CALYPSO: A method for crystal structure prediction

Yanchao Wang, Jian Lv, Li Zhu, +1

Computer Physics Communications

Crystal StructureEngineeringStructure DeterminationComputational ChemistryCrystal Structure Prediction +3

Crystal structure prediction via particle-swarm optimization

Yanchao Wang, Jian Lv, Li Zhu, +1

Physical Review B

Materials ScienceCrystal StructureEngineeringSimulated AnnealingMaterial Simulation +10

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, +88

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials

Crystal StructureEngineeringOrganic ChemistryComputational ChemistryChemistry +14

Particle-swarm structure prediction on clusters

Jian Lv, Yanchao Wang, Li Zhu, +1

The Journal of Chemical Physics

Cluster ComputingParticle-swarm Structure PredictionEngineeringNanoclusterMaterial Simulation +16

Predicted Novel High-Pressure Phases of Lithium

Jian Lv, Yanchao Wang, Li Zhu, +1

Physical Review Letters

Materials ScienceCrystal StructureEngineeringCrystal MaterialLithium-ion Battery +13

Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure

Ying Sun, Jian Lv, Yu Xie, +2

Physical Review Letters

Superconducting MaterialEngineeringBismuth-based SuperconductorsSolid-state ChemistryChemistry +21

Substitutional Alloy of Bi and Te at High Pressure

Li Zhu, Hui Wang, Yanchao Wang, +4

Physical Review Letters

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Yanchao Wang, Maosheng Miao, Jian Lv, +4

The Journal of Chemical Physics

Structure Prediction MethodEngineeringCubic Boron NitrideMechanical EngineeringMaterial Simulation +17

Interface structure prediction via CALYPSO method

Bo Gao, Pengyue Gao, Shaohua Lu, +3

Science Bulletin

EngineeringInterface Structure PredictionNumerical SimulationStructure DiscoveryModeling And Simulation +5

Cagelike Diamondoid Nitrogen at High Pressures

Xiaoli Wang, Yanchao Wang, Maosheng Miao, +7

Physical Review Letters

Materials ScienceDiamond-like CarbonMolecular SolidHigh Hydrostatic PressureEngineering +9