A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems

High-density Fe single atoms anchored on D-2-Fe2C12 monolayer materials for N2 reduction to NH3 with high activity and selectivity

High-Throughput Screening of Strong Electron-Phonon Couplings in Ternary Metal Diborides

Deep learning interatomic potential for Ca-O system at high pressure

Selective Spin Injection of G-Sic6 Monolayer for Dioxygen Activation

Formation of oxygen vacancies in Li-rich Mn-based cathode material Li1.167Ni0.167Co0.167Mn0.5O2

First-principles study of direct band gap semiconductors XS2 (X = Zr and Hf) with orthorhombic symmetry

High-throughput screening of strong electron-phonon couplings in ternary metal diborides

Monolayer MSi2P4 (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium-Sulfur Batteries

The Gutzwiller conjugate gradient minimization method for correlated electron systems

Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi1/3Co1/3Mn1/3O2: First-Principles Calculations

Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions

High-Density Fe Single Atoms Anchored on 2d-Fe2c12 Monolayer Materials for N2 Reduction to Nh3 with High Activity and Selectivity

Direct synthesis of single-crystal bilayer graphene on various dielectric substrates

Structure and motifs of iron oxides from 1 to 3 TPa

Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)(6) for Sodium-Ion Batteries: First-Principles Calculations

Boosting Reversibility and Stability of Li Storage in SnO2-Mo Multilayers: Introduction of Interfacial Oxygen Redistribution

Effect of Charge Non-Uniformity on the Lithium Dendrites and Improvement by the LiF Interfacial Layer

Tuning the electron transport behavior at Li/LATP interface for enhanced cyclability of solid-state Li batteries