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原子与分子物理学报

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类镍Au51+离子电子碰撞激发特性的研究
Theoretical study on Electron Impact Excitation of Ni-like Au51+ ions

杨宁选,张吉东,范婷,王锐,曹海宾,张建军

致密气在α-SiO2（010）面吸附的第一性原理研究
First-principles calculation of adsorption for tight gas on α-SiO2(010) surface

潘意坤,郭平,罗强,赵建飞

飞秒激光脉宽对非绝热耦合分子波包运动的影响研究
Effect of femtosecond laser pulse width on wave packet motion of the nonadiabatic coupling molecule

郭玮,王怡,李月华,路兴强

Ni对Fe3Si软磁体磁性能影响的微观组织结构和电子结构研究
Study of microstructures and electronic structures for effect of Ni concentration on magnetic properties of Fe3Si soft magnets

马瑞,任蕾,黄晋,李克用,谢泉

利用相位啁啾单色中红外激光场产生高次谐波
High-order harmonic generation with single mid-infrared laser field by a phase-chirping

宋丹丹,左强,武红,杨志红,王允辉

多壳层铜纳米线结构和电子特性的第一性原理研究
First-principles study of the structural and electronic properties of multi-shell copper nanowires

王喜志,马良财

少周期XUV激光中氢分子离子单光子电离理论研究
Theoretical calculation for single-photon ionization of molecular hydrogen ion in a few-cycle XUV laser field

周胜鹏,丁大军

改性活性炭内丙酮吸附的动力学模拟
The dynamics simulation of acetone adsorption in the modified activated carbon pore

张益坤,梁晓怿,池君杰,李曰星

二氧化铈基稀磁氧化物的第一性原理研究
First-principles Study of CeO2 based diluted magnetic oxide

阳生红,陈菲,张曰理

GaCn /GaCn +/GaCn-（n=1-10）团簇磁性和极化率的理论研究
Theoretical study of clusters GaCn /GaCn +/GaCn-（n=1-10）with Magnetic property and polarizability

张陈俊,王养丽,陈朝康

X@Mg8B14（X=H, Li）团簇核壳结构与性质的密度泛函理论研究
Density functional theory study on the core-shell structure and properties of X@Mg8B14(X=H, Li) clusters

陈思博,张梅玲

10-羟基苯并喹啉激发态分子内质子转移取代基效应的理论研究
Theoretical study on substituent effects in excited state intramolecular proton transfer processes of 10-hydroxybenzo[h]quinoline

刘武,易平贵,于贤勇,李桃梅,段海潮,李洋洋

单层MoS2表面吸附Ag6团簇电子结构的第一性原理计算
First principles study on electronic properties of monolayer MoS2 with Ag6 cluster adsorbing

欧汉文,伏春平

稀土元素（Ce/Nd/Eu/Gd）与N共掺锐钛矿相TiO2的第一性原理研究
First-principle study of rare earth elements（Ce/Nd/Eu/Gd）and N co-doping anatase TiO2

彭彩云,马梅,张航,张晓旭,张丽丽,黄以能

第一性原理研究H2O分子在CaCO3(104)表面吸附
First Principles Study on the Adsorption of H2O Molecule on CaCO3(104) Surface

柴汝宽,刘月田,王俊强,辛晶,皮建,李长勇

O-羟丙基-N-烷基壳聚糖合成的理论研究
Theorical study on synthesis of O-hydroxypropyl-N-methyl chitosan

孙婷婷,黄菊,郑绵冬,祁娟,王德堂

非简谐振动和形变对ZnSe类石墨烯德拜温度热容量以及极性的影响
Influence of the anharmonic vibration and deformation on the Debye temperature heat capacity and polarity of ZnSe graphene-like

周恩民,程正富,郑瑞伦,查小婷,李召红

Ba置换对钙钛矿型氧化物CaMnO3稳定性及电子结构的影响
Effects of Ba Substitution on Stability and Electronic Structure of Perovskite CaMnO3 Oxide

张飞鹏,张光磊,秦国强,李凡生,房慧,杨新宇,张久兴

α-Fe中氦泡阻碍位错移动硬化的分子动力学研究
Molecular dynamics study of hardening induced by helium bubbles impeding edge dislocation motion in α-Fe

刘星,时靖谊,彭蕾

少周期激光脉冲附加太赫兹场对高次谐波发射的影响
Influences of circularly polarized laser pulse combined with a terahertz field on the high order harmonic generation

葛鑫磊

外压条件下TaN及Ta-Si-N结构相变的第一性原理研究
First-principles studies on phase transition of TaN and Ta-Si-N under extra pressure

谭心,侯壮壮,董轶楠,刘尧尧,刘铁棒

Na在B掺杂的空位石墨烯上吸附性能的第一性原理研究
Adsorption of Na on B-doped vacancy graphene: A first-principles study

姚利花

3-氨基-5-巯基-1，2，4-三唑与Ag（I）配位作用的密度泛函理论研究
Density Functional Theory study for the Coordination Behavior between 3-Amino-5-mercapto-1,2,4-triazole and Ag(I)

和芹,张青,赵帅,舒世立

腔场耦合的二能级原子荧光谱
Resonance Fluorescence Spectrum of Two-level Atom in Cavity

张雪华,戚辉,李林,葛向红,李梦

NaCCH自由基低能电子态的理论研究
Study on the low-lying electronic states of NaCCH radical

张海丰,李颖,郑清川,李岚,韩海生,王东方,魏桂丹

外电场下GaN的特性研究
Properties of ground state for GaN in different external electric fields

杨敏,吴永刚,徐梅,令狐荣锋

PtCu二元金属催化剂抗CO中毒性能的理论研究
Theoretical study on the anti-CO poisoning by PtCu binary metal catalyst

王清云,张贵,佟永纯,李振,于丽波

单光子纠缠态并发度的直接测量
Directly measuring the concurrence of the single-photon entangled states

章礼华,马业万,陈力

Ni掺杂II-VI族团簇的稳定性和磁性质
Stabilities and magnetic properties of II-VI group clusters doped with Ni

谢建明,陈红霞,刘卫卫,胡小艳

密度泛函理论研究Nb2Gen(n=1～4 )团簇
A density functional investigation of Nb2Gen ( n = 1～4) clusters

侯茹,郭平,赵润宁,韩聚广

单层MoS2吸附X3（X=Cu, Ag, Au）团簇电子结构的第一性原理计算
First principles study on electronic properties of monolayer MoS2 with X3（X=Cu, Ag, Au） cluster adsorbing

欧汉文,伏春平

交叉电磁场中氢原子外势阱态的有效布居
Population of hydrogen to the adiabatic outer well states in crossed fields

杨海峰,胡要花,谭勇刚

NOX在Pt及其合金表面吸附的第一性原理模拟研究
First-principles simulation of NOX adsorption on Pt and its alloys

张舟,谢光远,张远卓,徐晓强,陈影

冲击压缩下蓝宝石光学性质的晶向效应
The crystal-orientation effects of optical properties of shocked Al2O3

唐士惠,操秀霞,何林,何林

不同类型细胞穿膜肽二级结构特征研究
Comprehensive analysis of secondary structures of different types of cell-penetrating peptides

屈昂,王哲,于家峰,王吉华

CF3I分子在外电场中的物理和光谱性质研究
Study on physical and spectra properties of CF3I under external electrical fields

段逸群,刘玉柱,李静,张翔云,秦朝朝,布玛丽亚.阿布力米提

多模式原子干涉仪的相位研究
The phase evolution of Multimode atom Interferometer

何天琛

石墨烯和六方氮化硼纳米片的几何结构、电子结构、磁性及边缘特性研究
Study on the geometrical structures, electronic structures, magnetic properties and edge effects of graphene and hexagonal boron nitride nanosheets

杨明宇,张勃,张旭,周铁戈

氮原子修饰点缺陷石墨烯结构和性质的理论研究
The structure and properties of nitrogen decorated point defect in graphene: a theoretical study

董文泽,赵高峰,雷华平,曾雉

页岩气在Ⅱ型干酪根有机质中吸附的分子模拟
Molecular Simulation of Shale Gas Adsorption onto Ⅱ Kerogen Organic Matter

范德赞,杜建芬,张玲玲

InCn- （n=1-10）团簇结构和磁性的理论研究
Theoretical study on structures and magnetic properties of InCn+ （n=1-10）clusters

张陈俊,陈朝康,王养丽

NH3与CaH2反应机理的密度泛函理论研究
Theoretical study on the reaction between NH3 and CaH2

董肖

激光场和温度对氢氰酸分子准直的影响
Influences of laser field and temperature on molecular alignment of hydrogen cyanide molecule

朱晶,秦朝朝,江玉海

以间质隔离法研究CH3O分子在p-H2间质中的红外吸收光谱
Study on the infrared absorption spectra of CH3O molecules in p-H2 by matrix isolation method

尤建村,闻军,马业万

V掺杂ZnO团簇的结构和磁性质
Researches on the structural and magnetic properties of V-doped ZnO clusters

陈红霞,巢丽洁,刘成林

聚氨酯结构与径向分布的分子动力学模拟
Molecular structure and radial distribution functions for polyurethane using Molecular Dynamics Simulation

崔慧娜,黄整,陈波,白亮飞,潘敏

阿比特龙的红外光谱与前线轨道
Infrared spectra and frontier molecular orbital of abiraterone molecule

刘晓静,何伟平,黄菊

氮分子{a''^1}\Sigma _g^ (v' = 0)和{a''^1}\Sigma _g^ + (v' = 1) + {b^1}\Pi _u(v' = 0) 广义振子强度的高能电子散射研究
Generalized oscillator strengths of the {a''^1}\Sigma _g^ (v' = 0) and {a''^1}\Sigma _g^ + (v' = 1) + {b^1}\Pi _u(v' = 0) of nitrogen studied by high-energy electron scattering

冉崇阳,徐龙泉,刘亚伟,朱林繁

Doppler程序对C、N掺杂金红石型TiO2的理论研究
The theory study on rutile TiO2 doped with C and N by Doppler program

李瑞琴,李东翔,喻琴,覃信茂,闫万？B

平面星形Li6Si6团簇的结构及其储氢性能研究
The structures and hydrogen storage properties of planar Li6Si6 star-like clusters

阮,文,宋红莲,伍冬兰,罗文浪,余晓光,谢安东

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