A symmetry-orientated divide-and-conquer method for crystal structure prediction

Xuecheng Shao, Jian Lv, Peng Liu, +5

The Journal of Chemical Physics

Symmetry Tree GraphCrystal StructureEngineeringPhysicsNatural Sciences +10

Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density

Zhiqiang Wang, Da Wang, Zheyi Zou, +13

National Science Review

Direct-gap semiconducting tri-layer silicene with 29% photovoltaic efficiency

Jian Lv, Meiling Xu, Shiru Lin, +6

Nano Energy

Electrical EngineeringEngineeringSolar PowerApplied PhysicsSilicene +4

Polyethylene Glycol–Na⁺ Interface of Vanadium Hexacyanoferrate Cathode for Highly Stable Rechargeable Aqueous Sodium-Ion Battery

Ping Jiang, Zhenyu Lei, Liang Chen, +3

ACS Applied Materials & Interfaces

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

Wenhui Mi, Xuecheng Shao, Chuanxun Su, +8

Computer Physics Communications

Quantum DynamicEngineeringGeneralized FunctionPhysicsNatural Sciences +7

Machine learning electronic structure methods based on the one-electron reduced density matrix

Xuecheng Shao, Lukas Paetow, Mark E. Tuckerman, +1

Nature Communications

Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials: Method and Applications

Bo Gao, Xuecheng Shao, Jian Lv, +2

The Journal of Physical Chemistry C

Structural KnowledgeEngineeringMaterial SimulationComputational ChemistryChemistry +24

Inhibition of lncRNA-NEAT1 sensitizes 5-Fu resistant cervical cancer cells through de-repressing the microRNA-34a/LDHA axis

Xuecheng Shao, Xuehui Zheng, Dan Ma, +2

Bioscience Reports

EngineeringMicrorna-34a/ldha AxisGlycolysis Key EnzymeEpigeneticsTumor Biology +15

Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces

Xuecheng Shao, Wenhui Mi, Michele Pavanello

Physical review. B./Physical review. B

EngineeringBulk SemiconductorsComputational ChemistryChemistryEnergy Minimization +18

Pressure-stabilized divalent ozonide CaO3 and its impact on Earth’s oxygen cycles

Yanchao Wang, Meiling Xu, Liuxiang Yang, +12

Nature Communications