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原子与分子物理学报

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(Mg(BH4)2)n团簇结构与性质的密度泛函理论研究
Study on the Structure and Properties of Mg(BH4) 2) n Clusters by Density Functional Theory

范嘉佳,张梅玲,陈玉红

缺陷对钠在石墨烯上吸附性能的影响
Effect of detect on the adsorption of Na on graphene

姚利花

Cu含量对Ni55Fe18Ga27合金结构和磁性的影响
Influences of Cu content on the structure and magnetism of Ni55Fe18Ga27 alloy

刘红艳,李宏

利用蝴蝶型纳米结构下的极化门方案输出单个阿秒脉冲
Generation of single attosecond pulse by using polarization gating scheme in bowtie-shaped nanostructure

冯立强,刘航

利用啁啾激光调制分子谐波信号
Signal modulations of molecular harmonic generation by using chirped pulse

冯立强,刘航,李义

二维激子极化激元凝聚中涡旋叠加态稳态及动力学特性研究
Stability and dynamics study of vortex superposed states in two-dimensional exciton-polariton condensates

陈海军,任元,王华,汤国志,刘通

第一性原理计算绝缘体-金属转变临界掺杂浓度：Co重掺杂Si体系
First-Principles Calculations of the Insulator-Metal Transition Critical Doped Concentration: the Case of Co Hyperdoped Si System

薛晓晚,杨影影,秦圆,吴爱民,王旭东,黄昊,姚曼

基于张量网络算法的自旋梯子系统的弦序参量的研究
String order parameters of tensor network algorithm for quantum spin ladder systems

李生好,雷国平

相变及空位缺陷对AlN在高压下光学性质的影响
Influence of phase transformation and vacancy defects on optical properties of AlN under high pressure

王磊,李恬静,操秀霞,何林

CN+离子电子结构和跃迁性质的理论研究
Theoretical study on the electronic structure and transition properties of CN+ ion

徐建刚,况昊南,窦戈,崔洁,张云光

Eu原子4f76p3/26d自电离过程的动力学特性
Dynamic properties of Eu 4f76p3/26d autoionizing states

徐亚伟,沈礼,戴长建

考虑非傅立叶效应的固液相变分子动力学模拟
Molecular dynamics simulation of solid-liquid phase change considering non-Fourier effect

关阳,李凌,牛泽伟

不同压强下BiI3的电子结构和光学性质
Pressure Effect on Electronic and Optical Properties of BiI3: First-principles Calculations

申陈海,王广涛

苯酚-水团簇C6H5OH(H2O)n（n=1-6）结构与电子性质的密度泛函理论研究
Density Functional Theory Study of the Structural and Electronic Characteristics of C6H5OH(H2O)n (n=1-6) Clusters

李晓明,张来斌,郑萌萌,周留柱,孔祥和

密度泛函理论研究有机太阳能电池界面的激子分离及电荷转移速率：DR3TBDT/PC60BM 体系
Density Functional Theory Study on the Exciton Separation and the Rate Constant of the Charge Transfer at DR3TBDT:PC60BM Interface in Organic Solar Cell

王冬梅,田军,郑茹,柴？？

Mn掺杂ZnO纳米线磁性质的第一性原理研究
Magnetic properties of Mn-doped ZnO nanowires studied by first-principles calculation

谢建明,王月影,陈红霞

外电场作用下CF3I分子结构特性及性质
Structure and Properties of CF3I Molecule under the Action of External Electric Fields

李亚莎,刘国成,刘志鹏,谢云龙,徐程

激光诱导Cu等离子体特性研究
An investigation on the laser-induced Cu plasma characteristics

傅院霞,王莉,马龙颍,徐丽,屈苏平

双色激光脉冲相位差对晶体发射高次谐波的影响
Phase difference effect on high-order harmonic generation of crystals driven by two-color laser pulses

姚云鹏,管仲,李小勇,周效信

C-Cu共掺杂ZnO的p型导电性研究
Theoretical study on p-type conductivity of C-Cu co-doped ZnO

丁罗城,符斯列,王春安,李俊贤,鲍佳怡,秦盈星

Al (1 1 1) /Al3Li (1 1 1)的界面性质
Interface properties of Al (1 1 1) /Al3Li (1 1 1)

孔德斌,潘荣凯,尹登峰

旋转受限相互作用玻色系统的相变温度及基态粒子占据率
Transition temperature and ground state fraction of rotating trapped interacting Bose system

李玉山,刘红艳,王磊

铁磁性高锰硅化物Mn4Si7电子特性的第一性原理计算
First principles calculation of electronic properties of ferromagnetic high manganese silicide Mn4Si7

周尧,陈茜,马新宇

第一性原理研究[112]硅锗异质结纳米线的电子结构与光学性质
First-principles study on the electronic structure and optical properties of [112] Si/Ge heterostructure nanowires

赵佳佳,顾芳,李敏,张加宏

热激励下碳纳米管与水混合体系传质传热的分子动力学模拟
Using Molecular Dynamics to Simulate Mass Transfer and Heat Transfer in the Carbon Nano-tube and Water System under Thermal Excitation

唐元政,刘增,何燕,蒋英男

过渡金属原子掺杂对单层MoS2磁性的影响
Effects of transition metal doping on magnetic properties of monolayer MoS2

牛兴平,窦立璇

利用平均场法计算里德堡原子的偶极阻塞效应
Calculation of Rydberg dipole blockade by mean-field method

毛如圣,张波,刘子龙,杨波

CH4、H2O在CaCO3（010）表面吸附的第一性原理研究
First principles calculation of adsorption for methane and water on CaCO3 (010) surface

秦娟,郭平,赵建飞,罗强

过渡金属Hf32-团簇的双重芳香性（σ与π）的理论研究
The theoretical study on the two-fold aromaticity of all-metallic clusters Hf32-

徐小俊,刘勇,池贤兴

绝缘油在水和酸共同作用下的分子动力学模拟
Molecular Dynamics Simulation of Insulating Oil Under the Interaction of Water and Acid

张涛,肖霞,李亚莎,钟婷婷,李林多,杨文雁

退火温度对Cr掺杂ZnO薄膜的微结构与机械性能的影响研究
Study on the influence of annealing temperature on mechanical property and microstructure of Cr doped ZnO films

方新,方新

用新公式精确研究N2分子部分电子态的离解能
Accurate studies on the dissociation energies for some electronic states of N2 molecule using new formula

舒纯军,何成林,廖红艳,姜友嫦,孙卫国

CuCl催化苯腙和丙炔酸甲酯Michael加成反应的机理研究
Investigation on the Mechanism for Michael Addition Rreaction of Phenylhydrazone with Methyl Propiolate Catalyzed by CuCl

陈晓,刘柳斜,王海峰,郑妍,李来才

水在不均匀纳米通道内自扩散性质的分子动力学研究
Molecular dynamics simulations on self-diffusion properties of water inside the uneven nanochannels

张凯,王峰会,赵翔

生长温度对In0.5Ga0.5As/GaAs量子点尺寸的影响
Effect of Growth Temperature on Size of In0.5Ga0.5As/GaAs Quantum Dots

马明明,杨晓珊,郭祥,王一,汤佳伟,张之桓,徐筱晓,丁召

NO在NixAgy (x + y= 13)团簇表面吸附分解的第一性原理研究
First-principles study on the adsorption and desorption of NO on the surface of NixAgy (x + y = 13) clusters

张远卓,宋述鹏,贾娜娜,吴腾,吴润

双氮协同钴掺杂锐钛矿相二氧化钛电子结构的第一性原理研究
Tailoring the electronic structure of anatase TiO2 by double N with Co codoping from density function theory calculations

李宗宝,王霞,邢晓波

大尺寸核/层Co-Pd合金团簇稳定结构研究
Core-shell structures of large scale Co-Pd alloy clusters

吴夏,李小凡,张少勇,刘涛,徐义庆

Inverse-Heusler合金Ti2NiAl/GaAs隧道异质结的自旋极化和电磁特性
The spin polarization and electromagnetic properties on Inverse-Heusler alloy Ti2NiAl/GaAs tunnel heterojunction

杨秀德,杨璐,杨昆,黄海深,周婷艳,李平,吴波

NO在金属Ben（n=2-12）团簇表面的平行吸附
Parallel adsorption for NO on the surfaces of Ben (n=1-12) clusters

李淑萍,孟江,王继刚

氮掺杂的石墨烯作为钠离子电池负极材料的第一性原理研究
Nitrogen-doped graphene as anode materials for sodium ion batteries: a first-principles study

姚利花

缩酮席夫碱类阴离子识别的量子化学研究
Quantum Chemistry Study on Recognition of Ketal Schiff Base Anions

梁秋群,刘峥,梁楚欣,魏席,张淑芬

溶胶-凝胶法制备NixZn1-xS薄膜的磁性分析
Magnetic analysis of NixZn1-xS films prepared by sol-gel method

薛红艳

位阻效应对受阻酚杂化体系阻尼机理的影响
The influence of steric effect on the damping mechanism of hindered phenol based hybrid systems

胡乔曼,徐康茗

BeF+离子电子态的光谱常数研究
Study on spectroscopic properites of electronic states of BeF+ Radical

张如旭,孙金峰

低压氢等离子体发光光谱
Low-pressure hydrogen plasma emission spectrum

周广旭,张楚楚,徐雯峤,董开拓,朱海丰,刘鹏

CsSinu(n=2-12;u=±1)团簇结构与电子性质的密度泛函研究
Density functional study on the structures, and electronic properties of CsSinu(n=2-12;u=±1) clusters

哈申图雅,张帅,高振海,李根全,罗长更

苯并三氮唑对变压器绕组硫腐蚀抑制机理的分子模拟研究
Research on the Mechanism of Inhibition of Sulfur corrosion on Transformer Winding by Benzotriazole based on Molecular Simulation

李亚莎,刘志鹏,谢云龙,黄太焕,王成江

C掺杂AlN的电子结构和光学性质的第一性原理研究
First-principles study on the electronic structure and optical properties of C-doped AlN

王腊节,聂招秀

M- (Sm, Pr, Ga) 掺杂TiO2带隙及电子结构的第一原理研究
Band gap and electronic properties of M- (Sm, Pr, Ga) doped TiO2 from first principles

房玉真,孔祥晋,刘军海,崔守鑫,王东亭

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