| Solvent-mediated charge separation drives alternative hydrogenation path of furanics in liquid water Z Zhao, R Bababrik, W Xue, Y Li, NM Briggs, DT Nguyen, U Nguyen, ... Nature Catalysis 2 (5), 431-436, 2019 | 194 | 2019 |
| Liquid–liquid transition in supercooled water suggested by microsecond simulations Y Li, J Li, F Wang Proceedings of the National Academy of Sciences 110 (30), 12209-12212, 2013 | 94 | 2013 |
| Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles SY Liu, S Zhang, S Liu, DJ Li, Y Li, S Wang Journal of the European Ceramic Society 41 (13), 6267-6274, 2021 | 90 | 2021 |
| Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics SY Liu, S Zhang, S Liu, DJ Li, Z Niu, Y Li, S Wang Journal of the European Ceramic Society 42 (7), 3089-3098, 2022 | 44 | 2022 |
| Diffusion of Lithium Ions in Amorphous and Crystalline Poly(ethylene oxide)3:LiCF3SO3 Polymer Electrolytes S Xue, Y Liu, Y Li, D Teeters, DW Crunkleton, S Wang Electrochimica Acta 235, 122-128, 2017 | 41 | 2017 |
| Phase stability, electronic structures, and superconductivity properties of the BaPb1− xBixO3 and Ba1− xKxBiO3 perovskites SY Liu, Y Meng, S Liu, DJ Li, Y Li, Y Liu, Y Shen, S Wang Journal of the American Ceramic Society 100 (3), 1221-1230, 2017 | 33 | 2017 |
| First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn (X1− xYx) 6 (X, Y= I, Br, Cl) lead-free perovskite solar cells SY Liu, M Sun, S Zhang, S Liu, DJ Li, Z Niu, Y Li, S Wang Applied Physics Letters 118 (14), 2021 | 31 | 2021 |
| Compositional phase diagram and microscopic mechanism of Ba 1− x Ca x Zr y Ti 1− y O 3 relaxor ferroelectrics SY Liu, Y Meng, S Liu, DJ Li, Y Li, Y Liu, Y Shen, S Wang Physical Chemistry Chemical Physics 19 (33), 22190-22196, 2017 | 30 | 2017 |
| Hydrogenation of o-cresol on platinum catalyst: Catalytic experiments and first-principles calculations Y Li, Z Liu, W Xue, SP Crossley, FC Jentoft, S Wang Applied Surface Science 393, 212-220, 2017 | 28 | 2017 |
| Composition‐and Pressure‐Induced Relaxor Ferroelectrics: First‐Principles Calculations and Landau‐Devonshire Theory SY Liu, E Zhang, S Liu, DJ Li, Y Li, Y Liu, Y Shen, S Wang Journal of the American Ceramic Society 99 (10), 3336-3342, 2016 | 20 | 2016 |
| Effect of hydrogen coverage on hydrogenation of o-cresol on Pt (111) Y Li, Z Liu, SP Crossley, FC Jentoft, S Wang Applied Surface Science 443, 575-580, 2018 | 16 | 2018 |
| Phase diagram and mechanical properties of fifteen quaternary high-entropy metal diborides: First-principles calculations and thermodynamics SY Liu, C Liu, S Zhang, S Liu, DJ Li, Y Li, S Wang Journal of Applied Physics 131 (7), 2022 | 15 | 2022 |
| Ab initio calculations of the atomic and electronic structures of crystalline PEO 3: LiCF 3 SO 3 electrolytes S Xue, Y Liu, H Dang, Y Li, D Teeters, DW Crunkleton, S Wang Computational Materials Science 112, 170-174, 2016 | 15 | 2016 |
| Electronic structures and transition temperatures of high-Tc cuprate superconductors from first-principles calculations and Landau theory SY Liu, QY Chen, S Liu, DJ Li, Y Li, Y Liu, S Wang Journal of Alloys and Compounds 764, 869-880, 2018 | 14 | 2018 |
| A multi-step simulation of electron mobility in fluorene–benzothiadiazole conjugated polymer–Case study Y Li, JB Lagowski Computational and Theoretical Chemistry 977 (1-3), 157-162, 2011 | 14 | 2011 |
| Poisoning and competitive adsorption effects during phenol hydrogenation on platinum in water-alcohol mixtures Z Liu, I Abou Hamad, Y Li, Y Chen, S Wang, RE Jentoft, FC Jentoft Applied Catalysis A: General 585, 117199, 2019 | 13 | 2019 |
| Charge carrier mobility in conjugated organic polymers–Case studies using multi-step computational approach Y Li, JB Lagowski Polymer 52 (21), 4841-4850, 2011 | 12 | 2011 |
| Electric field effects on bipolaron transport in heterocyclic conjugated polymers with application to polythiophene Y Li, JB Lagowski Optical Materials 32 (9), 1177-1187, 2010 | 7 | 2010 |
| First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3− x− y for solar cell applications Y Li, LG McKinney, Y He, SY Liu, S Wang Journal of Physics: Condensed Matter 35 (43), 435501, 2023 | 6 | 2023 |
| Sequestration of carbon dioxide in coal: Energetics and bonding from first-principles calculations Y Liu, H Dang, Y Li, P Charoensuppanimit, SA Mohammad, KAM Gasem, ... Computational Materials Science 133, 145-151, 2017 | 6 | 2017 |
