Synergy of Facet and Defect on Carrier Dynamics of Photocatalyst Particles

Single-Atom-Induced Hybridization States Promote the Direct Trapping of Hot Carriers by Reactants for Photocatalysis

Single-Atom Saturation: A Fundamental Principle for Single-Atom-Site Catalyst Design

Machine Learning Assisted Design of Type-II Two-Dimensional Heterostructures for Photocatalytic Water Splitting

Inverse design of promising electrocatalysts for CO2 reduction via generative models and bird swarm algorithm

How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?

Synergistic strain and N-doping for creating physical orientation selectivity in chemical etching of graphene nanoribbons

Tandem Synergistic Catalysis on Cu–Pd/Bi4Ti3O12 Nanorods Promoting Highly Selective Photoconversion of CO2 to Ethyl Alcohol

Carrier recombination dynamics in external-quantum-efficiency roll-off of perovskite light-emitting diodes studied by in situ ultrafast spectroscopy

Nickel-Doped Facet-Selective Copper Nanowires for Activating CO-to-Ethanol Electrosynthesis

How the Spacer Influences the Stability of 2D Perovskites?

Mechanism of Thermodynamically Rationalized Selective Growth of a Two-Dimensional Ternary Ferromagnet on Insulating Substrates

Mechanisms of Controllable Growth and Ohmic Contact of Two-Dimensional Molybdenum Disulfide: Insight from Atomistic Simulations

Structure–Stability Relation of Single-Atom Catalysts under Operating Conditions of CO2 Reduction

Enhanced Carrier Lifetime and Mobility in Monolayer NbOI2

Unprecedented InOOH Hexagonal Nanoplates for Highly Selective Synthesis of Methanol via Moderately Photothermal CO2 Hydrogenation

Giant Tunneling Electro-Resistance in Ultrathin Ferroelectric Tunnel Junctions: The Interface Barrier Gain Mechanism

Machine Learning-Assisted Design of Nitrogen-Rich Covalent Triazine Frameworks Photocatalysts

Hybridization State Transition under Working Conditions: Activity Origin of Single-Atom Catalysts

Unveiling the Interfacial Species Synergy in Promoting CO2 Tandem Electrocatalysis in Near-Neutral Electrolyte

Dynamic Ionization Equilibrium-Induced “Oxygen Exchange” in CO Electroreduction

Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer

From bulk effective mass to 2D carrier mobility accurate prediction via adversarial transfer learning

Toward tunable low-dimensional metal halide perovskites with functional pseudohalides

Coupled Dynamic Characteristics of Mobile Ions in Halide Perovskites

Hybridization State Transition under Working Conditions: Activity Origin of Single-Atom Catalysts

Heavily Doped Carbon Nitride Nanocrystal Promotes Visible-Near-Infrared Photosynthesis of Hydrogen Peroxide with Near-Unit Photon Utilization

Structural phase transition and electronic properties of two-dimensional NbOI2

Towards the selective growth of two-dimensional ordered CxNy compounds via epitaxial substrate mediation

Redirecting the electron flow to coordinate oxidation and reduction reactions for efficient photocatalytic H₂O₂ production

Mechanism of surface oxygen-containing species promoted electrocatalytic CO₂ reduction

Cascade Dual Sites Modulate Local CO Coverage and Hydrogen-Binding Strength to Boost CO₂ Electroreduction to Ethylene

Universal Machine Learning Aided Synthesis Approach of Two-Dimensional Perovskites in a Typical Laboratory

Tandem Synergistic Effect of Cu-In Dual Sites Confined on the Edge of Monolayer CuInP₂S₆ toward Selective Photoreduction of CO₂ into Multi-Carbon Solar Fuels

New Mechanistic Insights into CO₂/CO Electroreduction to Acetate by Combining Computations and Experiments

Ultrafast Laser Control of Antiferromagnetic–Ferrimagnetic Switching in Two-Dimensional Ferromagnetic Semiconductor Heterostructures

Synthesis of 2H/fcc-Heterophase AuCu Nanostructures for Highly Efficient Electrochemical CO₂ Reduction at Industrial Current Densities

A Multi-perspective Model for Protein–Ligand-Binding Affinity Prediction

Introduction to New Horizons in Materials for Energy Conversion, Optics and Electronics

Work Function Dependent Photogenerated Carrier Dynamics of Defective Transition Metal Dichalcogenide Heterostructures

Fully Electrically Controlled van der Waals Multiferroic Tunnel Junctions

Oxidation Kinetics and Non-Marcusian Charge Transfer in Dimensionally Confined Semiconductors

Mechanism of Controllable Growth of Large-Area Single-Crystal Hexagonal Boron Nitride on Preoxidized Copper Substrate

SdH Oscillations from the Dirac Surface State in the Fermi-Arc Antiferromagnet NdBi

Interpretable Machine Learning-Assisted High-Throughput Screening for Understanding NRR Electrocatalyst Performance Modulation between Active Center and C-N Coordination

Phase-Dependent Growth of Pt on MoS₂ for Highly Efficient H₂ Evolution

Mechanism-Guided Design of Photocatalysts for CO₂ Reduction toward Multicarbon Products

Selectivity of Electrochemical CO₂ Reduction toward Ethanol and Ethylene: The Key Role of Surface-Active Hydrogen

Disorder on Mixed Cation Halide Perovskite for Photovoltaic Applications

4D Printing: Interdisciplinary Integration of Smart Materials, Structural Design, and New Functionality

Facing the Key Challenges of Two-Dimensional Electronics

Electron Doping Induced Stable Ferromagnetism in Two-Dimensional GdI₃ Monolayer

Bi-Oriented Step Guided Nucleation and Epitaxy of Twist Bilayer Graphene with Precisely Controlled Twist Angle

Accelerated Discovery of Single-Atom Catalysts for Nitrogen Fixation via Machine Learning

Ferroelectric Control of Polarity of the Spin-polarized Current in Van Der Waals Multiferroic Heterostructures

Distilling Universal Activity Descriptors for Perovskite Catalysts From Multiple Data Sources via Multi-Task Symbolic Regression

Adaptive Design of Alloys for CO₂ Activation and Methanation via Reinforcement Learning Monte Carlo Tree Search Algorithm

Machine Learning Assisted Simulations of Electrochemical Interfaces: Recent Progress and Challenges

Influence of Organic-Cation Defects on Optoelectronic Properties of ASnI₃ Perovskites A=HC(NH₂)₂, CH₃NH₃

Eco-Friendly Inorganic Molecular Novel Antiperovskites for Light-Emitting Application

Room-Temperature Photosynthesis of Propane From CO₂ with Cu Single Atoms on Vacancy-Rich TiO₂

Approaching the Quantum Limit in Two-Dimensional Semiconductor Contacts

Thermodynamic Mechanism of Controllable Growth of Two-Dimensional Uniformly Ordered Boron-Doped Graphene

A Simple Descriptor for the Nitrogen Reduction Reaction Over Single Atom Catalysts

Structure-Activity Relationship of Atomic-Scale Cobalt-Based N-C Catalysts in the Oxygen Evolution Reaction

In-situ Constructed Cu/CuNC Interfaces for Low-Overpotential Reduction of CO₂ to Ethanol

Efficient Charge Transfer in WS₂/W_xMo_1-xS₂ Heterostructure Empowered by Hybridization of Energy Levels

Direct Ink Writing of Programmable Functional Silicone-Based Composites for 4D Printing Applications

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

On-The-Fly Interpretable Machine Learning for Rapid Discovery of Two-Dimensional Ferromagnets with High Curie Temperature

Photocatalytic Ammonia Synthesis: Mechanistic Insights into N₂ Activation at Oxygen Vacancies under Visible Light Excitation

Epitaxial Growth of Wafer-Scale Molybdenum Disulfide Semiconductor Single Crystals on Sapphire

Seeded Synthesis of Unconventional 2H-Phase Pd Alloy Nanomaterials for Highly Efficient Oxygen Reduction

Electronic structure and stability of two-dimensional bimetallic ferromagnetic semiconductor CrMoI₆

Theoretical Study on Two Dimensional Group IV-VI Ternary Compounds With Large In-Plane Spontaneous Polarization

Hollow InVO₂ Nanocuboid Assemblies toward Promoting Photocatalytic N₂ Conversion Performance

High-Performing Nanocatalyst Screened via Machine Learning and Confirmed Experimentally

A Universal Framework for Metropolis Monte Carlo Simulation of Magnetic Curie Temperature

Direct Formation of Interlayer Exciton in Two-Dimensional Van der Waals Heterostructures

Theoretical Progress on Direct Z-Scheme Photocatalysis of Two-Dimensional Heterostructures

Theoretical Simulation and Design of Two-Dimensional Ferromagnetic Materials

Promoting the Conversion of CO₂ to CH₄ via Synergistic Dual Active Sites

Accelerated Design of Promising Mixed Lead-Free Double Halide Organic–Inorganic Perovskites for Photovoltaics Using Machine Learning

Hollow InVO₄ Nanocuboid Assemblies toward Promoting Photocatalytic N₂ Conversion Performance

Dynamic Structure Change of Cu Nanoparticles on Carbon Supports for CO₂ Electro-Reduction Toward Multicarbon Products

A General Strategy for Designing Two-Dimensional High-Efficiency Layered Thermoelectric Materials

Realization of Strong Room-Temperature Ferromagnetism in Atomically Thin 2D Carbon Nitride Sheets by Thermal Annealing

Ultralong Lifetime for Fully Photogenerated Spin-Polarized Current in Two-Dimensional Ferromagnetic/Nonmagnetic Semiconductor Heterostructures

Selective Visible-Light Driven Highly Efficient Photocatalytic Reduction of CO₂ to C₂H₅OH by Two-Dimensional Cu₂S Monolayers

Charge-Modulated VS₂ Monolayer for Effective Hydrogen Evolution Reaction

Synergistic Modulation of Metal-Free Photocatalysts by the Composition Ratio Change and Heteroatom Doping for Overall Water Splitting

Photoluminescence Enhancement at a High Generation Rate Induced by Exciton Localization

Spin-Constrained Optoelectronic Functionality in Two-Dimensional Ferromagnetic Semiconductor Heterojunctions

Machine Learning Accelerated Insights of Perovskite Materials

Two Dimensional CrGa₂Se₄: A Spin-Gapless Ferromagnetic Semiconductor with Inclined Uniaxial Anisotropy

Vacancy-Defect Modulated Pathway of Photoreduction of CO₂ on Single Atomically Thin AgInP₂S₆ Sheets Into Olefiant Gas

Enabling Selective, Room-Temperature Gas Detection Using Atomically Dispersed Zn

Photocatalytic Conversion of Co to Fuels with Water by B-Doped Graphene/g-C₃N₄ Heterostructure

A New Nitrogen Fixation Strategy: The Direct Formation of *N₂⁻ Excited State on Metal-Free Photocatalyst

Design and Manufacture of 3D-Printed Batteries

Surface Reconstruction Induced In Situ Phosphorus Doping in Nickel Oxides for an Enhanced Oxygen Evolution Reaction

Quasi-Epitaxial Growth of Magnetic Nanostructures on 4H-Au Nanoribbons

Recent Progress on Two-Dimensional Materials

Electrochemical CO₂ Reduction: Water/Catalyst Interface versus Polymer/Catalyst Interface

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

New Mechanism for N₂ Reduction: The Essential Role of Surface Hydrogenation

Auxetic B₄N Monolayer: A Promising 2D Material with in-Plane Negative Poisson’s Ratio and Large Anisotropic Mechanics

Bifunctional Electrocatalytic Activity of Nitrogen-Doped NiO Nanosheets for Rechargeable Zinc–Air Batteries

Unveiling Chemical Reactivity and Oxidation of 1T-Phased Group VI Disulfides

Janus MoSSe/WSeTe Heterostructures: A Direct Z-Scheme Photocatalyst for Hydrogen Evolution

Revealing the pH-Dependent Photoluminescence Mechanism of Graphitic C₃N₄ Quantum Dots

High Curie Temperature and Intrinsic Ferromagnetic Half-Metallicity in Two-Dimensional Cr₃X₄ (X = S, Se, Te) Nanosheets

Two-Dimensional Gold Sulfide Monolayers with Direct Band Gap and Ultrahigh Electron Mobility

Convincing Synthesis of Atomically Thin, Single-Crystalline InVO₄ Sheets toward Promoting Highly Selective and Efficient Solar Conversion of CO₂ into CO

Bimetallic Nickel Cobalt Sulfide as Efficient Electrocatalyst for Zn–Air Battery and Water Splitting

MnX (X = P, As) Monolayers: A New Type of Two-Dimensional Intrinsic Room Temperature Ferromagnetic Half-Metallic Material with Large Magnetic Anisotropy

Aqueous Acid-Based Synthesis of Lead-Free Tin Halide Perovskites with Near-Unity Photoluminescence Quantum Efficiency

Metal-Free Electrocatalyst for Reducing Nitrogen to Ammonia Using a Lewis Acid Pair

Role of Water and Defects in Photo-Oxidative Degradation of Methylammonium Lead Iodide Perovskite

Photo-Oxidative Degradation of Methylammonium Lead Iodide Perovskite: Mechanism and Protection

Greatly Enhanced Photoabsorption and Photothermal Conversion of Antimonene Quantum Dots through Spontaneously Partial Oxidation

Highly Efficient Photogenerated Electron Transfer at a Black Phosphorus/Indium Selenide Heterostructure Interface from Ultrafast Dynamics

Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning

One-Step Vapor-Phase Synthesis and Quantum-Confined Exciton in Single-Crystal Platelets of Hybrid Halide Perovskites

Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization

A General Two-Step Strategy–Based High-Throughput Screening of Single Atom Catalysts for Nitrogen Fixation

Strain-Dependent Electronic Structure and Optical Properties of Monolayer Indium Selenide: A Density Functional + Tight-Binding Model + Many-Body Perturbation Theory Study

Installing Earth-Abundant Metal Active Centers to Covalent Organic Frameworks for Efficient Heterogeneous Photocatalytic CO₂ Reduction

Disclosing CO₂ Activation Mechanism by Hydroxyl-Induced Crystalline Structure Transformation in Electrocatalytic Process

Recent Advances in Oxidation and Degradation Mechanisms of Ultrathin 2D Materials Under Ambient Conditions and Their Passivation Strategies

Forming Atom–Vacancy Interface on the MoS₂ Catalyst for Efficient Hydrodeoxygenation Reactions

Copper(i) Sulfide: A Two-Dimensional Semiconductor with Superior Oxidation Resistance and High Carrier Mobility

Degenerate Electron-Doping in Two-Dimensional Tungsten Diselenide with a Dimeric Organometallic Reductant

Foam–Like Co₉S₈/Ni₃S₂ Heterostructure Nanowire Arrays for Efficient Bifunctional Overall Water–Splitting

Ambient Degradation-Induced Spin Paramagnetism in Phosphorene

Metal-Free Single Atom Catalyst for N₂ Fixation Driven by Visible Light

Accelerated Discovery of Stable Lead-Free Hybrid Organic-Inorganic Perovskites via Machine Learning

Surface Vacancy-Induced Switchable Electric Polarization and Enhanced Ferromagnetism in Monolayer Metal Trihalides

Chemically Activating MoS₂ via Spontaneous Atomic Palladium Interfacial Doping Towards Efficient Hydrogen Evolution

Defect Engineering for Modulating the Trap States in 2D Photoconductors

Abnormal Near-Infrared Absorption in 2D Black Phosphorus Induced by Ag Nanoclusters Surface Functionalization

Insight Into the Catalytic Activity of MXenes for Hydrogen Evolution Reaction

Extraordinary Magnetoresistance in Janus Monolayer MoTeB₂: A Theoretical Prediction

Cobalt Phosphosulfide in the Tetragonal Phase: A Highly Active and Durable Catalyst for the Hydrogen Evolution Reaction

Single Molybdenum Atom Anchored on N-Doped Carbon as a Promising Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions

Half-Metallicity and Enhanced Ferromagnetism in Li-Adsorbed Ultrathin Chromium Triiodide

Chromium Sulfide Halide Monolayers: Intrinsic Ferromagnetic Semiconductors with Large Spin Polarization and High Carrier Mobility

Effect of Illumination and Se Vacancies on Fast Oxidation of Ultrathin Gallium Selenide

Enhanced Stability of Black Phosphorus Field-Effect Transistors via Hydrogen Treatment

On-Surface Synthesis: A Promising Strategy Toward the Encapsulation of Air Unstable Ultra-Thin 2D Materials

Highly Promoted Carrier Mobility and Intrinsic Stability by Rolling Up Monolayer Black Phosphorus into Nanoscrolls

High Curie-Temperature Intrinsic Ferromagnetism and Hole Doping-Induced Half-Metallicity in Two-Dimensional Scandium Chlorine Monolayers

Metallic MoN Ultrathin Nanosheets Boosting High Performance Photocatalytic H₂ Production

Molybdenum Sulfide Clusters Immobilized on Defective Graphene: A Stable Catalyst for the Hydrogen Evolution Reaction

Two-Dimensional AuMX₂ (M = Al, Ga, In; X = S, Se) Monolayers Featuring Intracrystalline Aurophilic Interactions with Novel Electronic and Optical Properties

Computation-Aided Design of Single-Atom Catalysts for One-Pot CO₂ Capture, Activation, and Conversion

Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity

Inch-Scale Grain Boundary Free Organic Crystals Developed by Nucleation Seed-Controlled Shearing Method

Ultrathin Semiconducting Bi₂Te₂S and Bi₂Te₂Se with High Electron Mobilities

Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamics

Bi₂OS₂: A Direct-Gap Two-Dimensional Semiconductor with High Carrier Mobility and Surface Electron States

Highly Fluorescent and Stable Black Phosphorus Quantum Dots in Water

Passivation of Black Phosphorus via Self-Assembled Organic Monolayers by van der Waals Epitaxy

Towards a Comprehensive Understanding of the Reaction Mechanisms Between Defective MoS2 and Thiol Molecules

Photoabsorption Tolerance of Intrinsic Point Defects and Oxidation in Black Phosphorus Quantum Dots

How To Obtain High-Quality and High-Stability Interfacial Organic Layer: Insights from the PTCDA Self-Assembly

High Intrinsic Catalytic Activity of Two-Dimensional Boron Monolayers for the Hydrogen Evolution Reaction

A New Dirac Cone Material: A Graphene-Like Be₃C₂ Monolayer

Efficient Carrier Separation in Graphitic Zinc Oxide and Blue Phosphorus van der Waals Heterostructure

Dielectric and Ferroelectric Sensing Based on Molecular Recognition in Cu(1,10-Phenlothroline)₂SeO₄·(Diol) Systems

Repairing Atomic Vacancies in Single-Layer MoSe₂ Field-Effect Transistor and Its Defect Dynamics

Theoretical Study on the Self-Assembly of 1,3,5-Triethynylbenzene on Si(100)2×1 and In Situ Polymerization via Reaction with CO to Fabricate a Single Surface-Grafted Polymer

Template-Grown MoS₂ Nanowires Catalyze the Hydrogen Evolution Reaction: Ultralow Kinetic Barriers with High Active Site Density

Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting

Arsenene-Based Heterostructures: Highly Efficient Bifunctional Materials for Photovoltaics and Photocatalytics

Oxidation Mechanism and Protection Strategy of Ultrathin Indium Selenide: Insight from Theory

Prediction of a Room-Temperature Eight-Coordinate Two-Dimensional Topological Insulator: Penta-RuS₄ Monolayer

Water-Catalyzed Oxidation of Few-Layer Black Phosphorous in a Dark Environment

An Organic-Inorganic Perovskite Ferroelectric with Large Piezoelectric Response

Recent Advances in Electrocatalysts for the Hydrogen Evolution Reaction Based on Graphene-Like Two-Dimensional Materials

Au₆S₂ Monolayer Sheets: Metallic and Semiconducting Polymorphs

Exploitation of the Large-Area Basal Plane of MoS₂ and Preparation of Bifunctional Catalysts through On-Surface Self-Assembly

Band-Edge Engineering via Molecule Intercalation: A New Strategy to Improve Stability of Few-Layer Black Phosphorus

Nanoconfined Iron Oxychloride Material as a High-Performance Cathode for Rechargeable Chloride Ion Batteries

The Great Reduction of a Carbon Nanotube’s Mechanical Performance by a Few Topological Defects

Light-Induced Ambient Degradation of Few-Layer Black Phosphorus: Mechanism and Protection

Te-Doped Black Phosphorus Field-Effect Transistors

Precise, Self-Limited Epitaxy of Ultrathin Organic Semiconductors and Heterojunctions Tailored by van der Waals Interactions

Enhancing the Spin–Orbit Coupling in Fe₃O₄ Epitaxial Thin Films by Interface Engineering

Making Graphene Nanoribbons: A Theoretical Exploration

Plasmon–Phonon Coupling in Monolayer WS₂

The Stacking Dependent Electronic Structure and Optical Properties of Bilayer Black Phosphorus

How to Fabricate a Surface-Grafted Polythiophene on H-Si(100)2×1 Surface via Self-Assembling and in Situ Surface Polymerization: A Theoretical Guide

Structure and Electronic Properties of Bilayer Graphene Functionalized with Half-Sandwiched Transition Metal-Cyclopentadienyl Complexes

Theoretical Studies of Sandwich Molecular Wires with Europium and Boratacyclooctatetraene Ligand and the Structure on a H-Ge(001)-2×1 Surface

Probing the Buried Magnetic Interfaces

Rational Hydrogenation for Enhanced Mobility and High Reliability on ZnO-based Thin Film Transistors: From Simulation to Experiment

Universal Role of Oxygen in Full-Visible-Region Photoluminescence of Diamond Nanocrystals

Revealing the Underlying Absorption and Emission Mechanism of Nitrogen Doped Graphene Quantum Dots

Greatly Enhanced Optical Absorption of a Defective MoS₂ Monolayer through Oxygen Passivation

Transition Metal-Promoted V₂CO₂ (MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction

Activating Inert Basal Planes of MoS₂ for Hydrogen Evolution Reaction through the Formation of Different Intrinsic Defects

Anomalous Size Dependence of Optical Properties in Black Phosphorus Quantum Dots

Versatile Titanium Silicide Monolayers with Prominent Ferromagnetic, Catalytic, and Superconducting Properties: Theoretical Prediction

Covalent Functionalization of Black Phosphorus from First-Principles

Searching for Highly Active Catalysts for Hydrogen Evolution Reaction Based on O-Terminated MXenes through a Simple Descriptor

High-Temperature Ferroelectricity and Photoluminescence in a Hybrid Organic–Inorganic Compound: (3-Pyrrolinium)MnCl₃

Oxygen Vacancy Induced Magnetization Switching in Fe₃O₄ Epitaxial Ultrathin Films on GaAs(100)

Oxygen Intercalation of Graphene on Transition Metal Substrate: An Edge-Limited Mechanism

Molecular Self-Assembly on Two-Dimensional Atomic Crystals: Insights from Molecular Dynamics Simulations

A Theoretical Guide for Fabricating a Conductive Molecular Wire on a Silicon Surface via an In Situ Surface Polymerization Reaction

Topological Insulators Based on 2D Shape-Persistent Organic Ligand Complexes

Thickness-Dependent Electronic and Optical Properties of Bernal-Stacked Few-Layer Germanane

Electronic and Optical Properties of Edge-Functionalized Graphene Quantum Dots and the Underlying Mechanism

Electronic and Optical Properties of Graphene Quantum Dots: The Role of Many-Body Effects

Electronic Structure of Twisted Bilayers of Graphene/MoS₂ and MoS₂/MoS₂

Quasi-Particle Energies and Optical Excitations of Hydrogenated and Fluorinated Germanene

Construction of a Series of Zero-Dimensional/One-Dimensional Crystalline Zn–S Clusters – Effect of the Character of Bridging Organic Ligands on Structural Diversity

The Bonding Characteristics and Electronic and Magnetic Properties of Organometallic Sandwich Clusters and Nanowires

Strong Photoluminescence Enhancement of MoS₂ through Defect Engineering and Oxygen Bonding

Two-Dimensional Quasi-Freestanding Molecular Crystals for High-Performance Organic Field-Effect Transistors

Topological Transport and Atomic Tunnelling–Clustering Dynamics for Aged Cu-Doped Bi₂Te₃ Crystals

Mechanism of Transition-Metal Nanoparticle Catalytic Graphene Cutting

Band Structure Engineering of Monolayer MoS₂ by Surface Ligand Functionalization for Enhanced Photoelectrochemical Hydrogen Production Activity

Uniformly Wetting Deposition of Co Atoms on MoS₂ Monolayer: A Promising Two-Dimensional Robust Half-Metallic Ferromagnet

Tunable Electronic and Optical Properties of Monolayer Silicane Under Tensile Strain: A Many-Body Study

The Excitonic Effects in Single and Double-Walled Boron Nitride Nanotubes

Towards Intrinsic Charge Transport in Monolayer Molybdenum Disulfide by Defect and Interface Engineering

Switchable Dielectric, Piezoelectric, and Second-Harmonic Generation Bistability in a New Improper Ferroelectric above Room Temperature

A Multiscale Approach to Determine Binding Energy Distribution on a Strained Surface

Band-Structure Engineering of ZnO by Anion–Cation Co-Doping for Enhanced Photo-Electrochemical Activity

Mechanism of Metal Catalyzed Healing of Large Structural Defects in Graphene

Unveiling the Structural Origin of the High Carrier Mobility of a Molecular Monolayer on Boron Nitride

Raman Mapping Investigation of Chemical Vapor Deposition-Fabricated Twisted Bilayer Graphene With Irregular Grains

Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus

Hopping Transport Through Defect-Induced Localized States in Molybdenum Disulphide

Magnetism and Stability of Noncompensated Anion-Cation Codoped ZnO

Tuning the Vertical Location of Helical Surface States in Topological Insulator Heterostructures via Dual-Proximity Effects

Recent Progresses and Challenges on Graphene Nanoribbons Synthesis

Structural and Magnetic Properties of 3d Transition-Metal-Atom Adsorption on Perfect and Defective Graphene: A Density Functional Theory Study

Defect Healing of Chemical Vapor Deposition Graphene Growth by Metal Substrate Step

Greatly Improved Methane Dehydrogenation via Ni Adsorbed Cu(100) Surface

Competition between Eley–Rideal and Langmuir–Hinshelwood Pathways of CO Oxidation on Cu_n and Cu_nO (n = 6, 7) Clusters

Ferromagnetism in Nd-Doped ZnO Nanowires and the Influence of Oxygen Vacancies: Ab Initio Calculations

Theoretical Investigations on Structural, Electronic, and Magnetic Properties of TM₂Np₂ (Np = Naphthalene, TM = Sc-Ni) Sandwich Clusters

Isomorphous Substituted Bimetallic Oxide Cluster as a Novel Strategy for Single-Atom Catalysis

Simulation on Field Enhanced Electron Transfer between the Interface of ZnO-Ag Nanocomposite

Strain-Induced Orientation-Selective Cutting of Graphene into Graphene Nanoribbons on Oxidation

Robust Room-Temperature Ferromagnetism with Giant Anisotropy in Nd-Doped ZnO Nanowire Arrays

Structures and Magnetism of Multinuclear Vanadium-Pentacene Sandwich Clusters and Their 1D Molecular Wires

Drastically Enhanced H₂ Flux Through Asymmetric Quantum Pd Films

Comparative DFT Study of N₂ and NO adsorption on Vanadium Clusters V_n (n = 2-13)

Robust Electronic Properties of Sealed Graphene for Electronic Applications

Quasiparticle Energies and Optical Excitations in Chevron-Type Graphene Nanoribbon

Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni(111) Surface

Structural, Electronic, and Magnetic Properties of One-Dimensional Organic Bimetal-Naphthalene Sandwich Nanowires

Comparative Ab Initio Study of CO Adsorption on Sc_n and Sc_nO (n = 2-13) Clusters

Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TM_nO_m Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1-6)

Transition-Metal-Catalyzed Unzipping of Single-Walled Carbon Nanotubes into Narrow Graphene Nanoribbons at Low Temperature

Optical Properties of Boron Nitride Nanoribbons: Excitonic Effects

Structural, Electronic, and Magnetic Properties of Neutral and Charged Transition Metal-Bis(dicarbollide) Sandwich Clusters

Magnetic Manipulation and Half-Metal Prediction of One-Dimensional Bimetallic Organic Sandwich Molecular Wires [CpTM₁CpTM₂]_∞ (TM₁ = Ti, Cr, Fe; TM₂ = Sc-Co)

Tailoring Band Gap in GaN Sheet by Chemical Modification and Electric Field: Ab Initio Calculations

Formation and Electronic Properties of Hydrogenated Few Layer Graphene

Boron and Nitrogen Doping Induced Half-Metallicity in Zigzag Triwing Graphene Nanoribbons

Comparative Study of the Interaction of O₂ and C₂H₄ with Small Vanadium Clusters from Density Functional Theory

Stability and Electronic Structure of Hydrogen Passivated Few Atomic Layer Silicon Films: A Theoretical Exploration

Structures and Magnetic Properties of Pd_n Clusters (n = 3-19) Doped by Mn Atoms

Mechanically Robust Tri-Wing Graphene Nanoribbons with Tunable Electronic and Magnetic Properties

Electronic Structure of Bi Nanoribbon: Greatly Influenced by Edge Chirality and Edge Reconstruction

Controlling Cross Section of Carbon Nanotubes via Selective Hydrogenation

Fluorination Induced Half Metallicity in Two-Dimensional Few Zinc Oxide Layers

Scaling Dopant States in a Semiconducting Nanostructure by Chemically Resolved Electron Energy-Loss Spectroscopy: A Case Study on Co-Doped ZnO

Ab Initio Study on Mixed Inorganic/Organic Ligand Sandwich Clusters: BzTMC₆₀, TM = Sc-Co

Ab Initio Study of Bond Characteristics and Magnetic Properties of Mixed-Sandwich V_nBz_mCp_k Clusters

Density Functional Theory Study of the Interaction of Carbon Monoxide with Bimetallic Co-Mn Clusters

Ab Initio Study of Structure and Magnetism of Bimetallic Oxide Clusters TiVO_m, VMnO_m, and MnCoO_m, m = 3, 4

Comparative DFT Study of Structure and Magnetism of TM_nO_m (TM = Sc-Mn, n =1-2, m = 1-6) Clusters

Emergence of Noncollinear Magnetic Ordering in Bimetallic Co_6-nMn_nclusters

Core-Shell Magnetic Nanoclusters

Ab Initio Study of Structural and Magnetic Properties of TM_n(ferrocene)_n  +1 (TM = Sc, Ti, V, Mn) Sandwich Clusters and Nanowires (n = ∞)

Theoretical Studies on Structural, Magnetic, and Spintronic Characteristics of Sandwiched Eu_nCOT_n+1 (n = 1−4) Clusters

Hydrogen Storage on Metal-Coated B₈₀ Buckyballs with Density Functional Theory

Edge-Passivation Induced Half-Metallicity of Zigzag Zinc Oxide Nanoribbons

Ab Initio Study of the Structure and Magnetism of Atomic Oxygen Adsorbed Sc_n (n = 2-14) Clusters

Ab Initio Study of Structural, Electronic, and Magnetic Properties of Transition Metal-Borazine Molecular Wires

Gold Nanotube Encapsulation Enhanced Magnetic Properties of Transition Metal Monoatomic Chains: An Ab Initio Study

Ab Initio Study of Structural, Electronic, and Magnetic Properties of V_n(C₆₀)_m complexes

Structural, Electronic, and Magnetic Properties of TMZn₁₁O₁₂ and TM₂Zn₁₀O₁₂ Clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu)

Structural and Magnetic Properties of Bimetallic Co_n−1Cr Clusters with Density Functional Theory

Density Functional Theory Studies of Inorganic Metallocene Multidecker V_n(P₆)_n+1 (n = 1-4) Sandwich Clusters

Density Functional Study of CO Adsorption on Sc_n (n = 2-13) Clusters

Size- and Shape-Dependent Polarizabilities of Sandwich and Rice-Ball Co_nBz_m Clusters from Density Functional Theory

Structural, Electronic, and Magnetic Properties of Co_n(benzene)_m Complexes

Ab Initio Study of Magnetic Properties of Bimetallic Co_n-1Mn and Co_n-1V Clusters

Density Functional Theory Study of Cationic Group VI Transition Metal–Benzene Clusters

Gold-Coated Transition-Metal Anion [Mn₁₃@Au₂₀]^- with Ultrahigh Magnetic Moment

Structural, Electronic, and Magnetic Properties of Sc_n (n = 2-18) Clusters from Density Functional Calculations

Static Polarizabilities and Optical Absorption Spectra of Gold Clusters (Au_n, n = 2–14 and 20) from First Principles

Dipole Polarizabilities of Medium-Sized Gold Clusters

Density-Functional Study of Small and Medium-Sized As_n Clusters up to n = 28

Structural Evolution of Anionic Silicon Clusters Si_N (20≤N≤45)

Structural, Electronic, and Optical Properties of Noble Metal Clusters from First Principles

Hollow Cages versus Space-Filling Structures for Medium-Sized Gold Clusters: The Spherical Aromaticity of the Au₅₀ Cage

Optimally Stuffed Fullerene Structures of Silicon Nanoclusters

Infrared Spectra of V_nBz_n+1 SandwichClusters: A Theoretical Study of Size Evolution

Structure and Magnetism of VnBzn+1 Sandwich Clusters

How Does the Nickel Nanowire Melt?

Stuffed Fullerene Structures for Medium-Sized Silicon Clusters

Structure and Electronic Property of Si_n (n = 20-40 and 45) clusters

Endohedral Silicon Fullerenes Si_N (27≤N≤39)

Local Atomic Structures of Palladium Nanowire

Melting Behavior of One-Dimensional Zirconium Nanowire

Evidence of a Melt Like Supercooled Liquid During a Solid to Liquid Transition of Titanium Nanowire

Nonmetal-Metal Transition in Zn_n (n = 2-20) Clusters

Dipole Polarizabilities of Germanium Clusters

Structures and Electronic Properties of Cu₂₀, Ag₂₀, and Au₂₀ Clusters with Density Functional Method

Density-Functional Study of Au_n (n = 2-20) Clusters: Lowest-Energy Structures and Electronic Properties

Melting Behavior in Ultrathin Metallic Nanowires

Structure and Magnetic Properties of Co-Cu Bimetallic Clusters

Elastic Deformation and Stability in Pentagonal Nanorods with Multiple Twin Boundaries

Structures and Electronic Properties of Ge_n (n = 2-25) Clusters from Density Functional Theory

Structural Transition of Si Clusters and Their Thermodynamics

Density Functional Study of Beryllium Clusters, with Gradient Correction

Thermal Properties of Medium-Sized Ge Clusters

Thermal Behavior of Cu-Co Bimetallic Clusters

Structural Studies of Clusters in Melt of FeAl Compound

Formation and Stability of Large B₆O Clusters with Isosahedral Structure

Molecular Dynamics Computation of Clusters in Liquid Fe-Al Alloy

Geometric and Electronic Properties of Titanium Clusters Studied by Ultrasoft Pseudopotential

The Stability of Icosahedral Cluster and the Range of Interaction Potential

The Bond Length Deformation and the Elastic Structure in Icosahedral Clusters

A Transferable Nonorthogonal Tight-Binding Model of Germanium: Application to Small Clusters

Spatiotemporal Chaos Synchronization by Active-Occassional Coupling

Synchronizing Spatiotemporal Chaos in Coupled Map Lattices via Active-Passive Decomposition