Realizing a Strong Visible-Light Absorption Band in Piezoelectric 2D Carbon Nitride Sheets for Enhanced Piezocatalysis

Quantum Coherence Enhanced Carrier Lifetime of WS₂ Nanotubes: A Time-Domain Ab Initio Study

Realizing a Strong Visible-Light Absorption Band in Piezoelectric 2D Carbon Nitride Sheets for Enhanced Piezocatalysis

Inverse Design with Deep Generative Models: Next Step in Materials Discovery

Achieving Circularly Polarized Luminescence and Large Piezoelectric Response in Hybrid Rare-Earth Double Perovskite by a Chirality Induction Strategy

Control of Hot Carrier Cooling in Lead Halide Perovskites by Point Defects

Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions

2D Multiferroicity with Ferroelectric Switching Induced Spin-Constrained Photoelectricity

A Universal Descriptor for Complicated Interfacial Effects on Electrochemical Reduction Reactions

The Intrinsic Thermodynamic Difficulty and a StepGuided Mechanism for the Epitaxial Growth of Uniform Multilayer MoS₂ with Controllable Thickness

Defective Fe Metal–Organic Frameworks Enhance Metabolic Profiling for High-Accuracy Diagnosis of Human Cancers

Uniform Nucleation and Epitaxy of Bilayer Molybdenum Disulfide on Sapphire

How Computations Accelerate Electrocatalyst Discovery

Two-Dimensional Perovskites with Tunable Room-Temperature Phosphorescence

Mechanical and Electronic Properties of α-M₂X₃ (M=Ga, In; X=S, Se) Monolayers

Metal-Cation-Mixed Lead-Less Two-Dimensional Hybrid Perovskites with High Carrier Mobility and Promoted Light Adsorption

Accelerated Design of New Double Perovskite Oxides for Photocatalysis via Machine Learning

Magnetic Anisotropy and Jahn–Teller Effect in Ferromagnetic Two-Dimensional CrGa₂Te₄

Accurate Energy Prediction of Large-Scale Defective Two-Dimensional Materials via Deep Learning

Accurate Property Prediction with Interpretable Machine Learning Model for Small Datasets via Transformed Atom Vector

Monitoring Substrate-Induced Electron–Phonon Coupling at Interfaces of 2D Organic/Inorganic Van der Waals Heterostructures with In Situ Raman Spectroscopy

Toward Eco-Friendly Lead-Free Low-Dimensional Perovskites

Non-invasive Digital Etching of Van der Waals Semiconductors

Van der Waals Magnetic Heterojunctions with Giant Zero-Bias Tunneling Magnetoresistance and Photo-Assisted Magnetic Memory

Toward Low-Symmetry Systems: An Adaptive Differential Evolution Algorithm for Global Structure Searching

Formation of Graphene Nanoscrolls and Their Electronic Structures Based on Ab Initio Calculations

Support-Based Modulation Strategies in Single-Atom Catalysts for Electrochemical CO₂ Reduction: Graphene and Conjugated Macrocyclic Complexes

Synthesis of Pd₃Sn and PdCuSn Nanorods with L1₂ Phase for Highly Efficient Electrocatalytic Ethanol Oxidation

Robust Piezoelectricity with Spontaneous Polarization in Monolayer Tellurene and Multilayer Tellurium Film at Room Temperature for Reliable Memory

POD Nanozyme Optimized by Charge Separation Engineering for Light/pH Activated Bacteria Catalytic/Photodynamic Therapy

Double-Edged Roles of Intrinsic Defects in Two-Dimensional MoS₂

Coexistence of Semiconducting Ferromagnetics and Piezoelectrics down 2D Limit from Non van der Waals Antiferromagnetic LiNbO₃-Type FeTiO₃

Rational Unraveling of Alkali Metal Concentration-Dependent Photovoltaic Performance of Halide Perovskites: Octahedron Distortion vs Surface Reconstruction

Data-Driven Materials Innovation and Applications

Preparation of Au@Pd Core–Shell Nanorods with fcc-2H-fcc Heterophase for Highly Efficient Electrocatalytic Alcohol Oxidation

N,O-C Nanocage-Mediated High-Efficient Hydrogen Evolution Reaction on IrNi@N,O-C Electrocatalyst

Discovery of a 2D Hybrid Silver/Antimony-Based Iodide Double Perovskite Photoferroelectric with Photostrictive Effect and Efficient X-Ray Response

Synergistic Effect of Metal Doping and Tethered Ligand Promoted High-Selectivity Conversion of CO₂ to C₂ Oxygenates at Ultra-Low Potential