First-Principles Statistical Mechanics Methods and AI-Powered Sampling

Asymmetry turns ligands catalytically active for closest inter-site synergy

Pressure-induced structure change and anomalies in thermodynamic quantities and transport properties in liquid lithium hydride

Energy Transport in Superionic Crystals

Lifting spin degeneracy in rhombohedral trilayer graphene for high magnetoresistance applications

Machine-Learning-Assisted Investigation on Benign Ion Migration in Metal Halide Perovskites

The effects of vacancies and strain on the magnetism of tellurene

Electric field control of magnetism and topology in two-dimensional kagome lattices

The origin of the ion transport, charge transfer and energy exchange in the electrochemical interface

Ferroelectric Tunnel Junctions: Effects of In-plane Domain Walls and Polar Interfaces

Efficient electrostatic control of 2D magnets with enhanced interlayer magnetoelectric coupling and its device application

Theoretical Investigations on Chemical Ordering Behavior and Hydrogenation Effects in TiV-Based Medium/High Entropy Alloys: Based on Cluster Expansion and Monte Carlo Simulation

Simulating magnetic transition states via string method in first principle calculation

Development and Application of Descriptor Theory Approach for Oxide Polarons

Rational Construction and Precise Regulation of Complex Multi-Component Organic Luminescent Systems

Electron Doping Stabilization of Highly-Polar Supertetragonal BaSnO3

Theoretical Study on the Photogenerated Charge Dynamics of Optoelectronic Materials

First-Principles Study on the Regulation Mechanism of Phase Transformation Kinetics in Al-Fe Alloys via Mo Doping

Perovskite Thermoelectrics Made High Performance in BaZrS3 via Decoupling of Charge and Heat Transport

Prediction and Modulation of Topological Properties in Two-Dimensional Magnetic Materials

Full-Path Exploration Method for Phase Transitions and Its Application in Hf-Based Ferroelectrics

First-Principles Design and Catalytic Mechanism Study of Double-atom Catalysts

Performance and understanding of Ta-doped 4H-SiC

Role of Polaron Migration in Charge Recombination of TiO₂

Rational design of 2D carbon nitrides toward electrocatalytic activity and selectivity

Research on Plastic Deformation and Damage Modeling of 9% Cr Turbine Steel during Tensile Process at Various Temperatures Based on Crystal Plasticity Theory

The high-throughput screening design and performance of the new Sn-0.7Cu alloy solders

Efficient water electrolysis for hydrogen production by regulating the composition and crystal surface of PdCu alloy

Interfacial Effects in Antiferromagnetic Tunnel Junctions

First-principles molecular dynamics investigation of high-temperature melt properties in Ti60 alloy

Benign Hydrogen Vacancy in Bromide−Based Organic−Inorganic Hybrid Perovskites

Evaluating and Fine-Tuning General Machine Learning Force Fields for Mechanical Property Prediction

High-Throughput Prediction and Mechanistic Insights of Strain-Driven Thermal Switching Materials

Navigating the Performance Trilemma of Viscosifiers in scCO₂: A Molecular Dynamics Screening Study

Negative thermal expansion in cyanide salts with linear connectivities

Strain-enhanced electron mobility via valley lifting in hexagonal monolayer MX2 (M = Mo, W; X = S, Se)

Semiconducting Scandium/Yttrium-Chalcohalides: Promising Visible-Light-Driven Photocatalysts for Overall Water Splitting

Deep Generative Modeling of the Canonical Ensemble with Differentiable Thermal Properties

Investigation of Anomalous Coverage Effects of Adsorbed Atoms on Metal-Based Two-Dimensional Materials and Bulk Surfaces