C_358x: A 2D Hexagon-Free Carbon-Based Anode Material for Li-Ion Batteries

Theoretical study on structural and mechanical properties of Si-containing ternary transition metal nitrides M_0.5Si_0.5N (M = Ti, Zr, Hf)

A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer-Tropsch process

Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode

Prediction of tunable room-temperature ferromagnetism, ferroelectricity, and ferroelasticity in a CrNCl monolayer

Van der Waals Stacked 2D-Layered Co₂Ge₂Te₆ with High Curie Temperature and Large Magnetic Crystal Anisotropy

Highly Conductive and Stable Two-Dimensional WC4₄ Acting as an Efficient Anode Material for Alkali-Metal Ion Batteries: Insight from DFT

Prediction of Stability and Superconductivity in Ternary Hydride Li₂BeH₆: Two Metastable Superconductors

Insight into the Structural, Optical and Mechanical Properties of RbSnX₃ (X = Cl, Br, I) under High Pressure

Structures and Low-Pressure High-Temperature Superconductivity of a SB-Based Hydride SBH₇