Short-range order stabilizes a cubic iron alloy in Earth's inner core

The structual transformation of matter under extreme conditions

Development of Computational Approach and Study of Fundamental Processes in Energy Conversion and Storage

The structural and electronic properties effect on oxygen evolution of metal oxides surfaces

Molecular Dynamics and Machine Learning Investigation of Topological Defects in Structured Materials

Computational Design and Exciton Dynamic Simulations of g-CN for PEC Water Splitting

Ultrafast Excited-State Dynamics in Condensed-Phase Materials

Unraveling Lithium-Ion Transport in Solid Electrolyte Interphase: from Composition to Interface Dynamics via Molecular Dynamics Simulations

Advancing nonadiabatic molecular dynamics simulations in solids with deep neural network

Interlayer Charge Transfer in 2D Perovskites

Sub-picosecond ferroelectric switching of ultra-high memory-density in HfO2

Simulating Self-Assembly of Metal-Organic Frameworks Using Reactive Force Field

Crystal Mass-Displacement Parameter for Screening Low Lattice Thermal Conductivity Materials: Descriptor beyond the Classical Atomic Displacement Parameters

Topology-engineered orbital Hall effect in two dimensions

High Pressure Thermodynamics of Liquid Metals: New Linear Regularities and Equation of State Construction

Theoretical Study of Polarons behavior in Transition Metal Oxides

Ferroelectric Controled Chiral Phonon in Nonchiral Crystals

Large scale electronic structure calculations and microelectronic devices simulations

First-principles calculations of shallow impurities in semiconductors

Dynamic theoretical electrocatalysis

Design and Discovery of Novel Battery Materials

Observing structural ordering of amorphous motifs under electric field in threshold switching chalcogenides

Ordered structural transition of coherent twin boundaries

Design Rules for Improving Dielectric Constants of Hafnium-Based Oxides