Rational Design and Characterization of Direct Z-Scheme Photocatalyst for Overall Water Splitting from Excited State Dynamics Simulations

Highly Efficient Photo-/Electrocatalytic Reduction of Nitrogen into Ammonia by Dual-Metal Sites

Perspective on Theoretical Methods and Modeling Relating to Electro-Catalysis Processes

Breaking Scaling Relations for Efficient CO₂ Electrochemical Reduction Through Dual-Atom Catalysts

Property-Oriented Material Design Based on a Data-Driven Machine Learning Technique

Ethylene Selectivity in Electrocatalytic CO₂ Reduction on Cu Nanomaterials: A Crystal Phase-Dependent Study

Suppressing Photoexcited Electron–Hole Recombination in MoSe₂/WSe₂ Lateral Heterostructures via Interface-Coupled State Engineering: A Time-Domain Ab Initio Study

Designed Single Atom Bifunctional Electrocatalysts for Overall Water Splitting: 3d Transition Metal Atoms Doped Borophene Nanosheets

Anchoring of Black Phosphorus Quantum Dots Onto WO₃ Nanowires to Boost Photocatalytic CO₂ Conversion Into Solar Fuels

High ZT 2D Thermoelectrics by Design: Strong Interlayer Vibration and Complete Band-Extrema Alignment

A Gd@C₈₂ Single-Molecule Electret

Boosted Electrochemical Ammonia Synthesis by High-Percentage Metallic Transition Metal Dichalcogenide Quantum Dots

Metal Single-Atom Coordinated Graphitic Carbon Nitride as an Efficient Catalyst for CO Oxidation

Electronic and Magnetic Properties of a Two-Dimensional Transition Metal Phosphorous Chalcogenide TMPS₄

Prediction of a Two-Dimensional High-T_C f-Electron Ferromagnetic Semiconductor

Novel Approaches for Highly Selective, Room-Temperature Gas Sensors Based on Atomically Dispersed Non-Precious Metals

Hydrogen Adsorption on Pristine and Platinum Decorated Graphene Quantum Dot: A First Principle Study

Interlayer Coupling Prolonged the Photogenerated Carrier Lifetime of Few Layered Bi₂OS₂ Semiconductors

Coupling a Crystal Graph Multilayer Descriptor to Active Learning for Rapid Discovery of 2D Ferromagnetic Semiconductors/Half-Metals/Metals

Magnetic Two-Dimensional Layered Crystals Meet with Ferromagnetic Semiconductors

A Ti₃C₂O₂ Supported Single Atom, Trifunctional Catalyst for Electrochemical Reactions

Crystal Phase-Controlled Growth of PtCu and PtCo Alloys on 4H Au Nanoribbons for Electrocatalytic Ethanol Oxidation Reaction

Heterophase fcc-2H-fcc Gold Nanorods

Nitrogen-Decorated Borophene: An Empowering Contestant for Hydrogen Storage

Hybrid Cu⁰ and Cu^x+ as Atomic Interfaces Promote High-Selectivity Conversion of CO₂ to C₂H₅OH at Low Potential

Edge Promotion and Basal Plane Activation of MoS₂ Catalyst by Isolated Co Atoms for Hydrodesulfurization and Hydrodenitrogenation