VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Vei Wang, Nan Xu, Jincheng Liu, +2

Computer Physics Communications

EngineeringProgram AnalysisVasp CodeHardware VirtualizationVirtual Memory +12

Dopants fixation of Ruthenium for boosting acidic oxygen evolution stability and activity

Shaoyun Hao, Min Liu, Junjie Pan, +6

Nature Communications

Reversible Polycondensation-Termination Growth of Covalent-Organic-Framework Spheres, Fibers, and Films

Song Wang, Ziyang Zhang, Haomiao Zhang, +12

Matter

Materials SciencePolymer MaterialEngineeringPolymer TechnologySelf-assembly +5

VASPKIT: A Pre- and Post-Processing Program for VASP code

Vincent Xi Wang, Nan Xu, J. C. Liu, +2

arXiv (Cornell University)

Crystal StructureEngineeringComputer ArchitectureSoftware EngineeringComputational Chemistry +17

Visualizing Lithium Dendrite Formation within Solid-State Electrolytes

Minghao Sun, Tiefeng Liu, Yifei Yuan, +13

ACS Energy Letters

Materials ScienceMaterials EngineeringEngineeringSse FailureLithium-ion Battery +12

General-purpose machine-learned potential for 16 elemental metals and their alloys

Keke Song, Rui Zhao, Jiahui Liu, +25

Nature Communications

Crystal structure determination of incommensurate modulated martensite in Ni–Mn–In Heusler alloys

Haile Yan, Yudong Zhang, Nan Xu, +5

Acta Materialia

Materials ScienceEngineeringCorrosionMechanical EngineeringAlloy Design +4

Tuning electronic correlations of ultra-small IrO2 nanoparticles with La and Pt for enhanced oxygen evolution performance and long-durable stability in acidic media

Shaoyun Hao, Yahui Wang, Guokui Zheng, +5

Applied Catalysis B: Environmental

Materials ScienceOxygen Reduction ReactionEngineeringNanomaterialsNanotechnology +7

A Deep-Learning Potential for Crystalline and Amorphous Li–Si Alloys

Nan Xu, Yao Shi, Yi He, +1

The Journal of Physical Chemistry C

EngineeringMaterial SimulationComputational ChemistryMolecular DynamicsDeep-learning Potential +15

Machine learning for molecular thermodynamics

Jiaqi Ding, Nan Xu, Manh Tien Nguyen, +4

Chinese Journal of Chemical Engineering

EngineeringMachine LearningMolecular ThermodynamicsData ScienceEntropy +5