Hierarchical structures and magnetism of Co clusters: a perspective from integration of deep learning and a hybrid differential evolution algorithm

Effect of Ni addition on the crystallization behaviors of Cr-Co alloy

Effect of composition and architecture on the thermodynamic behavior of AuCu nanoparticles

Effect of Ni Addition on the Crystallization Behaviors of Cr-Co Alloy

Interfacial charge transfer of MoS2/ZnO/Ag2S nanotube array for efficient photocatalytic performance

Modulating the electronic structure and interface contact of WSe₂/CrSe₂ van der Waals heterostructures by strain engineering: Insights from first-principles calculations

Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys

NiPd co-doped nitrogen-coordinated graphene as a high-efficiency electrocatalyst for oxygen reduction reactions: a first-principles determination

Crystallization Kinetics and Microstructure Evolution of Cr-Co Alloys

Noble-metal single atom with non-metal co-doped graphene: First-principles investigation of structures, electronic and magnetic properties

Computational determination of a graphene-like TiB₄ monolayer for metal-ion batteries and a nitrogen reduction electrocatalyst

Structural Determination and Hierarchical Evolution of Transition Metal Clusters Based on an Improved Self-Adaptive Differential Evolution with Neighborhood Search Algorithm

Thermally Activated Microstructural Evolution of PtIrCu Alloyed Nanorings: Insights from Molecular Dynamics Simulations

Morphological Transition of Vicinal 4H-SiC Surface Observed during Repeated Annealing

Thermally activated microstructural evolution of metallic heterophase nanoparticles: insights from molecular dynamics simulations

An Improved Self-Adaptive Differential Evolution with the Neighborhood Search Algorithm for Global Optimization of Bimetallic Clusters

Computational evaluation of ScB and TiB MBenes as promising anode materials for high-performance metal-ion batteries

Exploring Highly Efficient Dual-Metal-Site Electrocatalysts for Oxygen Reduction Reaction by First Principles Screening

Phase segregation in bimetallic nanodroplets

Computational screening of MBene monolayers with high electrocatalytic activity for the nitrogen reduction reaction

Oxygen adsorption on high-index faceted Pt nanoparticles

Computational screening of pristine and functionalized ordered TiVC MXenes as highly efficient anode materials for lithium-ion batteries

Structural Evolution of the Surface and Interface in Bimetallic High-Index Faceted Heterogeneous Nanoparticles

Single Mn Atom Anchored on Nitrogen-Doped Graphene as a Highly Efficient Electrocatalyst for Oxygen Reduction Reaction

Molecular Dynamics Simulations of Thermally Induced Surface and Shape Evolution of Concave Au Nanocubes: Implications for Catalysis

Boosting the Electrocatalytic Activity of Fe-Co Dual-Atom Catalysts for Oxygen Reduction Reaction by Ligand-Modification Engineering

Molecular Dynamics Investigation on Thermal Stability and Shape Evolution of Pd-Au Heterostructured Nanorods: Implications for Catalysis

Solid-Liquid Coexistence in Trimetallic Heterostructured Nanoparticle Catalysts: Insights from Molecular Dynamics Simulations

Structural, magnetic, and electronic properties of small M -Pt (M = Fe, Co, and Ni) clusters: Insight from density -functional calculations

Computational screening of efficient graphene-supported transition metal single atom catalysts toward the oxygen reduction reaction

Structural and magnetic properties of Co-Pt clusters: A spin-polarized density functional study

Basin Hopping Genetic Algorithm for Global Optimization of PtCo Clusters

Thermal Stability of Unary to Quinary Noble-Metal/3d-Transition-Metal Alloy Nanoparticles from Molecular Dynamics Simulations: Implications for Multimetallic Catalysis

Thermally activated phase transitions in Fe-Ni core-shell nanoparticles

Shape Stability of Metallic Nanoplates: A Molecular Dynamics Study

Effect of Chemical Ordering on Thermal Stability of Pt-Co Nanoparticles

Atomic-scale insights into thermal stability of Pt3Co nanoparticles: A comparison between disordered alloy and ordered intermetallics

Direct observations of shape fluctuation in long-time atomistic simulations of metallic nanoclusters

Chemically initiated liquid-like behavior and fabrication of periodic wavy Cu/CuAu nanocables with enhanced catalytic properties

Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing

Cluster analysis of accelerated molecular dynamics simulations: A case study of the decahedron to icosahedron transition in Pt nanoparticles

Thermal Stability of Co-Pt and Co-Au Core-Shell Structured Nanoparticles: Insights from Molecular Dynamics Simulations

Thermal Stability of Platinum-Cobalt Bimetallic Nanoparticles: Chemically Disordered Alloys, Ordered Intermetallics, and Core-Shell Structures

Atomic structure and thermal stability of Pt-Fe bimetallic nanoparticles: from alloy to core/shell architectures

Atomic-scale insights into structural and thermodynamic stability of Pd-Ni bimetallic nanoparticles

Octadecahedral and dodecahedral iron nanoparticles: An atomistic simulation on stability and shape evolutions

Structural and electronic properties of ZnO/GaN heterostructured nanowires from first-principles study

Cold welding of copper nanowires with single-crystalline and twinned structures: A comparison study

First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer

Thermal annealing and magnetic anisotropy of NiFe thin films on n+-Si for spintronic device applications

Tetrahexahedral Pt-Pd alloy nanocatalysts with high-index facets: An atomistic perspective on thermodynamic and shape stabilities

High-index-faceted platinum nanoparticles: insights into structural and thermal stabilities and shape evolution from atomistic simulations

Single-crystalline and multiple-twinned gold nanoparticles: an atomistic perspective on structural and thermal stabilities

Time-resolved photoluminescence from Si-in-SiNx/Si-in-SiC quantum well-dot structures

Molecular dynamics investigation of thermal stability of Pt-Au core-shell nanoparticle

Insight into the melting behavior of Au-Pt core-shell nanoparticles from atomistic simulations

Two-stage melting in core-shell nanoparticles: An atomic-scale perspective

Enhanced thermal stability of Au@Pt nanoparticles by tuning shell thickness: Insights from atomistic simulations

Pt-Pd bimetallic catalysts: Structural and thermal stabilities of core-shell and alloyed nanoparticles

Mechanical properties of platinum nanowires: An atomistic investigation on single-crystalline and twinned structures

Thermal stability of platinum nanowires: a comparison study between single-crystalline and twinned structures

Structure and stability of platinum nanocrystals: from low-index to high-index facets

Simulation on Localized Surface Plasmon Resonance Behaviors of Nanosized PMMA/Ag Core-Shell Structure