已发表成果:
WOK 论文 141 篇;中文核心 27 篇;其它论文 7 篇;专利发明 4 个;图书及章节 1 本;
Hierarchical structures and magnetism of Co clusters: a perspective from integration of deep learning and a hybrid differential evolution algorithm
Effect of composition and architecture on the thermodynamic behavior of AuCu nanoparticles
Modulating the electronic structure and interface contact of WSe<sub>2</sub>/CrSe<sub>2</sub> 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 TiB<sub>4</sub> 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
Boosting the oxygen reduction reaction activity of dual-atom catalysts on N-doped graphene by regulating the N coordination environment
Thermally Activated Microstructural Evolution of PtIrCu Alloyed Nanorings: Insights from Molecular Dynamics Simulations
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
A Semiparametric Model-Based Friction Compensation Method for Multijoint Industrial Robot
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
GPU-based DPSO algorithm for structural optimization of Pt-Co bimetallic nanoparticles
Atomic-scale insights into thermal stability of Pt3Co nanoparticles: A comparison between disordered alloy and ordered intermetallics
Spark-based improved Basin-Hopping Monte Carlo algorithm for structural optimization of alloy clusters
An improved genetic algorithm for structural optimization of Au–Ag bimetallic nanoparticles
Cluster-based niching differential evolution algorithm for optimizing the stable structures of metallic clusters
Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene
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
Structural optimization of Fe-n-Pt-m ( 5 <= n + m <= 24) alloy clusters based on an improved Basin-Hopping Monte Carlo algorithm
Stable structure optimization of Pt-X-Cu (X?=?Au, Ag, Pd and Rh) trimetallic nanoparticles
A multi-populations multi-strategies differential evolution algorithm for structural optimization of metal nanoclusters
Could Borophene Be Used as a Promising Anode Material for High-Performance Lithium Ion Battery?
Atomic structure and thermal stability of Pt-Fe bimetallic nanoparticles: from alloy to core/shell architectures
Structural optimization and segregation behavior of quaternary alloy nanoparticles based on simulated annealing algorithm
Atomic-scale insights into structural and thermodynamic stability of Pd-Ni bimetallic nanoparticles
Structural optimization of Pt-Pd-Rh trimetallic nanoparticles using improved genetic algorithm
Structural optimization of Fe nanoclusters based on multi-populations differential evolution algorithm
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
Structure and stability of Fe-Pt bimetallic nanoparticles: Initial structure, composition and shape effects
Cold welding of copper nanowires with single-crystalline and twinned structures: A comparison study
Ultrawide photoresponse in ZnO/ZnSe coaxial nanowires with a threshold of 0.8 eV
First-Principles Study of Effect of Strain on the Band Structure of ZnO Monolayer
Structural studies of Au-Pd bimetallic nanoparticles by a genetic algorithm method
Morphology and structural stability of Pt-Pd bimetallic nanoparticles
Investigation on stable structures of Au-Pd alloy nanoparticles with high-index facets
Structural optimization of Pt-Pd alloy nanoparticles using an improved discrete particle swarm optimization algorithm
Structural optimization of PtPdAu trimetallic nanoparticles by discrete particle swarm algorithms
Particle swarm optimization of the stable structure of tetrahexahedral Pt-based bimetallic nanoparticles
Electrochemical Synthesis of Tetrahexahedral Rhodium Nanocrystals with Extraordinarily High Surface Energy and High Electrocatalytic Activity
Tetrahexahedral Pt-Pd alloy nanocatalysts with high-index facets: An atomistic perspective on thermodynamic and shape stabilities
Novel electronic structures of superlattice composed of graphene and silicene
Structures and electronic properties of oxidized graphene from first-principles study
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
Lower-Energy Structure Optimization of (C-60)(N) Clusters Using an Improved Genetic Algorithm
Insights into electrochemical performance of Li2FeSiO 4 from first-principles calculations
Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2
Molecular dynamics investigation of thermal stability of Pt-Au core-shell nanoparticle
Thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles with high-index facets
First-principles investigation on the lithium ion insertion/extraction in trirutile LixFeF3
First-principles investigations on the Na2MnPO4F as a cathode material for Na-ion batteries
Insight into the melting behavior of Au-Pt core-shell nanoparticles from atomistic simulations
Particle swarm optimization investigation of stable structures of Pt-Pd alloy nanoparticles
Melting behavior of Au-Pd eutectic nanoparticle: A molecular dynamics study
Shape-Controlled Synthesis of Metal Nanoparticles of High Surface Energy and Their Applications in Electrocatalysis
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
Mechanical properties of platinum nanowires: An atomistic investigation on single-crystalline and twinned structures
Magnetism of Mg atomic chains on the NaCl(100) surface
Electronic and magnetic properties of silicon adsorption on graphene
Phase transition and coalescence behavior of fcc Fe nanoparticles: a molecular dynamics study
Strain-tunable band gap of hydrogenated bilayer graphene
Size-dependent elastic properties of single-walled ZnO nanotubes: A first-principles study
Structure and stability of platinum nanocrystals: from low-index to high-index facets
Structural design and two-dimensional conductivity of sheet-tube frameworks
Structure and stability of fe nanocrystals: An atomistic study
Compressive mechanical behavior of Au nanowires
Strain-induced structural and direct-to-indirect band gap transition in ZnO nanotubes
Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet
Orientation-dependent mechanical properties of Au nanowires under uniaxial loading
Comparative study of Cu13 and Co13 clusters deposition and diffusion on the Cu(0 0 1) surface
First-principles calculation of structural stability and electronic properties of ZnO atomic chains
First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms
Magnetism of a free-standing W monoatomic sheet
Shape changes and melting characteristics of cubic Pt nanoparticle:A molecular dynamics study
The structural stability and magnetism of Ag atomic chains
Direct to indirect band gap transition in ultrathin ZnO nanowires under uniaxial compression
Structural Stabilities of Ordered Arrays of Nb-4 Clusters on NaCl(100) Surface
Orientation-dependent structural transition and melting of Au nanowires
Structural stabilities of ordered arrays of Nb4 clusters on NaCl(100) surface
Deformation mechanism of nanofilm with void under tensile loading: An atomistic simulation study
The deformation mechanism of nanofilm with void under tensile loading: An atomistic simulation study
The elastic properties and energy characteristics of Au nanowires: An atomistic simulation study
The elastic behavior in Ni monocrystal: Nonlinear effects
The nonlinear elastic behavior of crystalline solids: An atomistic simulation study
The stress characteristics of metal nanowires: an atomistic simulation study
Molecular dynamics study of the mechanical behavior of nickel nanowire: Strain rate effects
First-principles calculations on the structures of Wn (n = 3-27) clusters
First-principles calculations on the structures of W-n (n=3-27) clusters
An improved genetic algorithm for the stable structures of (C 60)N clusters
Target localization for autonomous soccer robot based on vision perception
Tolman effect on fluid dynamics in carbon nanotubes
Size-dependent effects on equilibrium stress and strain in nickel nanowires
Jahn-Teller effect in the Nb planar atomic sheet
Electronic properties of ultrathin titanium-wires
TiNi monatomic chains stabilized by alloying: A first-principles study
TiNi monatomic chains stabilized by alloying: a first-principles study
Structural stabilities and electronic structures of Ti atomic chains
Structural stability and electronic structures of Nb atomic chains
The uniaxial tensile deformation of Ni nanowire: atomic-scale computer simulations
A theoretical study of tunnelling conductance in ferromagnet/ PrOs4Sb12 junctions
Surface-induced melting of metal nanoclusters
Size effects on the melting of nickel nanowires: a molecular dynamics study
Surface-induced melting of metal nanoclusters
基于改进Basin-Hopping Monte Carlo算法的Fe_n-Pt_m(5 ≤n+m≤24)合金团簇结构优化
物理学报,1000-3290,2017-03-05.应变调控单层氧化锌能带结构的第一性原理研究
物理化学学报,1000-6818,2015-09-15.高指数晶面Au-Pd纳米合金粒子的稳定结构研究
物理学报,1000-3290,2014-11-05.单层二硫化钼光学性质的第一性原理计算
厦门大学学报(自然科学版),0438-0479,2014-07-28.基于粒子群算法的Pt-Pd合金纳米粒子的稳定结构研究
物理学报,1000-3290,2013-10-08.Pt-Au核-壳结构纳米粒子热稳定性的分子动力学研究
物理学报,1000-3290,2013-06-23.Au-Pd共晶纳米粒子熔化行为的分子动力学研究
物理学报,1000-3290,2012.面心立方铁纳米粒子的相变与并合行为的分子动力学研究
物理学报,1000-3290,2011.[110]Au纳米线在加温过程中结构与热稳定性的原子级模拟研究
物理学报,1000-3290,2010.ZnO原子链的结构稳定性和电子性质的第一性原理研究
物理学报,1000-3290,2010.铂纳米晶在升温过程中结构演化与熔化特征的原子级模拟研究
物理学报 ,1000-3290 ,2009.Ag原子链的结构稳定性和磁性
物理学报 ,1000-3290 ,2009.简单金属Al原子链的磁性
物理学报 ,1000-3290 ,2009.立方铂纳米粒子的形状变化与熔化特性的分子动力学研究
物理学报 ,1000-3290 ,2009.简单金属小团簇Al_n(n=2~7)的磁性
厦门大学学报(自然科学版),0438-0479,2008-11-15.含圆孔纳米薄膜在拉伸加载下变形机理的原子级模拟研究
物理学报,1000-3290,2008-11-15.W原子薄片磁性的第一原理计算
厦门大学学报(自然科学版),0438-0479,2008-09-15.纳米团簇熔化过程的分子动力学模拟
原子与分子物理学报,1000-0364,2008-08-25.晶体非线弹性变形的原子级模拟研究
物理学报,1000-3290,2008-03-15.金属纳米线应力分布特征的原子级模拟研究
物理学报,1000-3290,2008-02-15.W_n(n=3—27)原子团簇结构的第一性原理计算
物理学报,1000-3290,2008-01-15.银纳米线熔化过程的分子动力学模拟
厦门大学学报(自然科学版),0438-0479,2007-07-15.Nb二维原子薄片中的Jahn-Teller效应
物理学报,1000-3290,2007-05-15.超细钛金属线的电子性质
高等学校化学学报,0251-0790,2006-07-10.分子动力学模拟高压下铁的相变
厦门大学学报(自然科学版),0438-0479,2005-12-30.Nb原子链的结构稳定性和电子性质
物理学报,1000-3290,2005-11-12.纳米铜团簇在常温和升温过程中能量特征的分子动力学研究
物理学报,1000-3290,2005-01-12.多维驱动下“三位一体”新工科创新型人才协同聚力培养
高教学刊,2096-000X,2024-01-03.Pt-Pd合金纳米粒子在不同势能下的稳定结构分析
厦门理工学院学报,1673-4432,2016-02-28.Al单晶的结合能和晶格常数的第一性原理计算研究
乐山师范学院学报,1009-8666,2008-05-15.(C_(60))_N团簇稳定结构的遗传算法研究
原子与分子物理学报,1000-0364,2006-10-20.蒙特卡罗方法在原子间多体势拟合中的应用
数学的实践与认识,1000-0984,2006-02-20.金属的原子间多体势模型及其拟合方法
原子与分子物理学报,1000-0364,2005-11-25.纳米铜团簇扩散性质研究
原子与分子物理学报,1000-0364,2004-11-25.一种基于改进BHMC算法的Fe<sub>n</sub>Pt<sub>m</sub>合金团簇结构优化方法
CN106599408A,2017-04-26.Shape-Controlled Synthesis of Metal Nanoparticles of High Surface Energy and Their Applications in Electrocatalysis. (专著). Wiley-VCH, 2012年07月.