New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures

Structural, electronic, and spectral properties of AlnC_n^k (n = 1–16; k= 0, ±1) alloy clusters

Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases

Superconductivity determined by the S-H framework in CH4- inserted S-H framework hydrides under high pressures

Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n(n=2-12) Clusters

Insights into the structures and elastic properties of Mg-Sn compounds with superconductivity

CO2 capture, separation, and storage on MgSiP₂ monolayer: A first-principles study

Shed light on new growth pattern in rapid solidified Ta metal: MD simulation, DFT calculation and CALYPSO search