前言

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

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

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

石墨炔：從合成到應(yīng)用·················································································································································································劉鳴華，李玉良(9)959

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

苦樂七十年 ·········································································································································································································································李永舫(11)1189

表面物理化學 ·········································································································································································································································吳凱(12)1299

亮點

兩維材料限域催化效應(yīng)及其對金屬表面催化反應(yīng)的調(diào)控······································································································································································胡培君(1)1

層狀 Au/α-MoC 負載催化劑催化低溫水煤氣變換反應(yīng)···············································································································································································吳凱(1)3

乳液界面聚合法制備拓撲結(jié)構(gòu)和化學組成各向異性的 Janus 微球·······················································································································································劉鳴華(1)5

無定形納米鈣鈦礦薄膜：高活性析氧電催化劑······················································································································································································駱靜利(1)7

分子篩限域碳點實現(xiàn)超長壽命熱活化延遲熒光······················································································································································································劉忠范(1)9

金屬有機框架離子交換得到的鎳單位點催化劑用于二氧化碳電催化還原····································································································································申文杰(2)113

選擇性電催化劑提升使用高濃度甲醇為燃料的 DMFCs 操作性能·····················································································································································莊林(2)115

超小釕原子簇負載 III-V 族氮化物納米線光催化固氮反應(yīng)··································································································································································吳凱(2)117

二氧化鈦表面光致空穴的轉(zhuǎn)移通道·····································································································································································································申文杰(2)119

非晶態(tài) ZnO 納米籠的顯著表面增強拉曼散射效應(yīng)···········································································································································································唐智勇(2)121

基于軸向耦合納米線異質(zhì)結(jié)實現(xiàn)雙色單模激光················································································································································································遲力峰(3)227

利用自組裝策略調(diào)控表面反應(yīng)動力學································································································································································································遲力峰(3)229

脈沖充電提高鋰金屬電池穩(wěn)定性的關(guān)鍵分子機理············································································································································································韓布興(3)231

基于場效應(yīng)器件的外場催化調(diào)控研究····································································································································································································傅強(3)233

金屬有機框架在可見光驅(qū)動下高效且性能可調(diào)地催化不對稱反應(yīng)················································································································································張鐵銳(3)235

三元超細 Pt-Mo-Ni納米線的設(shè)計合成及其電催化乙醇氧化性能··················································································································································劉忠范(4)323

離子液體為溶劑和模板劑合成多級孔金屬催化材料········································································································································································劉會貞(4)325

功能化離子液體吸收活化二氧化碳制取甲酸····················································································································································································韓布興(4)327

17O 固體核磁共振譜學區(qū)分不同晶面取向的氧化物納米晶·····························································································································································侯文華(4)329

石榴石氧化物化學修飾增強聚偏氟乙烯基固態(tài)電解質(zhì)········································································································································································谷林(4)331

TPE 核的螺旋手性·································································································································································································································劉鳴華(5)445

芘二酰亞胺：兼具高電子遷移率和雙光子熒光性能的有機半導體················································································································································劉忠范(5)447

基于 CsPb0.9Sn0.1IBr2的全無機鈣鈦礦太陽能電池展示出效率和穩(wěn)定性的提升································································································丁黎明，程一兵，唐江(5)449

預(yù)組織與協(xié)同策略助力離子液體高效可逆捕集低濃度二氧化碳····················································································································································韓布興(5)451

二維金屬性 TaS2的大面積可控制備和超高電催化析氫效率···························································································································································楊金龍(5)453

五級謝爾賓斯基三角形的制備·············································································································································································································劉忠范(6)551

原子精確的金納米團簇在催化中的配體效應(yīng)····················································································································································································劉鳴華(6)553

固溶體催化劑實現(xiàn) CO2高選擇性加氫合成甲醇················································································································································································韓布興(6)555

石墨烯增強鋰離子電池鋁箔集流體的抗腐蝕性····················································································································································································莊林(6)557

金屬納米顆粒中的單原子穿梭·················································································································································································································李杲(6)559

離子精確“裝訂”氧化石墨烯膜可用于離子篩分··············································································································································································劉忠范(7)731

金納米箭的可控生長及其復(fù)雜超晶體的自組裝··················································································································································································劉鳴華(7)733

二維分子組裝的競爭性手性誘導···············································································································································································································吳凱(7)735

全小分子非富勒烯有機太陽電池效率突破 10%··············································································································································································劉忠范(11)1191

用于聚合物太陽電池的低成本高效聚合物給體光伏材料······························································································································································劉忠范(11)1193

紫外光下高度穩(wěn)定的無機鈣鈦礦/有機疊層太陽電池·····································································································································································劉忠范(11)1195

Au 單原子的制備及其在 CO 氧化反應(yīng)中荷電狀態(tài)的表征·································································································································································張濤(12)1302

Re(0001)上強界面相互作用誘導的石墨烯-碳化物新奇的轉(zhuǎn)變行為·················································································································································吳凱(12)1304

Au(110)面上烷烴 C―H 鍵活化的構(gòu)效關(guān)系研究·················································································································································································吳凱(12)1306

氧空位依賴的氯氧化鉍光催化反應(yīng)··································································································································································································楊金龍(12)1308

利用金屬有機框架鉚釘分子催化劑在氣液固界面上催化二氧化碳氫化······································································································································韓布興(12)1310

當期推薦

基于卟啉的新型近紅外非富勒烯電子受體分子················································································································································································劉忠范(4)333

Au/TiO2/MoS2等離子體復(fù)合光催化劑的制備及其增強光催化產(chǎn)氫活性·······································································································································劉忠范(4)335

染料敏化太陽電池中染料的激發(fā)態(tài)超快動力學················································································································································································劉忠范(4)337

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

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

通訊

(Fe1-xNix)ZrF6固溶體晶體結(jié)構(gòu)與可調(diào)控的熱膨脹性質(zhì)··································································································許家樂，胡磊，王璐，鄧金俠，陳駿，邢獻然(4)339

萘酰亞胺-卟啉星型電子受體分子的構(gòu)筑及其在非富勒烯太陽能電池中的應(yīng)用············································周士超，馮貴濤，夏冬冬，李誠，武永剛，李韋偉(4)344

鈣鈦礦 CH3NH3PbI3晶體的電化學·······················································································································································楊春和，唐愛偉，滕楓，蔣克健(11)1197

襯底對 N@C60分子電子自旋共振譜的影響·········································································································································································趙燁梁，王兵(12)1312

展望

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

專論

單個等離子體納米顆粒在生化分析和生物成像中的應(yīng)用····························································································································································雷剛，何彥(1)11

基于苝二酰亞胺類非富勒烯受體共混體系凝聚態(tài)結(jié)構(gòu)調(diào)控···································································································韓杰，梁秋菊，曲軼，劉劍剛，韓艷春(4)391

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

基于非富勒烯受體的溶液加工型全小分子太陽能電池研究進展······································································································································何暢，侯劍輝(11)1202

綜述

層狀雙金屬氫氧化物/石墨烯復(fù)合材料及其在電化學能量存儲與轉(zhuǎn)換中的應(yīng)用··············································································································王海燕，石高全(1)22

ZnO 電極修飾層在鈣鈦礦太陽能電池中的應(yīng)用···························································································································許利剛，邱偉，陳潤鋒，張宏梅，黃維(1)36

功能化磁性納米粒子在乳狀液制備及破乳中的應(yīng)用及作用機制···········································································黃翔峰，劉婉琪，熊永嬌，彭開銘，劉佳，陸麗君(1)49

納米技術(shù)在物理刺激誘導腫瘤治療中的應(yīng)用探索································································································································································宋雪嬌，劉莊(2)123

多功能納米材料在腫瘤放療增敏中的應(yīng)用····························································································································龔林吉，謝佳妮，朱雙，谷戰(zhàn)軍，趙宇亮(2)140

混合價態(tài) Eu(+2,+3)離子激活的單一組分發(fā)光材料：設(shè)計合成、發(fā)光性質(zhì)及機理························································································梁思思，尚蒙蒙，林君(3)237

核酸適體-納米材料復(fù)合物用于癌癥的診斷與靶向治療研究進展·····················································································白華榮，范換換，張曉兵，陳卓，譚蔚泓(4)348

維度調(diào)控策略提升鉑基納米晶氧還原催化研究進展·······························································································駱明川，孫英俊，秦英楠，楊勇，吳冬，郭少軍(4)361

鋰硫電池用石墨烯基材料的研究進展········································································································································陳克，孫振華，方若翩，李峰，成會明(4)377

基于特殊潤濕性材料的油水分離········································································································································李文濤，雍佳樂，楊青，陳烽，方瑤，侯洵(5)456

水系鈉離子電池電極材料研究進展············································································································································劉雙，邵漣漪，張雪靜，陶占良，陳軍(6)581

維生素 E 的催化合成路線分析····································································································································································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納米團簇································································································································································鄭有坤，姜暉，王雪梅(7)740

綠色催化二氧化碳、炔丙醇和親核試劑的三組分反應(yīng)······································································································································周智華，夏書梅，何良年(8)838

二氧化碳和胺催化合成甲酰胺反應(yīng)研究··················································································································································張玉景，代興超，王紅利，石峰(8)845

二氧化碳多相催化加氫制 C2及以上烴類和醇的研究進展································································································高云楠，劉世楨，趙振清，陶亨聰，孫振宇(8)858

低共熔溶劑：一種應(yīng)用在混合物分離過程中的綠色溶劑··································································································································侯玉翠，么聰菲，吳衛(wèi)澤(8)873

石墨炔與錫烯層狀體系的形變勢和電聲耦合及載流子傳輸理論研究·············································································奚晉揚，中村悠馬，趙天琦，王冬，帥志剛(9)961

石墨雙炔的合成方法··································································································································································································周勁媛，張錦，劉忠范(9)977

石墨炔的化學修飾及功能化··································································································································································································李勇軍，李玉良(9)992

石墨炔結(jié)構(gòu)表征及在光電催化反應(yīng)中的應(yīng)用··················································································································································盧秀利，韓瑩瑩，魯統(tǒng)部(9)1014

石墨炔在電化學儲能器件中的應(yīng)用······················································································································································神祥艷，何建江，王寧，黃長水(9)1029

石墨二炔及其電子轉(zhuǎn)移增強特性····································································································································趙亞松，張麗娟，齊健，金泉，林凱峰，王丹(9)1048

導電高分子的最近進展···················································································································································································································歐陽建勇(11)1211

鈣鈦礦太陽能電池中小分子空穴傳輸材料的研究進展··········································································································································張婧，何有軍，閔杰(11)1221

氟化策略：高效有機光伏材料的設(shè)計與應(yīng)用······················································································································································鄧丹，周二軍，魏志祥(11)1239

基于碳量子點的光電器件應(yīng)用新進展··································································································································賀平，袁方龍，王子飛，譚占鰲，范樓珍(11)1250

超高真空條件下堿基與金屬在 Au(111)表面的相互作用··························································王心怡，謝磊，丁元琪，姚心儀，張弛，孔惠慧，王利坤，許維(12)1321

原子層沉積：一種多相催化劑“自下而上”氣相制備新策略······································································································································王恒偉，路軍嶺(12)1334

論文

水-環(huán)己酮-甲基異丁基酮液液相平衡數(shù)據(jù)的測定與關(guān)聯(lián)·················································································································崔鵬，劉海，于雪敏，夏青，李青松(1)65

不同條件下離體大鼠肝臟線粒體能量代謝微量熱分析···································································································袁蓮，劉玉嬌，何歡，蔣風雷，李會榮，劉義(1)73

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

微波法制備納米碳點反應(yīng)機制與發(fā)光機理···········································································劉金龍，林亮珍，胡錦鳳，白明潔，陳良賢，魏俊俊，黑立富，李成明(1)92

功能化離子液體修飾多壁碳納米管固定化 CandidaantarcticlipaseB···································································································相欣然，萬曉梅，索紅波，胡燚(1)99

富鉀正長巖水熱分解生成沸石反應(yīng)熱力學····························································································································································劉昶江，馬鴻文，張盼(2)168

基于氨基與表面乙烯砜基反應(yīng)動力學調(diào)控配基表面密度·······················································································································程昉，李明洋，何煒，王漢奇(2)177

聚乙烯亞胺對人血清白蛋白的構(gòu)象和結(jié)合能力的影響···········································································································韋邦幟，郭志勇，王帆，黃愛民，馬林(2)185

用恒溫熱重法測定 1-己基-3-甲基咪唑蘇氨酸離子液體[C6mim][Thr]蒸汽壓和蒸發(fā)焓···························································佟靜，屈曄，井立強，劉璐，劉春輝(2)194

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

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

雙(三氟甲基磺酰)亞胺鈉基聚合物電解質(zhì)在固態(tài)鈉電池中的性能········································································馬強，胡勇勝，李泓，陳立泉，黃學杰，周志彬(2)213

碳布負載的缺氧型Na2Ti3O7納米帶陣列作為高性能柔性鈉離子電池負極材料············································································································································張熙悅，黃雅蘭，吳樹煒，曾銀香，于明浩，程發(fā)良，盧錫洪，童葉翔(2)219

等離子體引發(fā) CH3OH/NH3偶聯(lián)反應(yīng)合成腈類化合物·························································································易顏輝，王旬旬，王麗，閆金輝，張家良，郭洪臣(3)247

符合獨立五元環(huán)規(guī)則的 C100(417)Cl28形成機理的密度泛函理論研究································································································································尹凡華，譚凱(3)256

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

Keggin型多酸負載的單原子催化劑(M1/POM,M=Ni,Pd,Pt,Cu,Ag,Au,POM=[PW12O40]3-)活化氮氣分子的密度泛函理論計算研究·····························································································································································································································尹玥琪，蔣夢緒，劉春光(3)270

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

嵌入配位不飽和金屬位對多孔芳香骨架材料儲氫性能的影響·······························································································吳選軍，李磊，彭亮，王葉彤，蔡衛(wèi)權(quán)(3)286

類單晶硅結(jié)構(gòu) Si(C≡C―C6H4―C≡C)4新材料的力學與光學性質(zhì)：第一性原理研究·······································································方磊，孫銘駿，曹昕睿，曹澤星(3)296

從能量和信息理論視角理解單取代烷烴的異構(gòu)化·······················································································································鐘愛國，李嶸嶸，洪琴，張杰，陳丹(3)303

基于概念密度泛函理論磷酸酯類反應(yīng)性物質(zhì)毒性預(yù)測·······································································································丁曉琴，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等離子體復(fù)合光催化劑的制備及其增強光催化產(chǎn)氫活性·······························································································杜新華，李陽，殷輝，向全軍(4)414

含不同雜原子共軛單元的有機光敏染料的超快發(fā)光動力學···················································································································劉嬌，霍繼存，張敏，董獻堆(4)424

點缺陷引起中子輻照 MgO(110)單晶的鐵磁性·································································曹夢雄，王興宇，馬亞茹，馬春林，周衛(wèi)平，王曉雄，王海歐，譚偉石(4)437

三氮唑取代杯[4]芳烴配位聚合物的合成與熒光性能·······························································································································韓雪，楊進，劉瑩瑩，馬建方(5)476

RbCl和 CsCl水溶液結(jié)構(gòu)的 X 射線散射及經(jīng)驗勢結(jié)構(gòu)精修模擬···············································································周永全，曾我良枝，山口敏男，房艷，房春暉(5)483

PhaseSpaceViewofEnsemblesofExcitedStates ··································································································································································NAGY ágnes(5)492

自然軌道福井函數(shù)和成鍵活性描述符應(yīng)用于解釋苯硫醌和1,3-二烯的[2+4]和[4+2]環(huán)加成反應(yīng)中的成鍵機理····················································································································································································閆超咸，楊帆，吳睿智，周大剛，楊興，周盼盼(5)497

通過價層電子密度分析展現(xiàn)分子電子結(jié)構(gòu)············································································································································································盧天，陳沁雪(5)503

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

Fukui函數(shù)和局域軟度應(yīng)用于親電加成反應(yīng)的區(qū)位選擇性的研究································································朱尊偉，楊巧鳳，徐珍珍，趙東霞，樊紅軍，楊忠志(5)519

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

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

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

戊酸甲酯高溫點火的激波管研究····························································································································盧鵬飛，茍于單，何九寧，李萍，張昌華，李象遠(6)618

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

UnderstandingChemicalReactivityinExtendedSystems:ExploringModelsofChemicalSoftnessinCarbonNanotubes·················································································································································CáRDENASCarlos,MU?OZMacarena,CONTRERASJulia,AYERSPaulW.,

GóMEZTatiana,FUENTEALBAPatricio(6)631

運用密度泛函活性理論的信息論方法研究苯并富烯衍生物的芳香性······························································余東海，榮春英，盧天，DEPROFTFrank，劉述斌(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

聚胺界面修飾改善碳量子點可見光光敏化性能····································································································································李少海，翁波，盧康強，徐藝軍(6)708

以金屬有機骨架為犧牲模板制備MnOx-CeO2及其催化氧化甲苯性能·······················································································································林雪婷，付名利，賀輝，吳軍良，陳禮敏，葉代啟，胡蕓，王逸凡，WENWilliam(6)719

金納米團簇在鹽酸和十二硫醇刻蝕作用下的原位生長動力學研究·······················································楊麗娜，黃莉，宋雪洋，賀文雪，姜泳，孫治湖，韋世強(7)762

巰基保護的中空金納米球·········································································································································································································許文武，高嶷(7)770

夾心三明治結(jié)構(gòu)的二十五核銀硫簇合物[Ag25(SC6H4Pri)18(dppp)6](CF3SO3)7·CH3CN：結(jié)構(gòu)表征及光學性能························································································································································································謝安，王芝，吳蕎宇，程麗萍，駱耿耿，孫頔(7)776

具有精準結(jié)構(gòu)Zr-O及Zr/Ti-O納米團簇的深共熔溶劑熱合成·····································································································································NARAYANAMNagaraju，CHINTAKRINDAKalpana，方偉慧，張磊，張健(7)781

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

三苯基膦：轉(zhuǎn)換硫醇保護的納米粒子成[Au25(PPh3)10(SR)5Cl2]2+·················································祝敏，李漫波，姚傳好，夏楠，趙燕，閆楠，廖玲文，伍志鯤(7)792

銀鎳合金團簇Ag4Ni2(SPhMe2)8(SPhMe2=2,4-二甲基苯硫酚)的合成及其結(jié)構(gòu)表征····································································································································································孫國棟，康熙，金山，李小武，胡大喬，汪恕欣，朱滿洲(7)799

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

鋅-稀土矩形納米簇的構(gòu)筑及近紅外發(fā)光性能··························································································································蔣東梅，薄樂，朱挺，陶俊彬，楊小平(7)812

基于乙醇和鋁離子聚集誘導的銅納米團簇···················································································郭肖紅，周影，石利紅，張彥，張彩紅，董川，張國梅，雙少敏(7)818

合成高產(chǎn)率的 Au21(SR)15納米簇····························································································································任秀清，林欣章，付雪梅，劉超，閆景輝，黃家輝(7)825

八電子 Pd4四面體團簇的電子結(jié)構(gòu)穩(wěn)定性分析·································································································································································沈艷芳，程龍玖(7)830

二氧化硅包覆的雜多酸在雙氧水存在條件下催化氧化甘油·················································袁明明，李迪帆，趙秀閣，馬文保，孔康，倪文秀，顧青雯，侯震山(8)886

陰離子功能化大孔樹脂用于二氧化硫的多位點高效捕集·························································································賀熙，呂逍雨，樊喜，林文俊，李浩然，王從敏(8)896

低共熔溶劑的熱穩(wěn)定性研究··································································································································陳文君，薛智敏，王晉芳，蔣靜云，趙新輝，牟天成(8)904

分子動力學模擬研究外電場對咪唑類離子液體振動譜的影響·········································································································陳文瓊，關(guān)永吉，張曉萍，鄧友全(8)912

小晶粒 ZSM-5 沸石的綠色、經(jīng)濟性合成····················································································································································薛騰，董黎路，張穎，吳海虹(8)920

1-甲氧基乙基-3-甲基咪唑甘氨酸離子液體的物理化學性質(zhì)的研究·····························································魏杰，董賀新，陳霞，楊宇軒，房大維，關(guān)偉，楊家振(8)927

Pitzer 方程應(yīng)用于離子液體[Cnmim][H2PO4](n=3,4,5,6)溶解焓研究············································································胡之楠，左劍濤，夏美晨，房大維，臧樹良(8)933

1-辛基-3-甲基咪唑功能化石墨片負載氧化亞銅催化二氧化碳電還原制乙烯································································································································································寧匯，王文行，毛勤虎，鄭詩瑞，楊中學，趙青山，吳明鉑(8)938

聚苯乙烯-聚 4-乙烯基吡啶兩親嵌段共聚物在 CO2膨脹液體中的組裝行為··················································程曉蒙，焦東霞，梁志豪，魏金金，李宏平，楊俊佼(8)945

離子液體BmmimOAc催化2-芳氨基乙醇與二硫化碳一步縮合合成3-芳基-2-噻唑硫酮··············································································································································································陳必華，ELAGEEDElnazeerH.M.，張永亞，高國華(8)952

基于 3d 元素摻雜的石墨二炔分子傳感材料性能調(diào)控··························································································································································陳熙，張勝利(9)1061

石墨炔-有機共軛分子復(fù)合材料的制備及其儲鋰性能······································································································································陳彥煥，李教富，劉輝彪(9)1074

氫取代石墨單炔的機械化學合成及其電催化特性································································································································李喬丹，李永，唐佳寧，崔曉莉(9)1080

石墨炔修飾的 ZnO 薄膜紫外探測器·······················································································································································黃志娟，喻志農(nóng)，李言，王吉政(9)1088

簡單的配體改變調(diào)控釕配合物催化還原CO2的活性：硼基配體的對位效應(yīng)和Ru―H鍵的性質(zhì)··································································································································································································劉甜，黎軍，劉維佳，朱育丹，陸小華(10)1097

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

采用優(yōu)化的 DFTB 參數(shù)對銅(111)表面碳二聚化的分子動力學研究····································································································殷迪，邱宗仰，李湃，李震宇(10)1116

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

氣體分子在二維石墨烯納米孔中的選擇性滲透特性······················································································································································孫成珍，白博峰(10)1136

聚合物接枝 Janus 納米片形變的耗散粒子動力學研究·······································································································································陸騰，周永祥，郭洪霞(10)1144

CL-20 熱分解反應(yīng)機理的 ReaxFF 分子動力學模擬············································································································································任春醒，李曉霞，郭力(10)1151

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

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