·原子、分子結構與光譜·

密度泛函理論研究有機太陽能電池界面的激子分離及電荷轉移速率：DR3TBDT/PC60BM 體系 王冬梅，田 軍，鄭 茹，等 1(1)

BeF+離子電子態(tài)的光譜常數(shù)研究 張如旭，孫金峰 1(11)

絕緣油在水和酸共同作用下的分子動力學模擬 張 濤，肖 霞，李亞莎, 等 1(17)

位阻效應對受阻酚雜化體系阻尼機理的影響 胡喬曼，徐康茗 1(23)

用新公式精確研究N2分子部分電子態(tài)的離解能 舒純軍，何成林，廖紅艷，等 1(29)

CuCl催化苯腙和丙炔酸甲酯Michael加成反應的機理研究 陳 曉，劉柳斜，王海峰，等 1(33)

苯并三氮唑對變壓器繞組硫腐蝕抑制機理的分子模擬研究 李亞莎，劉志鵬，謝云龍，等 1(38)

四氯化碳分子紫外多光子解離動力學的實驗研究 汪小麗, 姚關心, 楊新艷, 等 2(173)

CN+離子電子結構和躍遷性質的理論研究 徐建剛, 況昊南, 竇 戈, 等 2(177)

苯酚-水團簇C6H5OH(H2O)n(n=1-6)結構與電子性質的密度泛函理論研究 李曉明, 張來斌, 鄭萌萌, 等 2(184)

鈷絡合物催化甲醇羰基化制甲酸甲酯反應的理論研究 成莉燕, 張建輝, 燕鵬華, 等 2(193)

縮酮席夫堿類陰離子識別的量子化學研究 梁秋群，劉 崢，梁楚欣, 等 2(199)

外電場作用下CF3I分子結構特性及性質 李亞莎，劉國成，劉志鵬，等 2(207)

氧化石墨烯與淀粉樣短肽相互作用的理論研究 謝羅剛 2(215)

Eu原子4f76p3/26d自電離過程的動力學特性 徐亞偉, 沈 禮, 戴長建 2(222)

α-、β-環(huán)糊精對加巴噴丁的包合作用及其穩(wěn)定性的理論研究 楊理想，李代禧，欒翰森, 等 3(361)

分子動力學模擬研究方解石表面油膜脫附機理 辛 晶 3(373)

Si-CNT循環(huán)催化N2O與CO反應的理論研究 佟永純, 王清云, 閆盆吉, 等 3(380)

銅苯配合物結構與性質的理論研究 劉 婧, 冷艷麗, 王環(huán)江, 等 3(385)

含能雙環(huán)HMX衍生物分子設計的密度泛函研究 趙國政，范建敏，楊東芳, 等 3(391)

4-羥氨基-α-吡喃酮甲酰胺類似物的3D-QSAR及分子對接研究 仝建波，秦尚尚，雷 珊，等 3(397)

icMRCI+Q理論研究Cl2+離子X2Πg和A2Πu態(tài)的光譜性質 邢 偉, 孫金鋒 3(406)

外電場下交聯(lián)聚乙烯電介質材料分子結構變化及其電老化微觀機理研究 李亞莎，花 旭，代亞平，等 3(413)

3-氨基-5-巰基-1，2，4-三唑與Hg(Ⅱ)配位作用的密度泛函理論研究 和 芹, 王 磊, 舒世立 3(421)

NH3與BeH2反應機理的密度泛函理論研究 董 肖 4(533)

線型離子阱中空間電荷效應的理論分析 邵輝麗, 潘志兵, 王順治, 等 4(538)

基于Topomer CoMFA方法對芳基硫代吲哚衍生物的分子建模與設計 仝建波，吳魯陽，曹 旭, 等 4(541)

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

溶劑化效應對陰離子型天冬氨酸在HA (110)表面吸附行為影響的密度泛函理論研究 王 群, 孫玉希, 趙 洪, 等 4(554)

硼、氮取代二聚苯中碳原子導致層間相互作用本質變化研究 余興紅, 陳 穎, 鄭小玉，等 4(561)

二維Ti2CO2單層吸附H2S分子的第一性原理研究 王怡然, 王麗芳, 袁東玉, 等 4(568)

基于密度泛函理論的DBDS與DBS對銅繞組腐蝕性能對比研究 李亞莎, 劉志鵬, 王成江，等 4(574)

共軛高分子中激子演化過程的非絕熱動力學研究 邱 宇 5(717)

外電場下c-C4F8和C3F7CN分子福井函數(shù)與電負性研究 李亞莎, 周 筱, 謝云龍, 等 5(722)

密度泛函理論研究吲哚并咔唑同分異構體結構，芳香性和光譜性質 郭雅晶，周瑤瑤，李秀燕, 等 5(731)

離子液體中聚氧化乙烯(PEO)相變過程中的氫鍵效應 趙新軍, 李 循 5(739)

硫原子在鎳基合金825(001)面吸附的第一性原理研究 范 舟，黃泰愚，黃 晉, 等 5(747)

HIV-1整合酶抑制劑的3D-QSAR研究 仝建波, 曹 旭 6(889)

N摻雜對α-石墨炔表面吸附H2O,H,O和OH的電子性質和磁性的影響 李慧婷，馬亞強，戴憲起 6(894)

硝酸羥胺-(H2O)n復合物氫鍵相互作用的密度泛函研究 劉建國, 杜文革, 邱從禮, 等 6(901)

基于密度泛函理論的鹽酸罌粟堿太赫茲振動光譜計算與分析 逯美紅，雷海英，黃振芬，等 6(908)

硫酸氫酯類藥劑浮選銅的量子化學研究 慕紅梅, 馬海濤, 成莉燕, 等 6(917)

WO3(001)表面活性氧物種的理論研究 金 華 6(921)

2-(2-羥基苯亞甲基)胺基-3-氰基吡啶的結構和光譜性質 孟德素，盧金鳳，武利順，等 6(927)

密度泛函理論研究奈韋拉平結構，芳香性和電荷性質 郭雅晶，薛乃濤，李秀燕 6(935)

NH3在Ir(211)和Ir(221)表面吸附的第一性原理計算 肖香珍, 楊 理 6(941)

·團簇與納米結構·

過渡金屬Hf32-團簇的雙重芳香性(σ與π)的理論研究 徐小俊, 劉 勇, 池賢興, 等 1(44)

退火溫度對Cr摻雜ZnO薄膜的微結構與機械性能的影響研究 馬媛媛, 方 新 1(48)

(Mg(BH4)2)n團簇結構與性質的密度泛函理論研究 范嘉佳, 張梅玲, 陳玉紅 1(55)

CsSinu(n=2-12;u=±1)團簇結構與電子性質的密度泛函研究 哈申圖雅 ，張 帥 ，高振海, 等 1(61)

缺陷對鈉在石墨烯上吸附性能的影響 姚利花 1(68)

熱激勵下碳納米管與水混合體系傳質傳熱的分子動力學模擬 唐元政, 劉 增, 何 燕, 等 2(229)

大尺寸核/層Co-Pd合金團簇穩(wěn)定結構研究 吳 夏，李小凡，張少勇，等 2(233)

NO在金屬Ben(n=2-12)團簇表面的平行吸附 李淑萍, 孟 江, 王繼剛 2(240)

Mn摻雜ZnO納米線磁性質的第一性原理研究 謝建明，王月影，陳紅霞 2(246)

NO在NixAgy(x+y= 13)團簇表面吸附分解的第一性原理研究 張遠卓，宋述鵬，賈娜娜, 等 2(251)

NO與AunMg-1、Aun-1(n=1-8)的相互作用的密度泛函理論研究 王必利，何曼麗，王 黎 3(425)

C摻雜ZnO納米線的磁性研究 陳紅霞 3(432)

B摻雜的石墨烯作為鈉離子電池負極材料的研究 姚利花，甄海龍 3(437)

鋰改性點缺陷石墨烯儲氫性能的第一性原理研究 胡明明, 趙高峰 3(443)

退火溫度對納米氧化銅濕敏性能的影響 鄔春秀, 劉冬梅, 崔玉亭，等 4(581)

缺陷碳納米管限域金屬Ti原子的理論研究 王清云，佟永純，閆盆吉，等 4(588)

內嵌鑭原子的磁性硅納米線的第一性原理研究 陳朝華，翟曉霞，王廣亮, 等 4(594)

NiCoP/rGO復合材料的合成及其性能研究 劉淑玲，陳媛儒，劉瑛瑛 5(754)

氧摻雜對鈉在石墨烯上吸附性能的影響 張占東，姚利花 5(761)

第一性原理研究Be-S共摻雜AlN納米片的電子結構和光學性質 屈藝譜，劉玉懷，王 芳, 等 5(766)

中空結構Pt納米粒子熱穩(wěn)定性和形變的分子動力學研究 李榜全，盧玉和，陳愛軍, 等 5(771)

氰基和氧改性g-C3N4吸附氧氣的第一性原理研究 董 婷，韓興華，陳 芳, 等 5(777)

稀釋晶場對spin-1和spin-1/2混合自旋納米管中Blume-Capel模型磁化強度的研究 李曉杰, 王渺渺, 唐順磊, 等 5(781)

表面修飾對硅鍺合金納米線的內部鍵長分布及能帶影響的機理研究 徐祥福，雷露軍，李天樂，等 6(946)

低溫退火形成團簇CdSe棒狀結構的實驗分析 黃兆嶺，白忠臣，商 業(yè), 等 6(953)

電場調控雙層石墨烯納米帶的電子結構和光學性質 解 憂, 張衛(wèi)濤, 曹 松, 等 6(959)

TiO2摻雜粒度對纖維素強度和熱穩(wěn)定性影響的分子模擬研究 王成江，劉玉斌，梅侶松，等 6(969)

·等離子體及原子分子碰撞過程·

低壓氫等離子體發(fā)光光譜 周廣旭，張楚楚，徐雯嶠，等 1(73)

原子核對光電離截面的影響 劉曉斌，師應龍，邢永忠，等 2(258)

激光誘導Cu等離子體特性研究 傅院霞，王 莉，馬龍潁，等 2(263)

高振動激發(fā)態(tài)DBr(X1Σ+，v″=8、7)與D2，Ar間的碰撞振動能量轉移 皇環(huán)環(huán)，劉 靜，王 倩，等 3(452)

與HBr(Χ1Σ+v″=1,J″=12)碰撞的CO2(0000)轉動態(tài)分布 汪元坤，劉 靜，李夢曉，等 4(601)

用于NPA標定系統(tǒng)的高頻離子源研制 萬 林，付宏濤，袁志凌，等 5(789)

含氫氦鋯膜的中子反射及彈性反沖探測表征 夏 婷，楊朝文，任建坤，等 6(976)

·極端條件下的原子分子物理·

利用蝴蝶型納米結構下的極化門方案輸出單個阿秒脈沖 馮立強, 劉 航 1(82)

里德里原子偶極阻塞效應的平均場的研究 毛如圣，張 波，劉子龍，等 1(87)

利用啁啾激光調制分子諧波信號 馮立強, 劉 航, 李 義 2(268)

雙色激光脈沖相位差對晶體發(fā)射高次諧波的影響 姚云鵬, 管 仲, 李小勇，等 2(273)

相變及空位缺陷對AlN在高壓下光學性質的影響 王 磊，李恬靜，操秀霞，等 2(279)

不同壓強下BiI3的電子結構和光學性質 申陳海, 王廣濤 2(283)

交叉型納米結構下氣體位置對阿秒脈沖的影響 劉 航, 馮立強 3(459)

釔鋁石榴石在高壓下的光學性質第一性原理研究 李恬靜，王 磊，操秀霞，等 3(464)

利用湯姆遜離子譜儀測量超短超強激光質子能譜 牟洪臣，王光昶，梁 棟，等 3(468)

高壓下不同結構的Zr3N4的彈性性質的第一性原理計算 吉揚琪，苑曉麗，萬 鵬 4(608)

土壤中銅元素的激光誘導擊穿光譜測量分析 王 莉，傅院霞，徐 麗，等 4(616)

電四極矩對高次諧波產生的貢獻 陳加幸，喬豪學 5(794)

等腰直角三角形腔中的負離子光剝離研究 李洋陽, 孫世艷, 趙海軍 5(799)

應力效應對tP10-FeB4的電子結構與光學性質的影響 董明慧，王學文，苑光明，等 5(805)

CrI3高壓相變及其光學性質理論研究 張麗琴, 袁五屆, 張金峰, 等 5(811)

超臨界CO2在巖石孔隙內流動狀態(tài)的分子模擬 高 騰，趙伶玲，李偲宇 6(982)

C2H2@C60在飛秒激光作用下的分子動力學模擬 劉丹丹，郭 鵬，丁星星，等 6(988)

離子檢測儀器中新型直流—射頻聚焦電場電極結構性能研究 王玉杰，董可秀，沈成銀, 等 6(995)

·量子光學與量子信息·

基于張量網(wǎng)絡算法的自旋梯子系統(tǒng)的弦序參量的研究 李生好, 雷國平 1(93)

生長溫度對In0.5Ga0.5As/GaAs量子點尺寸的影響 馬明明, 楊曉珊, 郭 祥, 等 1(103)

二維激子極化激元凝聚中渦旋疊加態(tài)穩(wěn)態(tài)及動力學特性研究 陳海軍, 任 元, 王 華, 等 2(290)

利用累積量理論量化雙模壓縮貝爾態(tài)的非高斯特性 向少華，趙宇靖 3(472)

計及聲子輔助躍遷的單量子點中的非線性法拉第偏轉 佘彥超，張蔚曦，李 勇，等 4(621)

用于光催化領域的TiO2與一維光量子阱復合結構的設計與優(yōu)化 喬立青，李若楠，邊慧敏 4(629)

雙光子J-C模型實現(xiàn)非定域雙原子系統(tǒng)量子特性的遠程控制 郭耀武, 高德恒, 韓 鍇, 等 5(818)

基于多體量子比特類W態(tài)非廣延熵糾纏平方的多配性不等式 苑光明，董明慧，王學文, 等 6(999)

·原子分子物理交叉學科·

M- (Sm, Pr, Ga)摻雜TiO2帶隙及電子結構的第一原理研究 房玉真, 孔祥晉, 劉軍海，等 1(109)

C摻雜AlN的電子結構和光學性質的第一性原理研究 王臘節(jié)，聶招秀 1(116)

Mg-Al合金熔體中固液界面結構的分子動力學研究 熊 朝，李 克，周耐根 1(123)

水在不均勻納米通道內自擴散性質的分子動力學研究 張 凱, 王峰會, 趙 翔 1(129)

溶膠-凝膠法制備NixZn1-xS薄膜的磁性分析 薛紅艷 1(134)

Cu含量對Ni55Fe18Ga27合金結構和磁性的影響 劉紅艷, 李 宏 1(138)

非金屬元素摻雜銳鈦礦TiO2(101)表面對提升NH3光學氣敏傳感特性的影響 周清斌，馮 慶，周 康，等 1(142)

鑭系元素摻雜TiO2的電子和光學特性的第一性原理計算 陳 巖，宋有濤，吳 瓊 1(151)

過渡金屬原子摻雜對單層MoS2磁性的影響 牛興平, 竇立璇 1(160)

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

鐵磁性高錳硅化物Mn4Si7電子特性的第一性原理計算 陳 茜, 周 堯, 馬新宇 2(298)

雙氮協(xié)同鈷摻雜銳鈦礦相二氧化鈦電子結構的第一性原理研究 李宗寶，王 霞，邢曉波 2(305)

考慮非傅立葉效應的固液相變分子動力學模擬 關 陽，李 凌，牛澤偉 2(312)

氮摻雜的石墨烯作為鈉離子電池負極材料的第一性原理研究 姚利花 2(319)

C-Cu共摻雜ZnO的p型導電性研究 丁羅城，符斯列，王春安 2(325)

旋轉受限相互作用玻色系統(tǒng)的相變溫度及基態(tài)粒子占據(jù)率 李玉山，劉紅艷，王 磊 2(331)

第一性原理研究[112]硅鍺異質結納米線的電子結構與光學性質 趙佳佳，顧 芳, 李 敏，等 2(335)

第一性原理計算絕緣體-金屬轉變臨界摻雜濃度：Co重摻雜Si體系 薛曉晚, 楊影影, 秦 圓, 等 2(342)

Inverse-Heusler合金Ti2NiAl/GaAs隧道異質結的自旋極化和電磁特性 楊秀德，楊 璐，楊 昆, 等 2(349)

Al (1 1 1) /Al3Li (1 1 1)的界面性質 孔德斌，潘榮凱，尹登峰 2(357)

活性炭超級電容器電極材料放電過程非線性特征研究 楊保亮, 楊文耀, 楊亞杰 3(479)

磁控濺鍍法制備Al摻雜ZnO薄膜的特性分析 孫彥清, 婁本濁, 黃朝軍 3(485)

Ti3(Ge1-xSix)C2固溶體力學和熱力學性能的第一性原理研究 李亞盟, 金文媛, 焦照勇 3(491)

銦釔金屬間化合物力學性能的第一性原理計算 何亞麗，王君龍，劉秀茹, 等 3(498)

六角氮化硼(h-BN)對單層硒化銦(InSe)的調制效應及這一新結構的電子性質 謝子鋒，張智慧，李 赫, 等 3(505)

第一性原理研究Ni3Al1-xVx(x=0-0.4)的力學和熱力學性質 李 強，王海波，王振玲，等 3(511)

一元溶劑體系β-HMX球形化結晶形貌的分子動力學模擬 陳 芳, 周 濤 3(517)

Na、 Be、 Mg摻雜單層MoS2的第一性原理研究 伏春平, 黃 浩, 孫凌濤 3(522)

稀釋晶場對納米管上Blume-Capel模型磁化性質的研究 李曉杰, 王渺渺, 陳文龍 3(527)

壓強對Zr67Ni33非晶合金結構和動力學性能的影響 高愛同，岳星星，潘詩琰, 等 4(635)

單層金屬鹵化物CoX2(X=Cl、Br、I)可調能隙和磁性研究 陳紅霞 4(644)

Ti, Nb, Al及其二元合金狀態(tài)方程的第一原理計算及其應用 程 超，馬云莉，曹超銘，等 4(649)

外電場作用下β-方石英的第一性原理研究 李會然, 王曉方, 馮世全, 等 4(656)

巖鹽結構SrC(111)表面和(111)界面的d0半金屬性 韓紅培, 馮團輝, 張春麗, 等 4(661)

Sn摻雜對In2O3熱電性能的影響 胡 陽，葉靈云，閆玉麗 4(668)

孔洞缺陷對B炸藥性能影響的理論計算 苗 爽，王 濤，王玉玲 4(675)

W摻雜ZnO電子結構與光學性質第一性原理計算 方文玉, 衛(wèi)榮華，王曉雯, 等 4(682)

含有缺陷3C-SiC陶瓷拉伸性能的分子動力學模擬 馬小強，徐喻瓊，蘇華山，等 4(688)

N-Mo-W共摻雜金紅石相TiO2的第一性原理研究 方 祥，謝 泉 4(696)

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

Fe,Co,Ni摻雜石墨烯表面吸附C2H4的第一性原理研究 宋述鵬，賈娜娜，龔鐵夫，等 4(710)

基于機器視覺的量子點STM形貌圖像識別研究 唐澤恬，楊 晨，湯佳偉, 等 5(824)

δ-Pu空位缺陷的密度泛函理論計算 李大偉, 高云亮, 董三強，等 5(831)

W-Cu共摻雜ZnO電子結構和光學性質 方文玉, 王曉雯, 高 深 5(837)

氫原子對非對稱Σ5晶界α-鐵力學性能影響的模擬研究 許天旱，趙典典，宋海洋 5(843)

Al摻雜對Ca2Co2O5結構、電子性質與磁性質的影響研究 張飛鵬，張光磊，秦國強, 等 5(849)

零砷壓下Ga液滴在AlGaAs表面擴散行為的研究 王 一，魏節(jié)敏，郭 祥, 等 5(856)

Mg-F受主-施主共摻SnO2的第一性原理研究 何海英，張召君，陳雅麗, 等 5(861)

鐵電層厚度對(BiCoO3)n/(La2/3Sr1/3MnO3)1超晶格磁電性質的影響張 威，張 銘，郭根材，等 5(866)

鈾氫化反應過程中氫擴散行為的第一性原理研究 賓 韌，王 鑫，敖冰云，等 5(873)

Nd、N摻雜ZnO的電子結構和光學性質的第一性原理研究 劉丹楓，趙 璨，劉桂安, 等 5(881)

氧化鋅電阻閥片中ZnO(002)/β-Bi2O3(210)界面結構的第一性原理研究 李亞莎，黃太煥，謝云龍，等 6(1003)

第一性原理計算M2C (M=V, Nb, Ta) 的結構、彈性和熱力學性質 羅 燕，劉 科，雷金橋，等 6(1010)

Mg2+摻雜錳酸鋰的第一性原理研究 王云婷, 梁興華, 吳秋滿，等 6(1019)

Co、Ni和Ga合金化對DO19-Ti3Al彈性性能影響的第一性原理研究 張超彥, 張麗霞, 侯 華 6(1025)

La摻雜3C-SiC電子結構和光學性質的第一性原理研究 鄒 江, 周婷艷, 熊中剛, 等 6(1031)

GGA+U方法研究不同濃度鑭(La)與氮(N)摻雜纖鋅礦ZnO的光學性質 劉桂安，王少霞，趙旭才, 等 6(1037)

氧空位對ZnO基(110)二維膜材料電子結構的影響研究 李凡生，余小英，房 慧, 等 6(1045)

反Heusler合金Ti2Ru1-xFexSn半金屬磁性的第一性原理研究 陳 英，王 斌，陳少波, 等 6(1052)

AlxIn1-xAs電子結構和光學性質的第一性原理研究張振東, 王 一, 黃延彬，等 6(1057)

本征空位缺陷對ZnO: Mn體系電子特性及磁性的影響 李俊賢，符斯列，王春安，等 6(1064)

第一性原理研究half-Heusler合金CoVTe和FeVTe半金屬性及磁性的穩(wěn)定性 姚仲瑜，曾 騰，朱暑波, 等 6(1071)

(卷終)

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，F(xiàn)ENGShi-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，F(xiàn)ANGHui,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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