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