Ke R. Yang
Ke R. Yang
Yale University Department of Chemistry
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-Ray Scattering and EXAFS Spectroscopy
KR Yang, AJ Matula, G Kwon, J Hong, SW Sheehan, JM Thomsen, ...
Journal of the American Chemical Society 138 (17), 5511-5514, 2016
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
X Xu, KR Yang, DG Truhlar
Journal of Chemical Theory and Computation 9 (8), 3612-3625, 2013
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
MN-GFM, 6.4
Y Zhao, R Peverari, K Yang, DG Truhlar
University of Minnesota: Minneapolis, MN, 2012
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