Zhang, ... Proceedings of the National Academy of Sciences 115 (12), 2902-2907, 2018 | 256 | 2018 |
| Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study C Li, C Koenigsmann, W Ding, B Rudshteyn, KR Yang, KP Regan, ... Journal of the American Chemical Society 137 (4), 1520-1529, 2015 | 256 | 2015 |
| Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT CA Mesa, L Francàs, KR Yang, P Garrido-Barros, E Pastor, Y Ma, ... Nature Chemistry 12 (1), 82-89, 2020 | 245 | 2020 |
| Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time L Mandal, KR Yang, MR Motapothula, D Ren, P Lobaccaro, A Patra, ... ACS applied materials & interfaces 10 (10), 8574-8584, 2018 | 242 | 2018 |
| Global ab initio ground-state potential energy surface of N4 Y Paukku, KR Yang, Z Varga, DG Truhlar The Journal of chemical physics 139 (4), 044309, 2013 | 202 | 2013 |
| New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of γ-ketohydroperoxides A Jalan, IM Alecu, R Meana-Pañeda, J Aguilera-Iparraguirre, KR Yang, ... Journal of the American Chemical Society 135 (30), 11100-11114, 2013 | 195 | 2013 |
| Enantioselective Propargylation of Polyols and Desymmetrization of meso 1,2‐Diols by Copper/Borinic Acid Dual Catalysis RZ Li, H Tang, KR Yang, LQ Wan, X Zhang, J Liu, Z Fu, D Niu Angewandte Chemie International Edition 56 (25), 7213-7217, 2017 | 116 | 2017 |
| Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling X Xu, J Zheng, KR Yang, DG Truhlar Journal of the American Chemical Society 136 (46), 16378-16386, 2014 | 112 | 2014 |
| Mechanistic insights into surface chemical interactions between lithium polysulfides and transition metal oxides Y Zhong, KR Yang, W Liu, P He, V Batista, H Wang The Journal of Physical Chemistry C 121 (26), 14222-14227, 2017 | 104 | 2017 |
| Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol KR Yang, X Xu, J Zheng, DG Truhlar Chemical Science 5 (12), 4661-4680, 2014 | 101 | 2014 |
| In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical … Y He, F Guo, KR Yang, JA Heinlein, SM Bamonte, JJ Fee, S Hu, SL Suib, ... Journal of the American Chemical Society 142 (40), 17119-17130, 2020 | 93 | 2020 |
| Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations S Luo, B Averkiev, KR Yang, X Xu, DG Truhlar Journal of Chemical Theory and Computation 10 (1), 102-121, 2013 | 87 | 2013 |
| Ultrathin dendrimer–graphene oxide composite film for stable cycling lithium–sulfur batteries W Liu, J Jiang, KR Yang, Y Mi, P Kumaravadivel, Y Zhong, Q Fan, Z Weng, ... Proceedings of the National Academy of Sciences 114 (14), 3578-3583, 2017 | 85 | 2017 |
| High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, Synechocystis sp. PCC 6803 CJ Gisriel, J Wang, J Liu, DA Flesher, KM Reiss, HL Huang, KR Yang, ... Proceedings of the National Academy of Sciences 119 (1), e2116765118, 2022 | 84 | 2022 |
| End-On Bound Iridium Dinuclear Heterogeneous Catalysts on WO3 for Solar Water Oxidation Y Zhao, X Yan, KR Yang, S Cao, Q Dong, JE Thorne, KL Materna, S Zhu, ... ACS central science 4 (9), 1166-1172, 2018 | 82 | 2018 |
| Potential energy surfaces of quintet and singlet O4 Y Paukku, KR Yang, Z Varga, G Song, JD Bender, DG Truhlar The Journal of Chemical Physics 147 (3), 034301, 2017 | 76 | 2017 |
| Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density … K Yang, R Peverati, DG Truhlar, R Valero The Journal of chemical physics 135 (4), 044118, 2011 | 76 | 2011 |
Victor BatistaJohn Gamble Kirkwood Professor of Chemistry, Yale UniversityVerified email at yale.edu