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原子与分子物理学报

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理论研究氧原子与富勒烯C60(Ih)的相互作用
Theoretical study on the interaction between an oxygen atom and C60-Ih Cage

贾国荣,郝策,金英富,米卫红

托卡马克等离子体电子逃逸阈值实验研究
Experimental Research of the Threshold Conditions of Runaway Electron in tokamk

杨德武,竹锦霞,姚列明

Cr,Cu掺杂Ag电子结构和光学特性的第一性原理研究
First-principles study the electronic structure and optical property of Cu,Cr doped Ag

王利,王鹏,白云立

利用两束同色圆偏振激光场产生水窗区间阿秒脉冲
Generation of the water window attosecond pulses by using single-color two circularly polarized pulses

冯立强,刘航

类Be离子（Z=8-54）内壳层激发态1s2s22p退激发过程的理论研究
Decay processes of the core-excited states 1s2s22p for Be-like systems with Z=8-54

桑萃萃

水分子在Yn (n=2-8)团簇表面的分子吸附与解离吸附
Difference between molecular adsorption and dissociated adsorption of H2O on the Yn (n=2-8) clusters

姚建刚

类Li硼离子内壳层三重激发态2s2p2的结构和俄歇过程
Energy structure and Auger processes of the triply-core-excited states 2s2p2 of Li-like boron

桑萃萃,刘晓斌,王向丽

原子康普顿轮廓的解析计算
Analytic calculation of the atomic Compton profiles

马？？,焦铮

Mg、Ge、Te、Zn掺杂LiFePO4电子结构的第一性原理计算
First principles calculation on the electronic structure of Mg、Ge、Te、Zn doped LiFePO4

伏春平,孙凌涛,程正富

中性及其带电Cun(n=12-16)团簇体系的几何和电子结构的密度泛函理论研究
Density-functional investigations on the geometrical and electronic structures of the neutral and charged Cun (n = 12-16) clusters

马锋霞,扎吾热？阿斯了汉,伊力亚尔？海米提,段海明

类氦Fe24+离子的电子碰撞激发及辐射级联特性研究
Theoretical study on Radiative Cascade of Ne-like Fe24+ ion in Electron Impact Excitation

杨宁选,张建军,董晨钟

高比表面积金属有机骨架材料(PCN-61,PCN-66)储氢性能研究
Study on the hydrogen storage properties of metal organic frameworks (PCN-61, PCN-66) with high specific surface area

戴伟

铝和银在铱（111）宽范围吸附的稳定性、原子构型及电子特性研究
Stability, structure, and electronic properties of Aluminium and Silver adsorptions on Ir(111) at wide range coverage

CYH

Cl对气态亚硝酸（HONO）直接提氢反应机理的研究
Study on the direct hydrogen abstraction reaction mechanism of nitrous acid (HONO) with Cl

刘晓静

高压下YB6的电子结构与光学性质的第一性原理研究
First-principles study on the electronic structure and optical properties of YB6 under high-pressure

张丽

高压下β-BaCu2S2电子结构和光学性质的第一性原理研究
First-principle calculations of the structural properties and optical properties of β-BaCu2S2 under pressure

姚倩倩,梁凯,邢美静,李实,申洁,梁凯

直接带隙Ge耦合双量子阱中的光吸收系数
Absorption coefficient in direct-gap Ge double coupled quantum wells

段坤杰,衡丽君

水辅助下的OH自由基与CH3OOH气相反应机理的理论研究
Theoretical study on the gas phase reaction mechanism for the water-assisted reaction of OH radical with CH3OOH

李倩倩,杨靓,张为超

离子极化势对钙原子共面对称(e,2e)反应影响的数值研究
Ion polarization effect in (e, 2e) reaction process for Ca in coplanar symmetric geometry

胡晓青,王？D

三量子比特系统中单个谐振子诱导的量子关联
Quantum correlations induced by a single harmonic oscillator in three qubits

王梦真,李福林,陈中,王成志

混合团簇Cu11Fe2的的密度泛函研究
Density functional study of the mixed cluster Cu11Fe2

扎吾热？阿斯了汉,马锋霞,段海明

金属原子修饰石墨烯体系催化性能的理论研究
Theoretical Study on Catalytic Property of Metallic Atom-Decorated Graphene Sheets

唐亚楠,陈卫光,李成刚,潘立军,戴宪起

酸根离子及其水溶液对镎酰离子结构性质的影响
The influence of Ligands on the structural properties of neptunyl ion in gaseous and aqueous phases

杜磊强,殷耀鹏,武芳线,丁晓彬,董晨钟

钯催化亚烷基环丙基酮开环反应机制的理论研究
Density Functional Methods Study on the Pd-catalyzed Ring-Opening Mechanism based on

李志锋

HIV-1逆转录酶的分子对接及运动功能相关性分析
Molecular docking and motion-function correlation analysis of HIV-1 reverse transcriptase

杜文义,左柯,代田洋,梁立,刘嵬,胡建平

电场中R-NO2？？？HF (R=-CH3、-NH2、-OCH3) 氢键复合物结构及性能的理论研究
Theoretical Studies On the Structure and Properties of R-NO2？？？HF (R=-CH3、-NH2、-OCH3) in Electric Field

游敏,李永祥,任福德,原璐瑶,宋磊

DFT研究给/吸电子取代基对D-π-A型苯并噻唑衍生物光电性质及非线性光学性质的影响
Influence of Donor/Acceptor Substitution on Photoelectric Properties and Nonlinear Optical Properties of D-π-A Benzothiazole Derivatives: A DFT Study

任忠海,王冬梅,丁伟璐,严云峰

苯硫酚分子内质子转移取代基效应的理论研究
Theoretical Study On Subsituent Effects in Intramolecular Proton Transfer Processes of Thiophenols

郝艳雷,易平贵,于贤勇,汪朝旭,郑柏树,李筱芳,任志勇,陶洪文

水分子在水化蒙脱石表面脱附行为的第一性原理研究
First-principles study of water desorption on hydrated montmorillonite surface

张耀,孟英峰

缺陷对单层MoS2电子结构的影响
Effect of defects on the electronic structure of monolayer MoS2

陈晓红,伏春平

金属表面下氦泡融合与释放研究
Study of the coalescence and release of helium bubble

张宝玲

Nin(0,±)(n=1-9)团簇的密度泛函理论研究
The density functional theory study of Nin(0,±)(n=1-9) clusters clusters

温俊青,徐卫锋,刘柯阳,陈国祥,文振翼

低维螺旋磁体纳米条带中磁场驱动的磁结构演变规律
Field-driven evolution of spin texture in a low dimensional helimagnet nanostrip

唐丹,祁阳

α-Fe氦缺陷及弹性模量的第一性原理研究
First principles study of helium defect effects on the structure and elastic modulus of α-Fe

汤新政,彭蕾,时靖谊,白永安

内嵌富勒烯[M@C70] (M=Li, Na, K, Be, Mg, Ca)与[Mg(H2O)6]2+相互作用的密度泛函理论研究
DFT Studies on the Interaction of Endofullerenes [M@C70] (M=Li, Na, K, Be, Mg, Ca) with [Mg(H2O)6]2+

张坚,刘建宏,张宇鸿

VUV超短脉冲的产生及其在超快动力学中的应用
Generation of VUV ultrashort pulses and their applications in ultrafast dynamics

布玛丽亚?阿布力米提,张冰

超精细能级中133CS激发态(｜62D3/2F>)原子与理想金属表面间范德瓦尔斯作用系数C3的估算
Calculation of the Van der Waals Interaction coefficients C3 between Excited State (｜62D3/2F>)of 133CS Atoms and Perfect Surface of a Metalin Hyperfine Atomic Levels

魏奶萍,赵小侠,李莉,张彦鹏,李院院,徐可为

(CoO)n (n ≤ 6)合金团簇的结构和磁性理论研究
Structural, electronic and magnetic properties of (CoO)n (n≤6) clusters

吕瑾,张江燕,秦健萍

裸核离子与中性原子碰撞电离过程的理论研究
Theoretical Study on the Ionization Process from Neutral Atomic K shell Electron Collided by Fully Stripped Ion

王霞,马？？,蒋军,董晨钟

MgH分子低激发态的光谱和分子常数
The spectroscopic constants and molecular constants of low-lying excited states of MgH molecule

伍冬兰,谭彬,温玉锋,万慧军,谢安东

环状碲团簇Ten（n=3-12）拉曼光谱的密度泛函理论研究
DFT Study on Raman Spectra of Cyclic Tellurium Clusters Ten（n=3-12）

张坚,张宇鸿,刘建宏

光格中玻色-爱因斯坦凝聚的自旋磁子和自旋波
Spin Magneton and Spin Waves of Bose-Einstein condensates in an optical lattice

谢元栋

ZnS电子结构及电性能应力效应的研究
Study of Effects of Pressure on Electronic Structure and Electrical Properties of ZnS

李凡生,余小英,杨欢,路清梅,张飞鹏,张忻

依赖强度耦合三光子过程下运动原子最佳熵压缩态的制备
Preparation of optimal entropy squeezing states with the degeneracy three-photon optical field under the intensity dependent coupling

刘冬,梁军,陶松涛

Pt-N共掺杂锐钛矿TiO2的第一性原理研究
First-principles study on Pt-N co-doped anatase TiO2

包秀丽,陈露,杨凤,汪粒粒

基于微观结构计算晶体宏观弹性应变场
Elastic strain calculation in the macro-scale based on the crystal structure in the micro-scale

邵宇飞

立方KCaF3电子、弹性和光学性质的第一性原理研究
First principles study of electronic, elastic and optical properties of cubic KCaF3

彭敏,刘丽,赵凤艳,冯艳

振动激发对H+CH反应矢量性质的影响
The effects of the reagent vibration excitation on the dynamics properties of the reaction H+CH

朱子亮

Sin（n≤30）团簇光谱和电子性质的密度泛函理论研究
The study of optical and electronic properties of Sin（n≤30）Clusters with the density functional theory

胡芸莎,刘朝霞,楚合营

高离化态离子及其光电离过程基本特征的理论研究
Theoretical investigations on the fundamental properties and photoionization processes of highly charged ions

刘晓斌,师应龙,邢永忠,路飞平,王云荣

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