Large-Scale Molecular Dynamics Simulations of Compressed Ice

Hierarchical information tree and its application in search for bulk and surface structures

Theoretical Study on Defect–Induced Carrier Dynamics Behavior

Intelligent Surface Science: Revolutionizing Nanostructure Discovery with AI and First-Principles Thermodynamics

Orbital-Free Methods & Software Development for Large-Scale First-Principles Simulations

AI-Driven Full-Space Inverse Materials Design

How to design topological superconductivity from ab initio calculations

Combined Symmetry Effects on Magnetic Orders and Transport Properties of MnBi₂Te₄-related Materials

Exploring novel photoexcited phenomena in 2D van der Waals heterostructures

Novel Two-Dimensional MOenes Materials and Application of Adaptive Deep Learning Models for Physical Properties

Fractional Quantum Ferroelectricity and Piezospintronic Effects

LARGE-SCALE AB INITIO METHODS BASED ON WAVE PROPAGATION

Superlubric sliding ferroelectricity

Ferroelectric Spin-Orbit Valve Effect

Landau theory description of autferroicity

Epitaxial Strain–Driven Stabilization of Ferroelectric HfO₂ with Enhanced Polarization

Exploring Polarization Textures in Moiré Patterns via Sliding Ferroelectrics

Design of Solid State Electrolytes

Defect identification and polaron movements on TiO2(011) surface

The Physical Origin of Out-of-Plane Polarizations in Two-dimensional Ferroelectric Materials

Theoretical exploration of low-dimensional interface assembly and nonlinear optics modulation

Theoretical exploration of the reaction mechanism on electrocatalytic interfaces

Theoretical design of two-dimensional altermagnetic materials and their spin manipulation

How Nuclear Quantum Effects Mediate Surface Water Dynamics under Electrochemical Condition

A hybrid methodology based on first-principles calculations and Calphad to predict the Ni-Co phase diagram incorporating configurational, vibrational and magnetic contributions and the magnetic transitions