First-principles studies on the oxygen vacancy formation in α-Na 2 FePO 4 F and (3-Na2FePO4F

Structural, electronic and diffusion properties of new two-dimensional materials: Li3CrMnX4 (X = S, O)

Precisely Tunable Instantaneous Carbon Rearrangement Enables Low-Working-Potential Hard Carbon Toward Sodium-Ion Batteries with Enhanced Energy Density

Exploring high-valence element doping in LLZO electrolytes: Effects on phase transition and lithium-ion conductivity

Structural, Electronic and Diffusion Properties of New Two-Dimensional Materials: Li3CrMnX4 (X = S, O)

Melting Temperature of Iron Under the Earth’s Inner Core Condition from Deep Machine Learning

Exploring the Relationship between Composition and Li-Ion Conductivity in the Amorphous Li-La-Zr-O System

Influence of Zr aggregation on Li-ion conductivity of amorphous solid-state electrolyte Li-La-Zr-O

Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions

Large second-harmonic generation and linear electro-optic effect in the bulk kagome lattice compound Nb₃MX₇ (M = Se, S, Te; X = I, Br)

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

Strain effects on the lattice thermal conductivity of monolayer CrOCl: A first-principles study

Effects of Strain and Doping on Two-Dimensional Honeycomb Compounds Formed by in, Sn and Sb

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

Deep-learning-based prediction of the tetragonal→cubic transition in davemaoite

High-throughput screening for boride superconductors

First-Principles Studies on the Oxygen Vacancy Formation in Α-Na2fepo4f and Β-Na2fepo4f

Solid-State Lithium Batteries with Ultrastable Cyclability: An Internal-External Modification Strategy

SiFeN₆-graphene: A promising dual-atom catalyst for enhanced CO₂-to-CH₄ conversion

Exploring High-Valence Element Doping in Llzo Electrolytes: Effects on Phase Transition and Lithium-Ion Conductivity

Effect of boron content on the electrochemical properties of layered Li_x(B_yC_1-y)₂ anodes with 5-, 6-, and 8-membered-ring structure

2D-Mn₂C₁₂: An Optimal Electrocatalyst with Nonbonding Multiple Single Centers for CO₂-to-CH₄ Conversion

High-Throughput Screening for Boride Superconductors