Xuecheng Shao
Xuecheng Shao
Rutgers University-Newark
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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
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
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
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
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
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
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), 1-9, 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
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), 1-7, 2020
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
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
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
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
First-principles study of high-pressure phase stability and superconductivity of
S Deng, X Song, X Shao, Q Li, Y Xie, C Chen, Y Ma
Physical Review B 100 (22), 224108, 2019
eQE 2.0: Subsystem DFT beyond GGA functionals
W Mi, X Shao, A Genova, D Ceresoli, M Pavanello
Computer Physics Communications 269, 108122, 2021
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
scaling method to evaluate the ion–electron potential of crystalline solids
X Shao, W Mi, Q Xu, Y Wang, Y Ma
The Journal of Chemical Physics 145 (18), 184110, 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), 014105, 2022
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), 1-10, 2020
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
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