Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides J He, K Hummer, C Franchini
Physical Review B 89 (7), 075409, 2014
619 2014 RbMgCO3 F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material TT Tran, J He, JM Rondinelli, PS Halasyamani
Journal of the American Chemical Society 137 (33), 10504-10507, 2015
291 2015 Magnetic properties of nonmetal atoms absorbed MoS2 monolayers J He, K Wu, R Sa, Q Li, Y Wei
Applied Physics Letters 96 (8), 2010
253 2010 Screened hybrid functional applied to 3 J He, C Franchini
Physical Review B—Condensed Matter and Materials Physics 86 (23), 235117, 2012
223 2012 Ultralow thermal conductivity in full Heusler semiconductors J He, M Amsler, Y Xia, SS Naghavi, VI Hegde, S Hao, S Goedecker, ...
Physical review letters 117 (4), 046602, 2016
218 2016 Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Y Xia, K Pal, J He, V Ozoliņš, C Wolverton
Physical Review Letters 124 (6), 065901, 2020
174 2020 Maximally localized Wannier functions in LaMnO3 within PBE+ U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding … C Franchini, R Kováčik, M Marsman, SS Murthy, J He, C Ederer, G Kresse
Journal of Physics: Condensed Matter 24 (23), 235602, 2012
163 2012 High-throughput study of lattice thermal conductivity in binary rocksalt and zinc blende compounds including higher-order anharmonicity Y Xia, VI Hegde, K Pal, X Hua, D Gaines, S Patel, J He, M Aykol, ...
Physical Review X 10 (4), 041029, 2020
144 2020 Pd2 Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor SS Naghavi, J He, Y Xia, C Wolverton
Chemistry of Materials 30 (16), 5639-5647, 2018
143 2018 Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Heusler compounds K Kim, L Ward, J He, A Krishna, A Agrawal, C Wolverton
Physical Review Materials 2 (12), 123801, 2018
115 2018 Computational investigation of inverse Heusler compounds for spintronics applications J Ma, J He, D Mazumdar, K Munira, S Keshavarz, T Lovorn, C Wolverton, ...
Physical Review B 98 (9), 094410, 2018
104 2018 Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods T Archer, CD Pemmaraju, S Sanvito, C Franchini, J He, A Filippetti, ...
Physical Review B—Condensed Matter and Materials Physics 84 (11), 115114, 2011
97 2011 Outstanding properties and performance of CaTi0. 5Mn0. 5O3–δ for solar-driven thermochemical hydrogen production X Qian, J He, E Mastronardo, B Baldassarri, W Yuan, C Wolverton, ...
Matter 4 (2), 688-708, 2021
77 2021 Favorable Redox Thermodynamics of SrTi0.5 Mn0.5 O3−δ in Solar Thermochemical Water Splitting X Qian, J He, E Mastronardo, B Baldassarri, C Wolverton, SM Haile
Chemistry of Materials 32 (21), 9335-9346, 2020
77 2020 Interplay of cation and anion redox in Li4 Mn2 O5 cathode material and prediction of improved Li4 (Mn,M)2 O5 electrodes for Li-ion batteries Z Yao, S Kim, J He, VI Hegde, C Wolverton
Science advances 4 (5), eaao6754, 2018
76 2018 Designing and discovering a new family of semiconducting quaternary heusler compounds based on the 18-electron rule J He, SS Naghavi, VI Hegde, M Amsler, C Wolverton
Chemistry of Materials 30 (15), 4978-4985, 2018
75 2018 Accelerated discovery and design of ultralow lattice thermal conductivity materials using chemical bonding principles J He, Y Xia, W Lin, K Pal, Y Zhu, MG Kanatzidis, C Wolverton
Advanced Functional Materials 32 (14), 2108532, 2022
73 2022 Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity K Pal, Y Xia, J Shen, J He, Y Luo, MG Kanatzidis, C Wolverton
npj Computational Materials 7 (1), 82, 2021
70 2021 Revealing the conversion mechanism of transition metal oxide electrodes during lithiation from first-principles Z Yao, S Kim, M Aykol, Q Li, J Wu, J He, C Wolverton
Chemistry of Materials 29 (21), 9011-9022, 2017
70 2017 PH-controlled construction of Cu (I) coordination polymers: in situ transformation of ligand, network topologies, and luminescence and UV–vis-NIR absorption properties ZL Fang, JG He, QS Zhang, QK Zhang, XY Wu, RM Yu, CZ Lu
Inorganic Chemistry 50 (22), 11403-11411, 2011
69 2011