原子与分子物理学报第36卷，第1～6期目次

·原子、分子结构与光谱·

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 王冬梅，田 军，郑 茹，等 1(1)

BeF+离子电子态的光谱常数研究 张如旭，孙金峰 1(11)

绝缘油在水和酸共同作用下的分子动力学模拟 张 涛，肖 霞，李亚莎, 等 1(17)

位阻效应对受阻酚杂化体系阻尼机理的影响 胡乔曼，徐康茗 1(23)

用新公式精确研究N2分子部分电子态的离解能 舒纯军，何成林，廖红艳，等 1(29)

CuCl催化苯腙和丙炔酸甲酯Michael加成反应的机理研究 陈 晓，刘柳斜，王海峰，等 1(33)

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 李亚莎，刘志鹏，谢云龙，等 1(38)

四氯化碳分子紫外多光子解离动力学的实验研究 汪小丽, 姚关心, 杨新艳, 等 2(173)

CN+离子电子结构和跃迁性质的理论研究 徐建刚, 况昊南, 窦 戈, 等 2(177)

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 李晓明, 张来斌, 郑萌萌, 等 2(184)

钴络合物催化甲醇羰基化制甲酸甲酯反应的理论研究 成莉燕, 张建辉, 燕鹏华, 等 2(193)

缩酮席夫碱类阴离子识别的量子化学研究 梁秋群，刘 峥，梁楚欣, 等 2(199)

外电场作用下CF3I分子结构特性及性质 李亚莎，刘国成，刘志鹏，等 2(207)

氧化石墨烯与淀粉样短肽相互作用的理论研究 谢罗刚 2(215)

Eu原子4f76p3/26d自电离过程的动力学特性 徐亚伟, 沈 礼, 戴长建 2(222)

α-、β-环糊精对加巴喷丁的包合作用及其稳定性的理论研究 杨理想，李代禧，栾翰森, 等 3(361)

分子动力学模拟研究方解石表面油膜脱附机理 辛 晶 3(373)

Si-CNT循环催化N2O与CO反应的理论研究 佟永纯, 王清云, 闫盆吉, 等 3(380)

铜苯配合物结构与性质的理论研究 刘 婧, 冷艳丽, 王环江, 等 3(385)

含能双环HMX衍生物分子设计的密度泛函研究 赵国政，范建敏，杨东芳, 等 3(391)

4-羟氨基-α-吡喃酮甲酰胺类似物的3D-QSAR及分子对接研究 仝建波，秦尚尚，雷 珊，等 3(397)

icMRCI+Q理论研究Cl2+离子X2Πg和A2Πu态的光谱性质 邢 伟, 孙金锋 3(406)

外电场下交联聚乙烯电介质材料分子结构变化及其电老化微观机理研究 李亚莎，花 旭，代亚平，等 3(413)

3-氨基-5-巯基-1，2，4-三唑与Hg(Ⅱ)配位作用的密度泛函理论研究 和 芹, 王 磊, 舒世立 3(421)

NH3与BeH2反应机理的密度泛函理论研究 董 肖 4(533)

线型离子阱中空间电荷效应的理论分析 邵辉丽, 潘志兵, 王顺治, 等 4(538)

基于Topomer CoMFA方法对芳基硫代吲哚衍生物的分子建模与设计 仝建波，吴鲁阳，曹 旭, 等 4(541)

CH4/H2O/CO2在β-SiO2(100)面吸附的第一性原理研究 赵建飞，汪周华，郭 平, 等 4(546)

溶剂化效应对阴离子型天冬氨酸在HA (110)表面吸附行为影响的密度泛函理论研究 王 群, 孙玉希, 赵 洪, 等 4(554)

硼、氮取代二聚苯中碳原子导致层间相互作用本质变化研究 余兴红, 陈 颖, 郑小玉，等 4(561)

二维Ti2CO2单层吸附H2S分子的第一性原理研究 王怡然, 王丽芳, 袁东玉, 等 4(568)

基于密度泛函理论的DBDS与DBS对铜绕组腐蚀性能对比研究 李亚莎, 刘志鹏, 王成江，等 4(574)

共轭高分子中激子演化过程的非绝热动力学研究 邱 宇 5(717)

外电场下c-C4F8和C3F7CN分子福井函数与电负性研究 李亚莎, 周 筱, 谢云龙, 等 5(722)

密度泛函理论研究吲哚并咔唑同分异构体结构，芳香性和光谱性质 郭雅晶，周瑶瑶，李秀燕, 等 5(731)

离子液体中聚氧化乙烯(PEO)相变过程中的氢键效应 赵新军, 李 循 5(739)

硫原子在镍基合金825(001)面吸附的第一性原理研究 范 舟，黄泰愚，黄 晋, 等 5(747)

HIV-1整合酶抑制剂的3D-QSAR研究 仝建波, 曹 旭 6(889)

N掺杂对α-石墨炔表面吸附H2O,H,O和OH的电子性质和磁性的影响 李慧婷，马亚强，戴宪起 6(894)

硝酸羟胺-(H2O)n复合物氢键相互作用的密度泛函研究 刘建国, 杜文革, 邱从礼, 等 6(901)

基于密度泛函理论的盐酸罂粟碱太赫兹振动光谱计算与分析 逯美红，雷海英，黄振芬，等 6(908)

硫酸氢酯类药剂浮选铜的量子化学研究 慕红梅, 马海涛, 成莉燕, 等 6(917)

WO3(001)表面活性氧物种的理论研究 金 华 6(921)

2-(2-羟基苯亚甲基)胺基-3-氰基吡啶的结构和光谱性质 孟德素，卢金凤，武利顺，等 6(927)

密度泛函理论研究奈韦拉平结构，芳香性和电荷性质 郭雅晶，薛乃涛，李秀燕 6(935)

NH3在Ir(211)和Ir(221)表面吸附的第一性原理计算 肖香珍, 杨 理 6(941)

·团簇与纳米结构·

过渡金属Hf32-团簇的双重芳香性(σ与π)的理论研究 徐小俊, 刘 勇, 池贤兴, 等 1(44)

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 马媛媛, 方 新 1(48)

(Mg(BH4)2)n团簇结构与性质的密度泛函理论研究 范嘉佳, 张梅玲, 陈玉红 1(55)

CsSinu(n=2-12;u=±1)团簇结构与电子性质的密度泛函研究 哈申图雅 ，张 帅 ，高振海, 等 1(61)

缺陷对钠在石墨烯上吸附性能的影响 姚利花 1(68)

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 唐元政, 刘 增, 何 燕, 等 2(229)

大尺寸核/层Co-Pd合金团簇稳定结构研究 吴 夏，李小凡，张少勇，等 2(233)

NO在金属Ben(n=2-12)团簇表面的平行吸附 李淑萍, 孟 江, 王继刚 2(240)

Mn掺杂ZnO纳米线磁性质的第一性原理研究 谢建明，王月影，陈红霞 2(246)

NO在NixAgy(x+y= 13)团簇表面吸附分解的第一性原理研究 张远卓，宋述鹏，贾娜娜, 等 2(251)

NO与AunMg-1、Aun-1(n=1-8)的相互作用的密度泛函理论研究 王必利，何曼丽，王 黎 3(425)

C掺杂ZnO纳米线的磁性研究 陈红霞 3(432)

B掺杂的石墨烯作为钠离子电池负极材料的研究 姚利花，甄海龙 3(437)

锂改性点缺陷石墨烯储氢性能的第一性原理研究 胡明明, 赵高峰 3(443)

退火温度对纳米氧化铜湿敏性能的影响 邬春秀, 刘冬梅, 崔玉亭，等 4(581)

缺陷碳纳米管限域金属Ti原子的理论研究 王清云，佟永纯，闫盆吉，等 4(588)

内嵌镧原子的磁性硅纳米线的第一性原理研究 陈朝华，翟晓霞，王广亮, 等 4(594)

NiCoP/rGO复合材料的合成及其性能研究 刘淑玲，陈媛儒，刘瑛瑛 5(754)

氧掺杂对钠在石墨烯上吸附性能的影响 张占东，姚利花 5(761)

第一性原理研究Be-S共掺杂AlN纳米片的电子结构和光学性质 屈艺谱，刘玉怀，王 芳, 等 5(766)

中空结构Pt纳米粒子热稳定性和形变的分子动力学研究 李榜全，卢玉和，陈爱军, 等 5(771)

氰基和氧改性g-C3N4吸附氧气的第一性原理研究 董 婷，韩兴华，陈 芳, 等 5(777)

稀释晶场对spin-1和spin-1/2混合自旋纳米管中Blume-Capel模型磁化强度的研究 李晓杰, 王渺渺, 唐顺磊, 等 5(781)

表面修饰对硅锗合金纳米线的内部键长分布及能带影响的机理研究 徐祥福，雷露军，李天乐，等 6(946)

低温退火形成团簇CdSe棒状结构的实验分析 黄兆岭，白忠臣，商 业, 等 6(953)

电场调控双层石墨烯纳米带的电子结构和光学性质 解 忧, 张卫涛, 曹 松, 等 6(959)

TiO2掺杂粒度对纤维素强度和热稳定性影响的分子模拟研究 王成江，刘玉斌，梅侣松，等 6(969)

·等离子体及原子分子碰撞过程·

低压氢等离子体发光光谱 周广旭，张楚楚，徐雯峤，等 1(73)

原子核对光电离截面的影响 刘晓斌，师应龙，邢永忠，等 2(258)

激光诱导Cu等离子体特性研究 傅院霞，王 莉，马龙颍，等 2(263)

高振动激发态DBr(X1Σ+，v″=8、7)与D2，Ar间的碰撞振动能量转移 皇环环，刘 静，王 倩，等 3(452)

与HBr(Χ1Σ+v″=1,J″=12)碰撞的CO2(0000)转动态分布 汪元坤，刘 静，李梦晓，等 4(601)

用于NPA标定系统的高频离子源研制 万 林，付宏涛，袁志凌，等 5(789)

含氢氦锆膜的中子反射及弹性反冲探测表征 夏 婷，杨朝文，任建坤，等 6(976)

·极端条件下的原子分子物理·

利用蝴蝶型纳米结构下的极化门方案输出单个阿秒脉冲 冯立强, 刘 航 1(82)

里德里原子偶极阻塞效应的平均场的研究 毛如圣，张 波，刘子龙，等 1(87)

利用啁啾激光调制分子谐波信号 冯立强, 刘 航, 李 义 2(268)

双色激光脉冲相位差对晶体发射高次谐波的影响 姚云鹏, 管 仲, 李小勇，等 2(273)

相变及空位缺陷对AlN在高压下光学性质的影响 王 磊，李恬静，操秀霞，等 2(279)

不同压强下BiI3的电子结构和光学性质 申陈海, 王广涛 2(283)

交叉型纳米结构下气体位置对阿秒脉冲的影响 刘 航, 冯立强 3(459)

钇铝石榴石在高压下的光学性质第一性原理研究 李恬静，王 磊，操秀霞，等 3(464)

利用汤姆逊离子谱仪测量超短超强激光质子能谱 牟洪臣，王光昶，梁 栋，等 3(468)

高压下不同结构的Zr3N4的弹性性质的第一性原理计算 吉扬琪，苑晓丽，万 鹏 4(608)

土壤中铜元素的激光诱导击穿光谱测量分析 王 莉，傅院霞，徐 丽，等 4(616)

电四极矩对高次谐波产生的贡献 陈加幸，乔豪学 5(794)

等腰直角三角形腔中的负离子光剥离研究 李洋阳, 孙世艳, 赵海军 5(799)

应力效应对tP10-FeB4的电子结构与光学性质的影响 董明慧，王学文，苑光明，等 5(805)

CrI3高压相变及其光学性质理论研究 张丽琴, 袁五届, 张金峰, 等 5(811)

超临界CO2在岩石孔隙内流动状态的分子模拟 高 腾，赵伶玲，李偲宇 6(982)

C2H2@C60在飞秒激光作用下的分子动力学模拟 刘丹丹，郭 鹏，丁星星，等 6(988)

离子检测仪器中新型直流—射频聚焦电场电极结构性能研究 王玉杰，董可秀，沈成银, 等 6(995)

·量子光学与量子信息·

基于张量网络算法的自旋梯子系统的弦序参量的研究 李生好, 雷国平 1(93)

生长温度对In0.5Ga0.5As/GaAs量子点尺寸的影响 马明明, 杨晓珊, 郭 祥, 等 1(103)

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 陈海军, 任 元, 王 华, 等 2(290)

利用累积量理论量化双模压缩贝尔态的非高斯特性 向少华，赵宇靖 3(472)

计及声子辅助跃迁的单量子点中的非线性法拉第偏转 佘彦超，张蔚曦，李 勇，等 4(621)

用于光催化领域的TiO2与一维光量子阱复合结构的设计与优化 乔立青，李若楠，边慧敏 4(629)

双光子J-C模型实现非定域双原子系统量子特性的远程控制 郭耀武, 高德恒, 韩 锴, 等 5(818)

基于多体量子比特类W态非广延熵纠缠平方的多配性不等式 苑光明，董明慧，王学文, 等 6(999)

·原子分子物理交叉学科·

M- (Sm, Pr, Ga)掺杂TiO2带隙及电子结构的第一原理研究 房玉真, 孔祥晋, 刘军海，等 1(109)

C掺杂AlN的电子结构和光学性质的第一性原理研究 王腊节，聂招秀 1(116)

Mg-Al合金熔体中固液界面结构的分子动力学研究 熊 朝，李 克，周耐根 1(123)

水在不均匀纳米通道内自扩散性质的分子动力学研究 张 凯, 王峰会, 赵 翔 1(129)

溶胶-凝胶法制备NixZn1-xS薄膜的磁性分析 薛红艳 1(134)

Cu含量对Ni55Fe18Ga27合金结构和磁性的影响 刘红艳, 李 宏 1(138)

非金属元素掺杂锐钛矿TiO2(101)表面对提升NH3光学气敏传感特性的影响 周清斌，冯 庆，周 康，等 1(142)

镧系元素掺杂TiO2的电子和光学特性的第一性原理计算 陈 岩，宋有涛，吴 琼 1(151)

过渡金属原子掺杂对单层MoS2磁性的影响 牛兴平, 窦立璇 1(160)

CH4、H2O在CaCO3(010) 表面吸附的第一性原理研究 秦 娟, 郭 平, 赵建飞，等 1(165)

铁磁性高锰硅化物Mn4Si7电子特性的第一性原理计算 陈 茜, 周 尧, 马新宇 2(298)

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 李宗宝，王 霞，邢晓波 2(305)

考虑非傅立叶效应的固液相变分子动力学模拟 关 阳，李 凌，牛泽伟 2(312)

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 姚利花 2(319)

C-Cu共掺杂ZnO的p型导电性研究 丁罗城，符斯列，王春安 2(325)

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 李玉山，刘红艳，王 磊 2(331)

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 赵佳佳，顾 芳, 李 敏，等 2(335)

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 薛晓晚, 杨影影, 秦 圆, 等 2(342)

Inverse-Heusler合金Ti2NiAl/GaAs隧道异质结的自旋极化和电磁特性 杨秀德，杨 璐，杨 昆, 等 2(349)

Al (1 1 1) /Al3Li (1 1 1)的界面性质 孔德斌，潘荣凯，尹登峰 2(357)

活性炭超级电容器电极材料放电过程非线性特征研究 杨保亮, 杨文耀, 杨亚杰 3(479)

磁控溅镀法制备Al掺杂ZnO薄膜的特性分析 孙彦清, 娄本浊, 黄朝军 3(485)

Ti3(Ge1-xSix)C2固溶体力学和热力学性能的第一性原理研究 李亚盟, 金文媛, 焦照勇 3(491)

铟钇金属间化合物力学性能的第一性原理计算 何亚丽，王君龙，刘秀茹, 等 3(498)

六角氮化硼(h-BN)对单层硒化铟(InSe)的调制效应及这一新结构的电子性质 谢子锋，张智慧，李 赫, 等 3(505)

第一性原理研究Ni3Al1-xVx(x=0-0.4)的力学和热力学性质 李 强，王海波，王振玲，等 3(511)

一元溶剂体系β-HMX球形化结晶形貌的分子动力学模拟 陈 芳, 周 涛 3(517)

Na、 Be、 Mg掺杂单层MoS2的第一性原理研究 伏春平, 黄 浩, 孙凌涛 3(522)

稀释晶场对纳米管上Blume-Capel模型磁化性质的研究 李晓杰, 王渺渺, 陈文龙 3(527)

压强对Zr67Ni33非晶合金结构和动力学性能的影响 高爱同，岳星星，潘诗琰, 等 4(635)

单层金属卤化物CoX2(X=Cl、Br、I)可调能隙和磁性研究 陈红霞 4(644)

Ti, Nb, Al及其二元合金状态方程的第一原理计算及其应用 程 超，马云莉，曹超铭，等 4(649)

外电场作用下β-方石英的第一性原理研究 李会然, 王晓方, 冯世全, 等 4(656)

岩盐结构SrC(111)表面和(111)界面的d0半金属性 韩红培, 冯团辉, 张春丽, 等 4(661)

Sn掺杂对In2O3热电性能的影响 胡 阳，叶灵云，闫玉丽 4(668)

孔洞缺陷对B炸药性能影响的理论计算 苗 爽，王 涛，王玉玲 4(675)

W掺杂ZnO电子结构与光学性质第一性原理计算 方文玉, 卫荣华，王晓雯, 等 4(682)

含有缺陷3C-SiC陶瓷拉伸性能的分子动力学模拟 马小强，徐喻琼，苏华山，等 4(688)

N-Mo-W共掺杂金红石相TiO2的第一性原理研究 方 祥，谢 泉 4(696)

Al3X(X=Zr、Ti、Ce、Er)化合物的第一性原理研究 钟明君，梁 爽，黄福祥，等 4(702)

Fe,Co,Ni掺杂石墨烯表面吸附C2H4的第一性原理研究 宋述鹏，贾娜娜，龚铁夫，等 4(710)

基于机器视觉的量子点STM形貌图像识别研究 唐泽恬，杨 晨，汤佳伟, 等 5(824)

δ-Pu空位缺陷的密度泛函理论计算 李大伟, 高云亮, 董三强，等 5(831)

W-Cu共掺杂ZnO电子结构和光学性质 方文玉, 王晓雯, 高 深 5(837)

氢原子对非对称Σ5晶界α-铁力学性能影响的模拟研究 许天旱，赵典典，宋海洋 5(843)

Al掺杂对Ca2Co2O5结构、电子性质与磁性质的影响研究 张飞鹏，张光磊，秦国强, 等 5(849)

零砷压下Ga液滴在AlGaAs表面扩散行为的研究 王 一，魏节敏，郭 祥, 等 5(856)

Mg-F受主-施主共掺SnO2的第一性原理研究 何海英，张召君，陈雅丽, 等 5(861)

铁电层厚度对(BiCoO3)n/(La2/3Sr1/3MnO3)1超晶格磁电性质的影响张 威，张 铭，郭根材，等 5(866)

铀氢化反应过程中氢扩散行为的第一性原理研究 宾 韧，王 鑫，敖冰云，等 5(873)

Nd、N掺杂ZnO的电子结构和光学性质的第一性原理研究 刘丹枫，赵 璨，刘桂安, 等 5(881)

氧化锌电阻阀片中ZnO(002)/β-Bi2O3(210)界面结构的第一性原理研究 李亚莎，黄太焕，谢云龙，等 6(1003)

第一性原理计算M2C (M=V, Nb, Ta) 的结构、弹性和热力学性质 罗 燕，刘 科，雷金桥，等 6(1010)

Mg2+掺杂锰酸锂的第一性原理研究 王云婷, 梁兴华, 吴秋满，等 6(1019)

Co、Ni和Ga合金化对DO19-Ti3Al弹性性能影响的第一性原理研究 张超彦, 张丽霞, 侯 华 6(1025)

La掺杂3C-SiC电子结构和光学性质的第一性原理研究 邹 江, 周婷艳, 熊中刚, 等 6(1031)

GGA+U方法研究不同浓度镧(La)与氮(N)掺杂纤锌矿ZnO的光学性质 刘桂安，王少霞，赵旭才, 等 6(1037)

氧空位对ZnO基(110)二维膜材料电子结构的影响研究 李凡生，余小英，房 慧, 等 6(1045)

反Heusler合金Ti2Ru1-xFexSn半金属磁性的第一性原理研究 陈 英，王 斌，陈少波, 等 6(1052)

AlxIn1-xAs电子结构和光学性质的第一性原理研究张振东, 王 一, 黄延彬，等 6(1057)

本征空位缺陷对ZnO: Mn体系电子特性及磁性的影响 李俊贤，符斯列，王春安，等 6(1064)

第一性原理研究half-Heusler合金CoVTe和FeVTe半金属性及磁性的稳定性 姚仲瑜，曾 腾，朱暑波, 等 6(1071)

(卷终)

JOURNALOFATOMICANDMOLECULARPHYSICS

Vol.36,No.1～6

CONTENTS

·AtomicandMolecularStructureandSpectroscopy·

Density functional theory study on the exciton separation and the rate constant of the charge transfer at DR3TBDT: PC60BM

interface in organic solar cellWANGDong-Mei,TIANJun，ZHENGRu,etal1(1)

Study on spectroscopic properties of electronic states of BeF+radicalZHANGRu-Xu,SUNJin-Feng1(11)

Molecular dynamics simulation of insulating oil under the interaction of water and acidZHANGTao,XIAOXia,LIYa-Sha,etal1(17)

The influence of steric effect on the damping mechanism of hindered phenol based hybrid systemsHUQiao-Man,XUKang-Ming1(23)

Accurate studies on the dissociation energies for some electronic states of N2molecule using new formulaSHUChun-Jun，HECheng-Lin，LIAOHong-Yan，etal1(29)

Investigation on themechanism for michael addition reaction of phenylhydrazone with methyl propiolate catalyzed by CuCl

CHENXiao,LIULiu-Xie,WANGHai-Feng,etal1(33)

Research on themechanism of inhibition of sulfur corrosion on transformer winding by benzotriazole based on molecular

simulationLIYa-Sha,LIUZhi-Peng,XIEYun-Long,etal1(38)

An experimental investigation on ultraviolet multiphoton dissociation dynamics of carbon tetrachlorideWANGXiao-Li,YAOGuan-Xin,YANGXin-Yan,etal2(173)

Theoretical study on the electronic structure and transition properties of CN+ionXUJian-Gang,KUANGHao-Nan,DOUGe,etal2(177)

Density functional theory study of the structural and electronic characteristics of C6H5OH(H2O)n(n=1-6) clusters

LIXiao-Ming,ZHANGLai-Bin,ZHENGMeng-Meng,etal2(184)

Kinetic study for the reaction of carbonylation of methanol to methyl formate catalyzed by Co(II)-complexCHENGLi-Yan,ZHANGJian-Hui,YANPeng-Hua,etal2(193)

Quantum chemistry study on recognition of Ketal Schiff base anionsLIANGQiu-Qun,LIUZheng.LIANGChu-Xin,etal2(199)

Structure and properties of CF3I molecule under the action of external electric fieldsLIYa-Sha,LIUGuo-Cheng,LIUZhi-Peng,etal2(207)

Theoretical study of the interaction between graphene oxide and amyloid peptideXIELuo-Gang2(215)

Dynamic properties of Eu 4f76p3/26d autoionizing statesXUYa-Wei,SHENLi,DAIChang-Jian2(222)

Theoretical research on the stabilization of gabapentin by inclusion ofα- andβ-cyclodextrinYANGLi-Xiang,LIDai-Xi,LUANHan-Sen,etal3(361)

Theoretical study of sulfate ions on oil detachment from calcite surfaceXINJing3(373)

Theoretical investigation for the reaction of N2O and CO catalyzed by Si-CNTTONGYong-Chun，WANGQing-Yun，YANPen-Ji,etal3(380)

Theoretical study on the structure and property of copper-benzene complexesLIUJing,LENGYan-Li,WANGHuan-Jiang,etal3(385)

Molecular design of energetic bicyclo-HMX derivatives: Insights from density functional theoryZHAOGuo-Zheng,FANJian-Min,YANGDong-Fang,etal3(391)

3D-QSAR and molecular docking of 4-hydroxyamino α-pyranone carboxamide analoguesTONGJian-Bo,QINShang-Shang,LEIShan,etal3(397)

icMRCI+Q study on spectroscopic properties of the X2Πgand A2Πustates of the Cl2+cationXINGWei,SUNJin-Feng3(406)

Study on molecular structure change and micro-mechanism of electrical aging of XLPE dielectric materials under external

electric fieldsLIYa-Sha,HUAXu,DAIYa-Ping,etal3(413)

Density functional theory study for the coordination behavior between 3-amino-5-mercapto-1,2,4-triazole

and Hg(Ⅱ)HEQin,WANGLei,SHUShi-Li3(421)

Theoretical study on the reaction between NH3and BeH2DONGXiao4(533)

Theoretical analysis of the space charge effect in linear ion trapSHAOHui-Li,PANZhi-Bing,WANGShun-Zhi,etal4(538)

Molecular modeling and design of arylthiothioindole derivatives based on Topomer CoMFATONGJian-Bo，WULu-Yang,CAOXu,etal4(541)

First-principles study of CH4/H2O/CO2adsorption onβ-SiO2(100) surfaceZHAOJian-Fei,WANGZhou-Hua,GUOPing,etal4(546)

Solvent effect on the adsorption behavior of anionic aspartic acid on the HA (110) surface by density functional theoryWANGQun,SUNYu-Xi,ZHAOHong,etal4(554)

The nature of interlayer interaction of the benzene dimers and their carbons substituted by boron and nitrogen atoms

YUXing-Hong,CHENYing,ZHENGXiao-Yu,etal4(561)

Adsorption of molecular H2S on monolayer Ti2CO2：a first-principles studyWANGYi-Ran,WANGLi-Fang,YUANDong-Yu,etal4(568)

Comparativeresearch of corrosion behavior between DBDS and DBS on copper windings based on density functional

theoryLIYa-Sha,LIUZhi-Peng,WANGCheng-Jiang,etal4(574)

Nonadiabatic dynamics study upon exciton relaxation process in a conjugated polymer chainQIUYu5(717)

Studies on the Fukui functions and electronegativities of c-C4F8and C3F7CN under the external electric fieldLIYa-Sha,ZHOUXiao,XIEYun-Long,etal5(722)

Density functional theory study on the structures, aromaticities and optical properties of indolocarbazole isomersGUOYa-Jing,ZHOUYao-Yao,LIXiu-Yan5(731)

Role of hydrogen bonding in phase transition of poly (ethylene oxide) inan ionic liquidZHAOXin-Jun,LIXun5(739)

First-principle study of S adsorption on nickel-based alloy 825 (001) surfaceFANZhou,HUANGTai-Yu,HUANGJin,etal5(747)

3D-QSAR study of HIV-1 integrase inhibitorTONGJian-Bo,CAOXu6(889)

Effects of N-doping on the electron properties and magnetisms of H2O, H, O and OH adsorbed on the surface

of α-graphyneLIHui-Ting，MAYa-Qiang，DAIXian-Qi6(894)

Density functional theory study on hydrogen bonding interaction of hydroxylamine nitrate-(H2O)nLIUJian-Guo,DUWen-Ge,QIUCong-Li,etal6(901)

Density functional theoretical calculations and analysis on terahertz vibrational spectra of papaverine hydrochlorideLUMei-Hong,LEIHai-Ying,HUANGZhen-Fen,etal6(908)

Quantum chemistryresearch for the copper flotation hydrogen sulfate estersMUHong-Mei,MAHai-Tao,CHENGLi-Yan,etal6(917)

Theoretical study on the active oxygen species of WO3(001) surfaceJINHua6(921)

Structure and spectral properties of 2-(2-hydroxyphenylmethyl -idene) amino-3-cyanopyridineMENGDe-Su，LUJin-Feng，WULi-Shun，etal6(927)

Density functional theory study on the structure, aromaticity and charge characteristics of nevirapineGUOYa-Jing,XUENai-Tao,LIXiu-Yan6(935)

First-principles calculation of NH3adsorption on Ir(211) and Ir(221) surfacesXIAOXiang-Zhen,YANGLi6(941)

·ClusterandNanostructure·

Theoretical study on the two-fold aromaticity of all-metallic clusters Hf32-XUXiao-Jun,LIUYong,CHIXian-Xing1(44)

Study on the influence of annealing temperature on mechanical property and microstructure of Cr doped ZnO filmsMAYuan-Yuan,FANGXin1(48)

Study on thestructures and properties of (Mg(BH4)2)nclusters by density functional theoryFANJia-Jia，ZHANGMei-Ling,CHENYu-Hong1(55)

Density functional studyon the structures and electronic properties of CsSinu(n=2-12;u=±1) clustersHASHENTu-Ya，ZHANGShuai，GAOZhen-Hai1(61)

Effect of detect on the adsorption of Na on grapheneYAOLi-Hua1(68)

Masstransfer and heat transfer in the carbon nano-tube and water system under thermal excitation by molecular

dynamics simulationTANGYuan-Zheng,LIUZeng,HEYan,etal2(229)

Core-shell structures of large scale Co-Pd alloy clustersWUXia,LIXiao-Fan,ZHANGShao-Yong,etal2(233)

Parallel adsorption for NO on the surfaces of Ben(n=2-12) clustersLIShu-Ping,MENGJiang,WANGJi-Gang2(240)

Magnetic properties of Mn-doped ZnO nanowires studied by first-principles calculationXIEJian-Ming,WANGYue-Ying,CHENHong-Xia2(246)

First-principles study on the adsorption and desorption of NO on the surface of NixAgy(x+y= 13) clusters

ZHANGYuan-Zhuo,SONGShu-Peng,JIANa-Na2(251)

Density functional study of interaction of NO with anion Mg-doped gold clusters and anion gold clustersWANGBi-Li,HEMan-Li,WANGLi3(425)

Researches onmagnetism of C-doped ZnO nanowiresCHENHong-Xia3(432)

The study of boron-doped graphene as anode materials for sodium ion batteriesYAOLi-Hua,ZHENHai-Long3(437)

The hydrogen storage properties of lithium decorated point defect in graphene: a theoretical studyHUMing-Ming,ZHAOGao-Feng3(443)

Influences of annealing temperature on humidity sensing properties of nanostructured CuOWUChun-Xiu,LIUDong-Mei,CUIYu-Ting,etal4(581)

Theoretical study of Ti interaction with defect carbon nanotubesWANGQing-Yun,TONGYong-Chun,YANPen-Ji,etal4(588)

First-principles study on the lanthanide endohedral magnetic Si nanowireCHENZhao-Hua,ZHAIXiao-Xia,WANGGuang-Liang,etal4(594)

Synthesis and properties of NiCoP/rGO compositesLIUShu-Ling，CHENYuan-Ru，LIUYing-Ying5(754)

Effect of oxygen doping on the adsorption of Na on grapheneZHANGZhan-Dong,YAOLi-Hua5(761)

First-principles study of the electronic structure and optical properties of Be-S codoping AlN nanosheetsQUYi-Pu,LIUYu-Huai，WANGFang,etal5(766)

Thermal stability and structural collapse of hollow Pt nanoparticles by molecular dynamics simulationsLIBang-Quan，LUYu-He，CHENAi-Jun,etal5(771)

First-principle study of the oxygen adsorption on g-C3N4decorated with cyano and g-C3N4doped with oxygenDONGTing,HANXing-Hua,CHENFang,etal5(777)

Study on magnetization of Blume-Capel model in spin-1 and spin-1/2 hybrid spin nanotubes by diluting the crystal field

LIXiao-Jie,WANGMiao-Miao,TANGShun-Lei,etal5(781)

Influence of various surface passivations on bond length and band structure for Si-Ge alloy nanowiresXUXiang-Fu,LEILu-Jun,LITian-Le,etal6(946)

Analysis of the formation of rod-like CdSe microstructure via low-temperature annealingHUANGZhao-Ling,BAIZhong-Chen,SHANGYe,etal6(953)

The electronic structures and optical properties of bilayer graphene nanoribbons in external electric fieldsXIEYou,ZHANGWei-Tao,CAOSong,etal6(959)

Molecular simulation of the influence of TiO2particle size on the strength and thermal stability of celluloseWANGCheng-Jiang,LIUYu-Bin,MEILv-Song,etal6(969)

·PlasmasandAtomicandMolecularCollisions·

Low pressure hydrogen plasma emission spectrumZHOUGuang-Xu，ZHANGChu-Chu，XUWen-Qiao,etal1(73)

Influences of nucleus on atomic photoionization cross sectionLIUXiao-Bin,SHIYing-Long,XINGYong-Zhong,etal2(258)

An investigation on the laser-induced Cu plasma characteristicsFUYuan-Xia，WANGLi，MALong-Ying,etal2(263)

Vibrational energy relaxation of highly vibrationally excited DBr(X1Σ+，v″=8、7) with D2and ArHUANGHuan-Huan,LIUJing,WANGQian,etal3(452)

Nascent rotational distribution for CO2(0000,J) states from collisions with excited HBr (Χ1Σ+v″=1,J″=12)WANGYuan-Kun,LIUJing,LIMeng-Xiao,etal4(601)

The development of radio frequency ion source for NPA calibration systemWANLin,FUHong-Tao,YUANZhi-Ling,etal5(789)

Characterization of zirconium films containing hydrogen and helium by neutron reflection and elastic recoil detectionXIATing,YANGChao-Wen,RENJian-Kun,etal6(976)

·AtomicandMolecularPhysicsunderExtremeCondition·

Generation of single attosecond pulse by using polarization gating scheme inbowtie-shaped nanostructureFENGLi-Qiang,LIUHang1(82)

Study of Rydberg dipole blockade by mean-field methodMAORu-Sheng，ZHANGBo，LIUZi-Long，etal1(87)

Signal modulations of molecular harmonic generation by using chirped pulseFENGLi-Qiang,LIUHang,LIYi2(268)

Phase difference effect on high-order harmonic generation of crystals driven by two-color laser pulsesYAOYun-Peng,GUANZhong,LIXiao-Yong,etal2(273)

Influence of phase transformation and vacancy defects on optical properties of AlN under high pressureWANGLei,LITian-Jing,CAOXiu-Xia,etal2(279)

Pressure effect on electronic and optical properties of BiI3: first-principles calculationsSHENChen-Hai,WANGGuang-Tao2(283)

Gas position effect on attosecond pulse generationin crossed nanostructureLIUHang,FENGLi-Qiang3(459)

First-principles study of optical properties of yttrium-aluminum garnet under high pressureLITian-Jing,WANGLei,CAOXiu-Xia,etal3(464)

A measurement of the ultra-short ultra-intense laser proton spectrum by Thomson spectrometerMUHong-Chen,WANGGuang-Chang,LIANGDong,etal3(468)

First-principles calculation on elastic properties of Zr3N4with different structures under high pressureJIYang-Qi,YUANXiao-Li,WANPeng4(608)

Measurement and analysis of copper in soil using laser-induced breakdown spectroscopyWANGLi,FUYuan-Xia,XULi,etal4(616)

Contribution of electric quadrupole moment to high order harmonic generation in high-intensity laser fieldCHENJia-Xing,QIAOHao-Xue5(794)

Study on negative ion photodetachment in isosceles right triangle cavityLIYang-Yang,SUNShi-Yan,ZHAOHai-Jun5(799)

The influence of pressure on electronic and optical properties of tP10-FeB4DONGMing-Hui,WANGXue-Wen,YUANGuang-Ming,etal5(805)

Theoretical study on high pressure phase transformation and optical properties of CrI3ZHANGLi-Qin,YUANWu-Jie,ZHANGJin-Feng,etal5(811)

Molecular dynamics study on flow of supercritical CO2in rock poresGAOTeng,ZHAOLing-Ling,LISi-Yu6(982)

Molecular dynamics simulation of C2H2@C60under femtosecond laser fieldLIUDan-Dan,GUOPeng,DINGXing-Xing,etal6(988)

Investigation on the performance of ion detection instrument with novel direct current-radio frequency electrodesWANGYu-Jie,DONGKe-Xiu,SHENCheng-Yin,etal6(995)

·QuantumOpticsandQuantumInformation·

String order parameters of tensor network algorithm for quantum spin ladder systemsLISheng-Hao,LEIGuo-Ping1(93)

Effect of growth temperature on size of In0.5Ga0.5As/GaAs quantum dotsMAMing-Ming,YANGXiao-Shan,GUOXiang,etal1(103)

Stability and dynamics study of vortex superposed states in two-dimensional exciton-polariton condensatesCHENHai-Jun,RENYuan,WANGHua,etal2(290)

Characterization of non-gaussianity for two-mode squeezed Bell states based on cumulant theoryXIANGShao-Hua,ZHAOYu-JingZhao3(472)

Nonlinear Faraday rotation in a single semiconductor quantum dot with phonon-assisted transitionSHEYan-Chao,ZHANGWei-Xi,LIYong,etal4(621)

Design and optimization of composite structures of TiO2and one dimensional quantum well structureused in the field

of photocatalysisQIAOLi-Qing,LIRuo-Nan,BIANHui-Min4(629)

Remote control of quantum characteristics for the non-local two atom system with the two-photon J-C modelGUOYao-Wu,GAODe-Heng,HANKai,etal5(818)

Polygamy inequalities for multiqubitW-calss states in terms of the squared Tsallis-qentanglementYUANGuang-Ming,DONGMing-Hui,WANGXue-Wen,etal6(999)

·InterdisciplinarySubjectwithAtomicandMolecularPhysics·

Band gap and electronic properties of M- (Sm, Pr, Ga) doped TiO2from first principlesFANGYu-Zhen,KONGXiang-Jin,LIUJun-Hai,etal1(109)

First-principles study on the electronic structure and optical properties of C-doped AlNWANGLa-Jie，NIEZhao-Xiu1(116)

Molecular dynamics study of solid-liquid interface structure in Mg-Al alloy meltXIONGZhao,LIKe,ZHOUNai-Gen1(123)

Molecular dynamics simulations on self-diffusion properties of water inside the uneven nanochannelsZHANGKai,WANGFeng-Hui,ZHAOXiang1(129)

Magnetic analysis of NixZn1-xS films prepared by sol-gel methodXUEHong-Yan1(134)

Influences of Cu content on the structure and magnetism of Ni55Fe18Ga27alloyLIUHong-Yan,LIHong1(138)

The influence of the non-metallic elements doped on the anatase TiO2(101) surface on the improvement of NH3molecule

optical gas sensing properties of the materialZHOUQing-Bin,FENGQing,ZHOUKang,etal1(142)

The electronic and optical characteristics of lanthanide doped TiO2from first-principles calculationCHENYan,SONGYou-Tao,WUQiong1(151)

Effects oftransition metal doping on magnetic properties of monolayer MoS2NIUXing-Ping，DOULi-Xuan1(160)

First-principles calculation of adsorption for methane and water on CaCO3(010) surfaceQINJuan,GUOPing,ZHAOJian-Fei1(165)

First principles calculation of electronic properties of ferromagnetic high manganese silicide Mn4Si7CHENQian,ZHOUYao,MAXin-Yu2(298)

Tailoring the electronic structure ofanatase TiO2by double N with Co codoping from density function theory

calculationsLIZong-Bao,WANDXia,XINGXiao-Bo2(305)

Molecular dynamics simulation of solid-liquid phase change considering non-Fourier effectGUANYang,LILing,NIUZe-Wei2(312)

Nitrogen-doped graphene as anode materials for sodium ion batteries: a first-principles studyYAOLi-Hua2(319)

Theoretical study on p-type conductivity of C-Cu co-doped ZnODINGLuo-Cheng,FUSi-Lie,WANGChun-An,etal2(325)

Transition temperature and ground state fraction of rotating trapped interacting Bose systemLIYu-Shan,LIUHong-Yan,WangLei2(331)

First-principles study on the electronic structure and optical properties of [112] Si/Ge heterostructure nanowires

ZHAOJia-Jia,GUFang,LIMin,etal2(335)

First-principles calculations of the insulator-metal transition critical doped concentration: the case of Co

hyperdoped Si systemXUEXiao-Wan,YANGYing-Ying,QINYuan,etal2(342)

The spin polarization and electromagnetic properties on inverse-Heusler alloy Ti2NiAl/GaAs tunnel heterojunction

YANGXiu-De,YANGLu,YANGKun,etal2(349)

Interface properties of Al (1 1 1) /Al3Li (1 1 1)KONGDe-Bin,YAOJian-Gang,JIANGYong,etal2(357)

Study on the nonlinear characteristics of discharge process of electrode materials of activated carbon supercapacitorYANGBao-Liang,YANGWen-Yao,YANGYa-Jie3(479)

Characteristic analysis of Al doped ZnO films prepared by RF magnetron sputter methodSUNYang-Qing,LOUBen-Zhuo,HUANGChao-Jun3(485)

First-principles investigations of mechanical and thermal properties of Ti3(Ge1-xSix)C2solid solutionsLIYa-Meng,JINWen-Yuan,JIAOZhao-Yong3(491)

First-principles calculations for the mechanical properties of In-Y intermetallic compoundsHEYa-Li,WANGJun-Long,LIUXiu-Ru,etal3(498)

Modulation effect of monolayer h-BN on InSe and the electronic properties of this new structureXIEZi-Feng,ZHANGZhi-Hui,LIHe,etal3(505)

First-principle study on the mechanical and thermodynamic properties of Ni3Al1-xVx(x=0-0.4)LIQiang,WANGHai-Bo,WANGZhen-Ling,etal3(511)

Spheroidal crystal morphology ofβ-HMX under one-component solvent system using molecular dynamicsCHENFang,ZHOUTao3(517)

First-principles study of monolayer MoS2with Na, Be and Mg dopingFUChun-Ping,HUANGHao,SUNLing-Tao3(522)

Research of diluted crystal field on magnetization property of Blume-Capel model on nanotubeLIXiao-Jie,WANGMiao-Miao,CHENWen-Long3(527)

Effect of pressure on the structure and dynamic properties of Zr67Ni33amorphous alloyGAOAi-Tong,YUEXing-Xing,PANShi-Yan,etal4(635)

Research on tunable band gap and magnetism of monolayer metal halides CoX2(X=Cl, Br, I)CHENHong-Xia4(644)

First-principles calculation and application of Ti, Nb, Al and their binary alloy equations of stateCHENGChao，MAYun-Li，CAOChao-Ming，etal4(649)

First-principles study of the β-crystobalite under the effect of electric fieldLIHui-Ran,WANGXiao-Fang，FENGShi-Quan,etal4(656)

d0half-metallicity of (111) surface and (111) interface for rocksalt SrCHANHong-Pei,FENHTuan-Hui,ZHANGChun-Li,etal4(661)

Thermoelectric properties of Sn doped In2O3YANGHu,LINGYun-Ye,YANYu-Li4(668)

Theoretical calculation on effects of void defects on properties of composition BMIAOShuang，WANGTao，WANGYu-Ling4(675)

First-principles calculations on the electronic structures and optical properties of ZnO doped with WFANGWen-Yu,WEIRong-Hua,WANGXiao-Wen,etal4(682)

Study of tensile properties on containing defects 3C-SiC ceramics by molecular dynamics simulationMAXiao-Qiang,XUYu-Qiong,SUHu-Shan，etal4(688)

First-principles study of N-Mo-W co-doped rutile TiO2FANGXiang，XIEQuan4(696)

First-principles study of Al3X(X=Zr,Ti,Ce,Er) intermetallic compoundsZHONGMing-Jun,LIANGShuang,HUANGFu-Xiang,etal4(702)

First-principles study of C2H4adsorption on Fe-, Co- and Ni-doped graphene surfaceSONGShu-Peng,JIANa-Na,GongTie-Fu,etal4(710)

Research onquantum dot STM morphological image recognition based on machine visionTANGZe-Tian,YANGChen,TANGJia-Wei,etal5(824)

Density function theory calculations of vacancy defect inδ-PuLIDa-Wei，GAOYun-Liang，DONGSan-Qiang，etal5(831)

Electronic structures and optical properties of ZnO codoped with W-CuFANGWen-Yu,WANGXiao-Wen,GAOShen5(837)

Simulations on the effect of hydrogen atoms on the mechanical properties of α -iron at asymmetric Σ5 grain boundaryXUTian-Han，ZHAODian-Dian，SONGHai-Yang5(843)

Effects of Al doping on structural, electronic and magnetic properties of Ca2Co2O5ZHANGFei-Peng,ZHANGGuang-Lei,QINGuo-Qiang,etal5(849)

Study on diffusion behavior of Ga droplet on AlGaAs surface without arsenic pressureWANGYi,WEIJie-Ming,GUOXiang,etal5(856)

First-principles study on acceptor-donor Mg-F co-doped SnO2HEHai-Ying，ZHANGZhao-Jun，CHENYa-Li,etal5(861)

The effect of thickness of ferroelectric layer on magnetoelectric properties of (BiCoO3)n/(La2/3Sr1/3MnO3)1superlatticeZHANGWei,ZHANGMing,GUOGen-Cai,etal5(866)

First-principles studies on hydrogen diffusion behavior in uranium-hydrogen reactionBINRen,WANGXin,AOBing-Yun，etal5(873)

First-principles study on the electronic structure and optical properties of Nd/N-doped ZnOLIUDan-Feng,ZHAOCan,LIUGui-An,etal5(881)

First-principles study of the interfacial structure of ZnO(002)/β-Bi2O3(210) in zinc oxide varistorsLIYa-Sha,HUANGTai-Huan,XIEYun-Long,etal6(1003)

First-principles calculations of the structural, elastic, and ther modynamic properties of M2C(M=V, Nb, Ta)LUOYan,LIUKe,LEIJin-Qiao，etal6(1010)

First-principle study on Mg-doped LiMn2O4WANGYun-Ting,LIANGXing-Hua,WUQiu-Man，etal6(1019)

First-principles study on the elastic properties of Do19-Ti3Al by the Co, Ni and Ga alloyingZHANGChao-Yan,ZHANGLi-Xia,HOUHua6(1025)

First-principles study of electronic structures and optical properties of La doped 3C-SiCZOUJiang,ZHOUTing-Yan,XIONGZhong-Gang,etal6(1031)

GGA+Umethod study on optical properties of different concentrations of La (Z) and nitrogen (N) doped wurtzite ZnO

LIUGui-An,WANGShao-Xia,ZHAOXu-Cai,etal6(1037)

Study in effects of oxygen vacancy on electronic structure properties of two dimensional (110) thin film ZnO based

materialLIFan-Sheng，YUXiao-Ying，FANGHui,etal6(1045)

First-principles study on half-metallicity and magnetism of the inverse Heusler compound Ti2Ru1-xFexSnCHENYing,WANGBin,CHENShao-Bo,etal6(1052)

First-principles study on the electronic and optical properties of AlxIn1-xAsZHANGZhen-Dong,WANGYi,HUANGYan-Bin,etal6(1057)

Influence of intrinsic vacancy defects on electronic properties and magnetic properties of ZnO: Mn systemLIJun-Xian,FUSi-Lie,WANGChun-An，etal6(1064)

First-principles study onthe stability of half-metallicity and magnetic properties of half-Heusler alloys CoVTe and FeVTe

YAOZhong-Yu,ZENGTeng,ZHUShu-Bo,etal6(1071)

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