Co-based Heusler alloys, High-throughput calculations, Thermodynamic stability, Curie temperature, Magneto-crystalline anisotropy energy
Quartic anharmonicity, Anti-ferromagnetic G-type magnetic structure, thermal conductivity, DFT, Ab initio self-consistent phonon theory with compressive sensing techniques
Half-antiperovskites, kagome lattice, high-throughput, mechanical properties, magnetic ground state
Antiperovskite, Four-phonon scattering, Self-consistent phonon
EuTiO3, thermal conductivity, resonance scattering, structural instability
Electrocatalytic nitrogen fixation, Dual-atom catalysts, Expanded phthalocyanine, Activity descriptor, D-band center
Biomass upgrading；O-terminated M3C2-MXenes；Aldol condensation reaction, Protolysis mechanism, Vanillin and acetone, Acidic and basic site.
Lattice thermal conductivity, Anti-ferroelectric, Density functional theory
SSA CuAg catalyst, NO3−-integrated CO2 electroreduction, pH-dependent, Bmim and Emim induced cations, C−N Coupling, Multi-scale simulation of dynamics
Zr2Cl4 monolayer, thermoelectric, anisotropy, first-principles calculations, Boltzmann transport
Magnetic field, Oxygen evolution reaction, Fe2P, Surface reconstruction, Spin pinning effect
carbon nanotubes, Co/MnO, Plastic waste, Pyrolysis-catalysis, Electromagnetic absorption
CALPHAD, Equal Entropy Criteria, Phase diagram, Magnetic Properties, Order-Disorder Transition
CuAu sub-nanometer cluster, Electrical double layer, NO3-integrated CO2 reduction, Acetamide and urea synthesis, Ionic liquid induced, Multi-scale modeling.
