| Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides , , , and J He, K Hummer, C Franchini Physical Review B 89 (7), 075409, 2014 | 608 | 2014 |
| RbMgCO3F: 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 | 285 | 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 | 250 | 2010 |
| Screened hybrid functional applied to 33 transition-metal perovskites LaO ( = Sc–Cu): Influence of the exchange mixing parameter on the structural … J He, C Franchini Physical Review B—Condensed Matter and Materials Physics 86 (23), 235117, 2012 | 219 | 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 | 207 | 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 | 167 | 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 | 161 | 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 | 137 | 2020 |
| Pd2Se3 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 | 135 | 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 | 108 | 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 | 99 | 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 | 95 | 2011 |
| Interplay of cation and anion redox in Li4Mn2O5 cathode material and prediction of improved Li4(Mn,M)2O5 electrodes for Li-ion batteries Z Yao, S Kim, J He, VI Hegde, C Wolverton Science advances 4 (5), eaao6754, 2018 | 74 | 2018 |
| 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 | 73 | 2021 |
| 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 | 73 | 2018 |
| Favorable Redox Thermodynamics of SrTi0.5Mn0.5O3−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 | 72 | 2020 |
| 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 |
| 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 | 68 | 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 | 68 | 2017 |
| Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity J He, Y Xia, SS Naghavi, V Ozoliņš, C Wolverton Nature communications 10 (1), 719, 2019 | 67 | 2019 |
