《物理化学学报》2018年第34卷1–12期索引

前言

ChemicalConceptsfromDensityFunctionalTheory ····································································································································LIUShubin,ZHANGXiaojuan(6)563

TowardAtomicallyPreciseNanoclustersandNanoparticles ··················································································································································JINRongchao(7)737

GreenChemistry ··································································································································································································HANBuxing(8)837

石墨炔：从合成到应用·················································································································································································刘鸣华，李玉良(9)959

MolecularSimulationsinMaterialsScience ··············································································································································································SUNHuai(10)1095

苦乐七十年 ·········································································································································································································································李永舫(11)1189

表面物理化学 ·········································································································································································································································吴凯(12)1299

亮点

两维材料限域催化效应及其对金属表面催化反应的调控······································································································································································胡培君(1)1

层状 Au/α-MoC 负载催化剂催化低温水煤气变换反应···············································································································································································吴凯(1)3

乳液界面聚合法制备拓扑结构和化学组成各向异性的 Janus 微球·······················································································································································刘鸣华(1)5

无定形纳米钙钛矿薄膜：高活性析氧电催化剂······················································································································································································骆静利(1)7

分子筛限域碳点实现超长寿命热活化延迟荧光······················································································································································································刘忠范(1)9

金属有机框架离子交换得到的镍单位点催化剂用于二氧化碳电催化还原····································································································································申文杰(2)113

选择性电催化剂提升使用高浓度甲醇为燃料的 DMFCs 操作性能·····················································································································································庄林(2)115

超小钌原子簇负载 III-V 族氮化物纳米线光催化固氮反应··································································································································································吴凯(2)117

二氧化钛表面光致空穴的转移通道·····································································································································································································申文杰(2)119

非晶态 ZnO 纳米笼的显著表面增强拉曼散射效应···········································································································································································唐智勇(2)121

基于轴向耦合纳米线异质结实现双色单模激光················································································································································································迟力峰(3)227

利用自组装策略调控表面反应动力学································································································································································································迟力峰(3)229

脉冲充电提高锂金属电池稳定性的关键分子机理············································································································································································韩布兴(3)231

基于场效应器件的外场催化调控研究····································································································································································································傅强(3)233

金属有机框架在可见光驱动下高效且性能可调地催化不对称反应················································································································································张铁锐(3)235

三元超细 Pt-Mo-Ni纳米线的设计合成及其电催化乙醇氧化性能··················································································································································刘忠范(4)323

离子液体为溶剂和模板剂合成多级孔金属催化材料········································································································································································刘会贞(4)325

功能化离子液体吸收活化二氧化碳制取甲酸····················································································································································································韩布兴(4)327

17O 固体核磁共振谱学区分不同晶面取向的氧化物纳米晶·····························································································································································侯文华(4)329

石榴石氧化物化学修饰增强聚偏氟乙烯基固态电解质········································································································································································谷林(4)331

TPE 核的螺旋手性·································································································································································································································刘鸣华(5)445

芘二酰亚胺：兼具高电子迁移率和双光子荧光性能的有机半导体················································································································································刘忠范(5)447

基于 CsPb0.9Sn0.1IBr2的全无机钙钛矿太阳能电池展示出效率和稳定性的提升································································································丁黎明，程一兵，唐江(5)449

预组织与协同策略助力离子液体高效可逆捕集低浓度二氧化碳····················································································································································韩布兴(5)451

二维金属性 TaS2的大面积可控制备和超高电催化析氢效率···························································································································································杨金龙(5)453

五级谢尔宾斯基三角形的制备·············································································································································································································刘忠范(6)551

原子精确的金纳米团簇在催化中的配体效应····················································································································································································刘鸣华(6)553

固溶体催化剂实现 CO2高选择性加氢合成甲醇················································································································································································韩布兴(6)555

石墨烯增强锂离子电池铝箔集流体的抗腐蚀性····················································································································································································庄林(6)557

金属纳米颗粒中的单原子穿梭·················································································································································································································李杲(6)559

离子精确“装订”氧化石墨烯膜可用于离子筛分··············································································································································································刘忠范(7)731

金纳米箭的可控生长及其复杂超晶体的自组装··················································································································································································刘鸣华(7)733

二维分子组装的竞争性手性诱导···············································································································································································································吴凯(7)735

全小分子非富勒烯有机太阳电池效率突破 10%··············································································································································································刘忠范(11)1191

用于聚合物太阳电池的低成本高效聚合物给体光伏材料······························································································································································刘忠范(11)1193

紫外光下高度稳定的无机钙钛矿/有机叠层太阳电池·····································································································································································刘忠范(11)1195

Au 单原子的制备及其在 CO 氧化反应中荷电状态的表征·································································································································································张涛(12)1302

Re(0001)上强界面相互作用诱导的石墨烯-碳化物新奇的转变行为·················································································································································吴凯(12)1304

Au(110)面上烷烃 C―H 键活化的构效关系研究·················································································································································································吴凯(12)1306

氧空位依赖的氯氧化铋光催化反应··································································································································································································杨金龙(12)1308

利用金属有机框架铆钉分子催化剂在气液固界面上催化二氧化碳氢化······································································································································韩布兴(12)1310

当期推荐

基于卟啉的新型近红外非富勒烯电子受体分子················································································································································································刘忠范(4)333

Au/TiO2/MoS2等离子体复合光催化剂的制备及其增强光催化产氢活性·······································································································································刘忠范(4)335

染料敏化太阳电池中染料的激发态超快动力学················································································································································································刘忠范(4)337

ConstantTemperaturefromPhaseSpaceViewofEnsemblesofExcitedStates··························································································································LIUShubin(5)455

AnAlternativeApproachtoExtendLevyConstrainedSearchinFockSpacetoNoIntegerElectronNumberinDensityFunctionalTheory·····················································································································································································································································LIUShubin(6)561

通讯

(Fe1-xNix)ZrF6固溶体晶体结构与可调控的热膨胀性质··································································································许家乐，胡磊，王璐，邓金侠，陈骏，邢献然(4)339

萘酰亚胺-卟啉星型电子受体分子的构筑及其在非富勒烯太阳能电池中的应用············································周士超，冯贵涛，夏冬冬，李诚，武永刚，李韦伟(4)344

钙钛矿 CH3NH3PbI3晶体的电化学·······················································································································································杨春和，唐爱伟，滕枫，蒋克健(11)1197

衬底对 N@C60分子电子自旋共振谱的影响·········································································································································································赵烨梁，王兵(12)1312

展望

Perspective:ChemicalInformationEncodedinElectronDensity························································································CONTRERAS-GARCÍAJulia,YANGWeitao(6)567

专论

单个等离子体纳米颗粒在生化分析和生物成像中的应用····························································································································································雷刚，何彦(1)11

基于苝二酰亚胺类非富勒烯受体共混体系凝聚态结构调控···································································································韩杰，梁秋菊，曲轶，刘剑刚，韩艳春(4)391

StructuralEvolutionPatternsofFCC-TypeGoldNanoclusters ················································································································HIGAKITatsuya,JINRongchao(7)755

基于非富勒烯受体的溶液加工型全小分子太阳能电池研究进展······································································································································何畅，侯剑辉(11)1202

综述

层状双金属氢氧化物/石墨烯复合材料及其在电化学能量存储与转换中的应用··············································································································王海燕，石高全(1)22

ZnO 电极修饰层在钙钛矿太阳能电池中的应用···························································································································许利刚，邱伟，陈润锋，张宏梅，黄维(1)36

功能化磁性纳米粒子在乳状液制备及破乳中的应用及作用机制···········································································黄翔峰，刘婉琪，熊永娇，彭开铭，刘佳，陆丽君(1)49

纳米技术在物理刺激诱导肿瘤治疗中的应用探索································································································································································宋雪娇，刘庄(2)123

多功能纳米材料在肿瘤放疗增敏中的应用····························································································································龚林吉，谢佳妮，朱双，谷战军，赵宇亮(2)140

混合价态 Eu(+2,+3)离子激活的单一组分发光材料：设计合成、发光性质及机理························································································梁思思，尚蒙蒙，林君(3)237

核酸适体-纳米材料复合物用于癌症的诊断与靶向治疗研究进展·····················································································白华荣，范换换，张晓兵，陈卓，谭蔚泓(4)348

维度调控策略提升铂基纳米晶氧还原催化研究进展·······························································································骆明川，孙英俊，秦英楠，杨勇，吴冬，郭少军(4)361

锂硫电池用石墨烯基材料的研究进展········································································································································陈克，孙振华，方若翩，李峰，成会明(4)377

基于特殊润湿性材料的油水分离········································································································································李文涛，雍佳乐，杨青，陈烽，方瑶，侯洵(5)456

水系钠离子电池电极材料研究进展············································································································································刘双，邵涟漪，张雪静，陶占良，陈军(6)581

维生素 E 的催化合成路线分析····································································································································································王哲，毛善俊，李浩然，王勇(6)598

多策略可控合成原子精度合金纳米团簇································································································································································郑有坤，姜晖，王雪梅(7)740

绿色催化二氧化碳、炔丙醇和亲核试剂的三组分反应······································································································································周智华，夏书梅，何良年(8)838

二氧化碳和胺催化合成甲酰胺反应研究··················································································································································张玉景，代兴超，王红利，石峰(8)845

二氧化碳多相催化加氢制 C2及以上烃类和醇的研究进展································································································高云楠，刘世桢，赵振清，陶亨聪，孙振宇(8)858

低共熔溶剂：一种应用在混合物分离过程中的绿色溶剂··································································································································侯玉翠，么聪菲，吴卫泽(8)873

石墨炔与锡烯层状体系的形变势和电声耦合及载流子传输理论研究·············································································奚晋扬，中村悠马，赵天琦，王冬，帅志刚(9)961

石墨双炔的合成方法··································································································································································································周劲媛，张锦，刘忠范(9)977

石墨炔的化学修饰及功能化··································································································································································································李勇军，李玉良(9)992

石墨炔结构表征及在光电催化反应中的应用··················································································································································卢秀利，韩莹莹，鲁统部(9)1014

石墨炔在电化学储能器件中的应用······················································································································································神祥艳，何建江，王宁，黄长水(9)1029

石墨二炔及其电子转移增强特性····································································································································赵亚松，张丽娟，齐健，金泉，林凯峰，王丹(9)1048

导电高分子的最近进展···················································································································································································································欧阳建勇(11)1211

钙钛矿太阳能电池中小分子空穴传输材料的研究进展··········································································································································张婧，何有军，闵杰(11)1221

氟化策略：高效有机光伏材料的设计与应用······················································································································································邓丹，周二军，魏志祥(11)1239

基于碳量子点的光电器件应用新进展··································································································································贺平，袁方龙，王子飞，谭占鳌，范楼珍(11)1250

超高真空条件下碱基与金属在 Au(111)表面的相互作用··························································王心怡，谢磊，丁元琪，姚心仪，张弛，孔惠慧，王利坤，许维(12)1321

原子层沉积：一种多相催化剂“自下而上”气相制备新策略······································································································································王恒伟，路军岭(12)1334

论文

水-环己酮-甲基异丁基酮液液相平衡数据的测定与关联·················································································································崔鹏，刘海，于雪敏，夏青，李青松(1)65

不同条件下离体大鼠肝脏线粒体能量代谢微量热分析···································································································袁莲，刘玉娇，何欢，蒋风雷，李会荣，刘义(1)73

QuantifyingElectronicEffectsinQMandQM/MMBiomolecularModelingwiththeFukuiFunction··················································································································································································QIHelenaW.,KARELINAMaria,KULIKHeatherJ.(1)81

微波法制备纳米碳点反应机制与发光机理···········································································刘金龙，林亮珍，胡锦凤，白明洁，陈良贤，魏俊俊，黑立富，李成明(1)92

功能化离子液体修饰多壁碳纳米管固定化 CandidaantarcticlipaseB···································································································相欣然，万晓梅，索红波，胡燚(1)99

富钾正长岩水热分解生成沸石反应热力学····························································································································································刘昶江，马鸿文，张盼(2)168

基于氨基与表面乙烯砜基反应动力学调控配基表面密度·······················································································································程昉，李明洋，何炜，王汉奇(2)177

聚乙烯亚胺对人血清白蛋白的构象和结合能力的影响···········································································································韦邦帜，郭志勇，王帆，黄爱民，马林(2)185

用恒温热重法测定 1-己基-3-甲基咪唑苏氨酸离子液体[C6mim][Thr]蒸汽压和蒸发焓···························································佟静，屈晔，井立强，刘璐，刘春辉(2)194

BondingandReactivityinRB-AsRSystems(R=H,F,OH,CH3,CMe3,CF3,SiF3,BO):SubstituentEffects····································································································································································································GHARAManas,CHATTARAJPratimK.(2)201

EffectofPressureonCesiumIodideBandGap··································································································································CEDILLOAndrés,CORTONAPietro(2)208

双(三氟甲基磺酰)亚胺钠基聚合物电解质在固态钠电池中的性能········································································马强，胡勇胜，李泓，陈立泉，黄学杰，周志彬(2)213

碳布负载的缺氧型Na2Ti3O7纳米带阵列作为高性能柔性钠离子电池负极材料············································································································································张熙悦，黄雅兰，吴树炜，曾银香，于明浩，程发良，卢锡洪，童叶翔(2)219

等离子体引发 CH3OH/NH3偶联反应合成腈类化合物·························································································易颜辉，王旬旬，王丽，闫金辉，张家良，郭洪臣(3)247

符合独立五元环规则的 C100(417)Cl28形成机理的密度泛函理论研究································································································································尹凡华，谭凯(3)256

FukuiFunctionsfortheTemporaryAnionResonanceStatesofBe-,Mg-,andCa-·······························································································MORRISONRobertC.(3)263

Keggin型多酸负载的单原子催化剂(M1/POM,M=Ni,Pd,Pt,Cu,Ag,Au,POM=[PW12O40]3-)活化氮气分子的密度泛函理论计算研究·····························································································································································································································尹玥琪，蒋梦绪，刘春光(3)270

StrengthofIntramolecularHydrogenBonds·······································································································································JIANGXiaoyu,WUWei,MOYirong(3)278

嵌入配位不饱和金属位对多孔芳香骨架材料储氢性能的影响·······························································································吴选军，李磊，彭亮，王叶彤，蔡卫权(3)286

类单晶硅结构 Si(C≡C―C6H4―C≡C)4新材料的力学与光学性质：第一性原理研究·······································································方磊，孙铭骏，曹昕睿，曹泽星(3)296

从能量和信息理论视角理解单取代烷烃的异构化·······················································································································钟爱国，李嵘嵘，洪琴，张杰，陈丹(3)303

基于概念密度泛函理论磷酸酯类反应性物质毒性预测·······································································································丁晓琴，丁俊杰，李大禹，潘里，裴承新(3)314

WhichInformationTheoreticQuantityShouldWeChooseforStericAnalysisofWaterNanoclusters(H2O)n(n=6,32,64)?········································································································································································································································ALIPOURMojtaba(4)407

Au/TiO2/MoS2等离子体复合光催化剂的制备及其增强光催化产氢活性·······························································································杜新华，李阳，殷辉，向全军(4)414

含不同杂原子共轭单元的有机光敏染料的超快发光动力学···················································································································刘娇，霍继存，张敏，董献堆(4)424

点缺陷引起中子辐照 MgO(110)单晶的铁磁性·································································曹梦雄，王兴宇，马亚茹，马春林，周卫平，王晓雄，王海欧，谭伟石(4)437

三氮唑取代杯[4]芳烃配位聚合物的合成与荧光性能·······························································································································韩雪，杨进，刘莹莹，马建方(5)476

RbCl和 CsCl水溶液结构的 X 射线散射及经验势结构精修模拟···············································································周永全，曾我良枝，山口敏男，房艳，房春晖(5)483

PhaseSpaceViewofEnsemblesofExcitedStates ··································································································································································NAGY Ágnes(5)492

自然轨道福井函数和成键活性描述符应用于解释苯硫醌和1,3-二烯的[2+4]和[4+2]环加成反应中的成键机理····················································································································································································闫超咸，杨帆，吴睿智，周大刚，杨兴，周盼盼(5)497

通过价层电子密度分析展现分子电子结构············································································································································································卢天，陈沁雪(5)503

GeneralizedHirshfeldPartitioningwithOrientedandPromotedProatoms ···········································································HEIDAR-ZADEHFarnaz,AYERSPaulW.(5)514

Fukui函数和局域软度应用于亲电加成反应的区位选择性的研究································································朱尊伟，杨巧凤，徐珍珍，赵东霞，樊红军，杨忠志(5)519

ChemicalBondingandInterpretationofTime-DependentElectronicProcesseswithMaximumProbabilityDomains ···················································SAVINAndreas(5)528

AdsorptionofHydrazoicAcidonPristineGraphyneSheet:AComputationalStudy······························································································································································DEBJyotirmoy,PAULDebolina,PEGUDavid,SARKARUtpal(5)537

儿茶素-稀土配合物的合成、表征及抗菌活性······························································································································余康，田翠翠，李霞，廖学品，石碧(5)543

戊酸甲酯高温点火的激波管研究····························································································································卢鹏飞，苟于单，何九宁，李萍，张昌华，李象远(6)618

LevyConstrainedSearchinFockSpace:AnAlternativeApproachtoNonintegerElectronNumber ··························································AYERSPaulW.,LEVYMel(6)625

UnderstandingChemicalReactivityinExtendedSystems:ExploringModelsofChemicalSoftnessinCarbonNanotubes·················································································································································CÁRDENASCarlos,MUÑOZMacarena,CONTRERASJulia,AYERSPaulW.,

GÓMEZTatiana,FUENTEALBAPatricio(6)631

运用密度泛函活性理论的信息论方法研究苯并富烯衍生物的芳香性······························································余东海，荣春英，卢天，DEPROFTFrank，刘述斌(6)639

TheInfluenceoftheExchange-CorrelationFunctionalontheNon-InteractingKineticEnergyandItsImplicationsforOrbital-FreeDensityFunctional Approximations·····················································································································································································FINZELKati,BULTINCKPatrick(6)650

Kohn-ShamDensityMatrixandtheKernelEnergyMethod·················································································································POLKOSNIKWalter,MASSALou(6)656

QuantitativeElectrophilicityMeasures···········································································GONZÁLEZMarcoMartínez,CÁRDENASCarlos,RODRÍGUEZJuanI.,LIUShubin,

HEIDAR-ZADEHFarnaz,MIRANDA-QUINTANARamónAlain,AYERSPaulW.(6)662

MultiplyChargedAnions,MaximumChargeAcceptance,andHigherElectronAffinitiesofMolecules,Superatoms,andClusters····························································································································································································································VONSZENTPÁLYLászló (6)675

ThermodynamicDualDescriptor ··················································································FRANCO-PÉREZMarco,GÁZQUEZJoséL.,AYERSPaulW.,VELAAlberto(6)683

ReactivityofIndolesthroughtheEyesofaCharge-TransferPartitioningAnalysis···························································································································································OROZCO-VALENCIAUlises,GÁZQUEZJoséL.,VELAAlberto(6)692

AnalogiesbetweenDensityFunctionalTheoryResponseKernelsandDerivativesofThermodynamicStateFunctions·······················································································································································································GEERLINGSPaul,DEPROFTFrank,FIASStijn(6)699

聚胺界面修饰改善碳量子点可见光光敏化性能····································································································································李少海，翁波，卢康强，徐艺军(6)708

以金属有机骨架为牺牲模板制备MnOx-CeO2及其催化氧化甲苯性能·······················································································································林雪婷，付名利，贺辉，吴军良，陈礼敏，叶代启，胡芸，王逸凡，WENWilliam(6)719

金纳米团簇在盐酸和十二硫醇刻蚀作用下的原位生长动力学研究·······················································杨丽娜，黄莉，宋雪洋，贺文雪，姜泳，孙治湖，韦世强(7)762

巯基保护的中空金纳米球·········································································································································································································许文武，高嶷(7)770

夹心三明治结构的二十五核银硫簇合物[Ag25(SC6H4Pri)18(dppp)6](CF3SO3)7·CH3CN：结构表征及光学性能························································································································································································谢安，王芝，吴荞宇，程丽萍，骆耿耿，孙頔(7)776

具有精准结构Zr-O及Zr/Ti-O纳米团簇的深共熔溶剂热合成·····································································································································NARAYANAMNagaraju，CHINTAKRINDAKalpana，方伟慧，张磊，张健(7)781

精确控制合成 Au36(SR)24金原子簇(SR=SPh,SC6H4CH3,SCH(CH3)Ph,SC10H7)·····················································································周洋，李志敏，郑凯，李杲(7)786

三苯基膦：转换硫醇保护的纳米粒子成[Au25(PPh3)10(SR)5Cl2]2+·················································祝敏，李漫波，姚传好，夏楠，赵燕，闫楠，廖玲文，伍志鲲(7)792

银镍合金团簇Ag4Ni2(SPhMe2)8(SPhMe2=2,4-二甲基苯硫酚)的合成及其结构表征····································································································································································孙国栋，康熙，金山，李小武，胡大乔，汪恕欣，朱满洲(7)799

Ag7(MBISA)6NanoclustersConjugatedwithQuinacrineforFRET-EnhancedPhotodynamicActivityunderVisibleLightIrradiation···········································································································································TOMINAGAChiaki,HIKOSOUDailo,OSAKAIssey,KAWASAKHideya(7)805

锌-稀土矩形纳米簇的构筑及近红外发光性能··························································································································蒋东梅，薄乐，朱挺，陶俊彬，杨小平(7)812

基于乙醇和铝离子聚集诱导的铜纳米团簇···················································································郭肖红，周影，石利红，张彦，张彩红，董川，张国梅，双少敏(7)818

合成高产率的 Au21(SR)15纳米簇····························································································································任秀清，林欣章，付雪梅，刘超，闫景辉，黄家辉(7)825

八电子 Pd4四面体团簇的电子结构稳定性分析·································································································································································沈艳芳，程龙玖(7)830

二氧化硅包覆的杂多酸在双氧水存在条件下催化氧化甘油·················································袁明明，李迪帆，赵秀阁，马文保，孔康，倪文秀，顾青雯，侯震山(8)886

阴离子功能化大孔树脂用于二氧化硫的多位点高效捕集·························································································贺熙，吕逍雨，樊喜，林文俊，李浩然，王从敏(8)896

低共熔溶剂的热稳定性研究··································································································································陈文君，薛智敏，王晋芳，蒋静云，赵新辉，牟天成(8)904

分子动力学模拟研究外电场对咪唑类离子液体振动谱的影响·········································································································陈文琼，关永吉，张晓萍，邓友全(8)912

小晶粒 ZSM-5 沸石的绿色、经济性合成····················································································································································薛腾，董黎路，张颖，吴海虹(8)920

1-甲氧基乙基-3-甲基咪唑甘氨酸离子液体的物理化学性质的研究·····························································魏杰，董贺新，陈霞，杨宇轩，房大维，关伟，杨家振(8)927

Pitzer 方程应用于离子液体[Cnmim][H2PO4](n=3,4,5,6)溶解焓研究············································································胡之楠，左剑涛，夏美晨，房大维，臧树良(8)933

1-辛基-3-甲基咪唑功能化石墨片负载氧化亚铜催化二氧化碳电还原制乙烯································································································································································宁汇，王文行，毛勤虎，郑诗瑞，杨中学，赵青山，吴明铂(8)938

聚苯乙烯-聚 4-乙烯基吡啶两亲嵌段共聚物在 CO2膨胀液体中的组装行为··················································程晓蒙，焦东霞，梁志豪，魏金金，李宏平，杨俊佼(8)945

离子液体BmmimOAc催化2-芳氨基乙醇与二硫化碳一步缩合合成3-芳基-2-噻唑硫酮··············································································································································································陈必华，ELAGEEDElnazeerH.M.，张永亚，高国华(8)952

基于 3d 元素掺杂的石墨二炔分子传感材料性能调控··························································································································································陈熙，张胜利(9)1061

石墨炔-有机共轭分子复合材料的制备及其储锂性能······································································································································陈彦焕，李教富，刘辉彪(9)1074

氢取代石墨单炔的机械化学合成及其电催化特性································································································································李乔丹，李永，唐佳宁，崔晓莉(9)1080

石墨炔修饰的 ZnO 薄膜紫外探测器·······················································································································································黄志娟，喻志农，李言，王吉政(9)1088

简单的配体改变调控钌配合物催化还原CO2的活性：硼基配体的对位效应和Ru―H键的性质··································································································································································································刘甜，黎军，刘维佳，朱育丹，陆小华(10)1097

EfficientCalculationofAbsorptionSpectrainSolution:ApproachesforSelectingRepresentativeSolventConfigurationsandforReducingtheNumberof ExplicitSolventMolecules ···········································································································································XUEBai,CHENTiannan,SIEPMANNJ.Ilja(10)1106

采用优化的 DFTB 参数对铜(111)表面碳二聚化的分子动力学研究····································································································殷迪，邱宗仰，李湃，李震宇(10)1116

MicroscopicInvestigationofEthyleneCarbonateInterface:AMolecularDynamicsandVibrationalSpectroscopicStudy·················································································································WANGLin,XINLiang,ISHIYAMATatsuya,PENGQiling,YEShen,MORITAAkihiro(10)1124

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聚合物接枝 Janus 纳米片形变的耗散粒子动力学研究·······································································································································陆腾，周永祥，郭洪霞(10)1144

CL-20 热分解反应机理的 ReaxFF 分子动力学模拟············································································································································任春醒，李晓霞，郭力(10)1151

FreeEnergyChangeofMicelleFormationforSodiumDodecylSulfatefromaDispersedStateinSolutiontoCompleteMicellesalongItsAggregation PathwaysEvaluatedbyChemicalSpeciesModelCombinedwithMolecularDynamicsCalculations························································YOSHIINoriyuki,KOMORIMika,KAWADAShinji,TAKABAYASHIHiroaki,FUJIMOTOKazushi,OKAZAKISusumu(10)1163

含偶氮苯主-客体复合物的光致异构化反应对结合能与几何构象的影响····························································································柳平英，刘春艳，刘倩，马晶(10)1171

关于副本交换分子动力学模拟复杂化学反应的研究······························································································································································辛亮，孙淮(10)1179

左旋多巴和N,N-二甲基亚砜共掺杂PEDOT:PSS作为空穴传输层的高性能p-i-n型钙钛矿太阳能电池·······································································································································································································黄鹏，元利刚，李耀文，周祎，宋波(11)1264

基于侧链不对称喹喔啉聚合物的高效非富勒烯太阳电池·············································································袁俊，刘晔，朱灿，沈平，万梅秀，冯柳柳，邹应萍(11)1272

基于无规三元共聚物的非卤溶液加工型高效聚合物太阳能电池·····················································································国霞，凡群平，崔超华，张志国，张茂杰(11)1279

紫外臭氧处理增强溶液法 MoO3薄膜的空穴注入能力··························································································································董丹，闵志远，刘俊，何谷峰(11)1286

钾离子浓度依赖的铅离子稳定 G-四链体构型转化····························································································································于泽，李晓宏，李运超，叶明富(11)1293

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利用原位APXPS与STM研究H2在ZnO(1010)表面的活化······························································································································刘强，韩永，曹云君，李小宝，黄武根，余毅，杨帆，包信和，李毅敏，刘志(12)1366

氧化锌有序结构在 Au(111)和 Cu(111)上的生长····················································································赵新飞，陈浩，吴昊，王睿，崔义，傅强，杨帆，包信和(12)1373

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