| Direct-gap semiconducting tri-layer silicene with 29% photovoltaic efficiency J Lv, M Xu, S Lin, X Shao, X Zhang, Y Liu, Y Wang, Z Chen, Y Ma Nano Energy 51, 489-495, 2018 | 49 | 2018 |
| ATLAS: A real-space finite-difference implementation of orbital-free density functional theory W Mi, X Shao, C Su, Y Zhou, S Zhang, Q Li, H Wang, L Zhang, M Miao, ... Computer Physics Communications 200, 87-95, 2016 | 49 | 2016 |
| A symmetry-orientated divide-and-conquer method for crystal structure prediction X Shao, J Lv, P Liu, S Shao, P Gao, H Liu, Y Wang, Y Ma The Journal of Chemical Physics 156 (1), 2022 | 48 | 2022 |
| Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density Z Wang, D Wang, Z Zou, T Song, D Ni, Z Li, X Shao, W Yin, Y Wang, ... National Science Review 7 (11), 1768-1775, 2020 | 47 | 2020 |
| Polyethylene Glycol–Na+ Interface of Vanadium Hexacyanoferrate Cathode for Highly Stable Rechargeable Aqueous Sodium-Ion Battery P Jiang, Z Lei, L Chen, X Shao, X Liang, J Zhang, Y Wang, J Zhang, Z Liu, ... ACS applied materials & interfaces 11 (32), 28762-28768, 2019 | 41 | 2019 |
| DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations X Shao, K Jiang, W Mi, A Genova, M Pavanello Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (1), e1482, 2021 | 40 | 2021 |
| Structure prediction of atoms adsorbed on two-dimensional layer materials: method and applications B Gao, X Shao, J Lv, Y Wang, Y Ma The Journal of Physical Chemistry C 119 (34), 20111-20118, 2015 | 36 | 2015 |
| Large-scale ab initio simulations for periodic system X Shao, Q Xu, S Wang, J Lv, Y Wang, Y Ma Computer Physics Communications 233, 78-83, 2018 | 29 | 2018 |
| High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB6 J Wang, X Song, X Shao, B Gao, Q Li, Y Ma The Journal of Physical Chemistry C 122 (49), 27820-27828, 2018 | 26 | 2018 |
| Pressure-stabilized divalent ozonide CaO3 and its impact on Earth’s oxygen cycles Y Wang, M Xu, L Yang, B Yan, Q Qin, X Shao, Y Zhang, D Huang, X Lin, ... Nature Communications 11 (1), 4702, 2020 | 25 | 2020 |
| Electronic Topological Transition in Ag2Te at High-pressure Y Zhang, Y Li, Y Ma, Y Li, G Li, X Shao, H Wang, T Cui, X Wang, P Zhu Scientific Reports 5 (1), 14681, 2015 | 24 | 2015 |
| Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages X Shao, X Qu, S Liu, L Yang, J Yang, X Liu, X Zhong, S Sun, ... RSC advances 9 (5), 2870-2876, 2019 | 20 | 2019 |
| Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces X Shao, W Mi, M Pavanello Physical Review B 104 (4), 045118, 2021 | 19 | 2021 |
| An automated predictor for identifying transition states in solids K Yin, P Gao, X Shao, B Gao, H Liu, J Lv, JS Tse, Y Wang, Y Ma NPJ Computational Materials 6 (1), 16, 2020 | 17 | 2020 |
| eQE 2.0: Subsystem DFT beyond GGA functionals W Mi, X Shao, A Genova, D Ceresoli, M Pavanello Computer Physics Communications 269, 108122, 2021 | 15 | 2021 |
| Efficient DFT solver for nanoscale simulations and beyond X Shao, W Mi, M Pavanello The Journal of Physical Chemistry Letters 12 (17), 4134-4139, 2021 | 15 | 2021 |
| Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory L Fiedler, ZA Moldabekov, X Shao, K Jiang, T Dornheim, M Pavanello, ... Physical Review Research 4 (4), 043033, 2022 | 14 | 2022 |
| Pressure-induced structural transitions and electronic topological transition of Cu2Se Y Zhang, X Shao, Y Zheng, L Yan, P Zhu, Y Li, H Xu Journal of Alloys and Compounds 732, 280-285, 2018 | 13 | 2018 |
| Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method Q Xu, S Wang, L Xue, X Shao, P Gao, J Lv, Y Wang, Y Ma Journal of Physics: Condensed Matter 31 (45), 455901, 2019 | 12 | 2019 |
| GGA-level subsystem DFT achieves Sub-kcal/mol accuracy intermolecular interactions by mimicking nonlocal functionals X Shao, W Mi, M Pavanello Journal of Chemical Theory and Computation 17 (6), 3455-3461, 2021 | 11 | 2021 |
Michele PavanelloProfessor, Rutgers University-NewarkVerified email at rutgers.edu
