前言
ChemicalConceptsfromDensityFunctionalTheory ····································································································································LIUShubin,ZHANGXiaojuan(6)563
TowardAtomicallyPreciseNanoclustersandNanoparticles ··················································································································································JINRongchao(7)737
GreenChemistry ··································································································································································································HANBuxing(8)837
石墨炔:從合成到應用·················································································································································································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及其對金屬表面催化反應的調控······································································································································································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···············································································································································································吳凱(1)3
乳液界面聚合法制備拓撲結構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··································································································································································吳凱(2)117
二氧化鈦表面光致空穴的轉移通道·····································································································································································································申文杰(2)119
非晶態 ZnO 納米籠的顯著表面增強拉曼散射效應···········································································································································································唐智勇(2)121
基于軸向耦合納米線異質結實現雙色單模激光················································································································································································遲力峰(3)227
利用自組裝策略調控表面反應動力學································································································································································································遲力峰(3)229
脈沖充電提高鋰金屬電池穩定性的關鍵分子機理············································································································································································韓布興(3)231
基于場效應器件的外場催化調控研究····································································································································································································傅強(3)233
金屬有機框架在可見光驅動下高效且性能可調地催化不對稱反應················································································································································張鐵銳(3)235
三元超細 Pt-Mo-Ni納米線的設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電解質········································································································································································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定性的提升································································································丁黎明,程一兵,唐江(5)449
預組織與協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····················································································································································································劉鳴華(6)553
固溶體催化劑實現 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 氧化反應中荷電狀態的表征·································································································································································張濤(12)1302
Re(0001)上強界面相互作用誘導的石墨烯-碳化物新奇的轉變行為·················································································································································吳凱(12)1304
Au(110)面上烷烴 C―H 鍵活化的構效關系研究·················································································································································································吳凱(12)1306
氧空位依賴的氯氧化鉍光催化反應··································································································································································································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等離子體復合光催化劑的制備及其增強光催化產氫活性·······································································································································劉忠范(4)335
染料敏化太陽電池中染料的激發態超快動力學················································································································································································劉忠范(4)337
ConstantTemperaturefromPhaseSpaceViewofEnsemblesofExcitedStates··························································································································LIUShubin(5)455
AnAlternativeApproachtoExtendLevyConstrainedSearchinFockSpacetoNoIntegerElectronNumberinDensityFunctionalTheory·····················································································································································································································································LIUShubin(6)561
通訊
(Fe1-xNix)ZrF6固溶體晶體結構與可調控的熱膨脹性質··································································································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筑及其在非富勒烯太陽能電池中的應用············································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結構調控···································································································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/石墨烯復合材料及其在電化學能量存儲與轉換中的應用··············································································································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
納米技術在物理刺激誘導腫瘤治療中的應用探索································································································································································宋雪嬌,劉莊(2)123
多功能納米材料在腫瘤放療增敏中的應用····························································································································龔林吉,謝佳妮,朱雙,谷戰軍,趙宇亮(2)140
混合價態 Eu(+2,+3)離子激活的單一組分發光材料:設計合成、發光性質及機理························································································梁思思,尚蒙蒙,林君(3)237
核酸適體-納米材料復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······································································································································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:一種應用在混合物分離過程中的綠色溶劑··································································································································侯玉翠,么聰菲,吳衛澤(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
石墨炔結構表征及在光電催化反應中的應用··················································································································································盧秀利,韓瑩瑩,魯統部(9)1014
石墨炔在電化學儲能器件中的應用······················································································································································神祥艷,何建江,王寧,黃長水(9)1029
石墨二炔及其電子轉移增強特性····································································································································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計與應用······················································································································································鄧丹,周二軍,魏志祥(11)1239
基于碳量子點的光電器件應用新進展··································································································································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-環己酮-甲基異丁基酮液液相平衡數據的測定與關聯·················································································································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機制與發光機理···········································································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動力學調控配基表面密度·······················································································································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象和結合能力的影響···········································································································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在固態鈉電池中的性能········································································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,程發良,盧錫洪,童葉翔(2)219
等離子體引發 CH3OH/NH3偶聯反應合成腈類化合物·························································································易顏輝,王旬旬,王麗,閆金輝,張家良,郭洪臣(3)247
符合獨立五元環規則的 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,蔡衛權(3)286
類單晶硅結構 Si(C≡C―C6H4―C≡C)4新材料的力學與光學性質: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性物質毒性預測·······································································································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等離子體復合光催化劑的制備及其增強光催化產氫活性·······························································································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水溶液結構的 X 射線散射及經驗勢結構精修模擬···············································································周永全,曾我良枝,山口敏男,房艷,房春暉(5)483
PhaseSpaceViewofEnsemblesofExcitedStates ··································································································································································NAGY ágnes(5)492
自然軌道福井函數和成鍵活性描述符應用于解釋苯硫醌和1,3-二烯的[2+4]和[4+2]環加成反應中的成鍵機理····················································································································································································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分子電子結構············································································································································································盧天,陳沁雪(5)503
GeneralizedHirshfeldPartitioningwithOrientedandPromotedProatoms ···········································································HEIDAR-ZADEHFarnaz,AYERSPaulW.(5)514
Fukui函數和局域軟度應用于親電加成反應的區位選擇性的研究································································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
夾心三明治結構的二十五核銀硫簇合物[Ag25(SC6H4Pri)18(dppp)6](CF3SO3)7·CH3CN:結構表征及光學性能························································································································································································謝安,王芝,吳蕎宇,程麗萍,駱耿耿,孫頔(7)776
具有精準結構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)的合成及其結構表征····································································································································································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筑及近紅外發光性能··························································································································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構穩定性分析·································································································································································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,關永吉,張曉萍,鄧友全(8)912
小晶粒 ZSM-5 沸石的綠色、經濟性合成····················································································································································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的研究·····························································魏杰,董賀新,陳霞,楊宇軒,房大維,關偉,楊家振(8)927
Pitzer 方程應用于離子液體[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控··························································································································································陳熙,張勝利(9)1061
石墨炔-有機共軛分子復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,李言,王吉政(9)1088
簡單的配體改變調控釕配合物催化還原CO2的活性:硼基配體的對位效應和Ru―H鍵的性質··································································································································································································劉甜,黎軍,劉維佳,朱育丹,陸小華(10)1097
EfficientCalculationofAbsorptionSpectrainSolution:ApproachesforSelectingRepresentativeSolventConfigurationsandforReducingtheNumberof ExplicitSolventMolecules ···········································································································································XUEBai,CHENTiannan,SIEPMANNJ.Ilja(10)1106
采用優化的 DFTB 參數對銅(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
含偶氮苯主-客體復合物的光致異構化反應對結合能與幾何構象的影響····························································································柳平英,劉春艷,劉倩,馬晶(10)1171
關于副本交換分子動力學模擬復雜化學反應的研究······························································································································································辛亮,孫淮(10)1179
左旋多巴和N,N-二甲基亞砜共摻雜PEDOT:PSS作為空穴傳輸層的高性能p-i-n型鈣鈦礦太陽能電池·······································································································································································································黃鵬,元利剛,李耀文,周祎,宋波(11)1264
基于側鏈不對稱喹喔啉聚合物的高效非富勒烯太陽電池·············································································袁俊,劉曄,朱燦,沈平,萬梅秀,馮柳柳,鄒應萍(11)1272
基于無規三元共聚物的非鹵溶液加工型高效聚合物太陽能電池·····················································································國霞,凡群平,崔超華,張志國,張茂杰(11)1279
紫外臭氧處理增強溶液法 MoO3薄膜的空穴注入能力··························································································································董丹,閔志遠,劉俊,何谷峰(11)1286
鉀離子濃度依賴的鉛離子穩定 G-四鏈體構型轉化····························································································································于澤,李曉宏,李運超,葉明富(11)1293
O2和 CO 在 Ni(111)表面的吸附活化····································································································································································段園,陳明樹,萬惠霖(12)1358
利用原位APXPS與STM研究H2在ZnO(1010)表面的活化······························································································································劉強,韓永,曹云君,李小寶,黃武根,余毅,楊帆,包信和,李毅敏,劉志(12)1366
氧化鋅有序結構在 Au(111)和 Cu(111)上的生長····················································································趙新飛,陳浩,吳昊,王睿,崔義,傅強,楊帆,包信和(12)1373
Ca 摻雜的 CeO2模型催化劑的形貌和電子結構及其與 CO2分子的相互作用························································王巖,李雄,胡善瑋,徐倩,鞠煥鑫,朱俊發(12)1381
CO 與蜜勒胺自組裝膜協同作用制備 Au 單原子及多原子物種········································································································································黃麗麗,邵翔(12)1390
NiS-Ni3S2樹狀異質結陣列在析氧反應中的應用············································································································羅盼,孫芳,鄧菊,許海濤,張慧娟,王煜(12)1397
特邀述評
優秀青年科學基金資助管理工作綜述··································································································································································雷驚雷,彭浩南,高飛雪(1)108