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分类	共搜索到 1386 个相关话题(最多显示前5000个)	作者	最后发表

文献求助	General applications of density functional theory in ... ShiwenDuGeneralapplicationsofdensityfunctionaltheoryinphotocatalysisChineseJournalofCatalysis20241-36https://www.sciencedirect.com/science/article/abs/pii/S1872206724600069	十号先生	2025-11-15 03:14
文献求助	Density functional theory studies on molecular structure,... M.Prabhaharan,A.R.Prabakaran,S.Srinivasan,S.GunasekaranDensityfunctionaltheorystudiesonmolecularstructure,...	和气生才	2025-11-08 02:11
文献求助	求助JCP文献一篇 104107https://doi.org/10.1063/5.0137226https://pubs.aip.org/aip/jcp/article-abstract/158/10/104107/2881411/Classical-density-functional-theory-for?redirectedFrom=fulltext	sdzd	2025-09-05 04:55
文献求助	Density Functional Theory and X-ray Investigations of P-and ... AndrzejWierzbickiDensityFunctionalTheoryandX-rayInvestigationsofP-andM-HexamethyleneTriperoxideDiamineandItsDialdehydeDerivativeTheJournalofPhysicalChemistryA20011-10...	风中你的味道	2025-06-25 03:45
文献求助	Density functional theory calculations onthe solvatochromism... JingHuang,YueyueLvandJiayiWuDensityfunctionaltheorycalculationsonthesolvatochromismofcovalentorganicframeworkPy-TTclustercompoundsPROCEEDINGSOFTHEROYALSOCIETYAMATHEMATICAL,...	hugo351100	2025-05-01 03:41
文献求助	Density functional theory study on sensing properties of g-C... Nachimuthu,S(Nachimuthu,Santhanamoorthi)[1];Kuo,YH(Kuo,Yi-Hui)[1];Khanh,DH(Khanh,DangHoai)[1];Zhu,ZJ(Zhu,Zhan-Jun)[1];Jiang,JC(Jiang,Jyh-Chiang)...	lizhi8172	2025-04-02 02:52
文献求助	Density functional theory study of H2O adsorption on ... Deng,ZB(Deng,Zheng-bin)[1],[2],[3],[4];Tong,X(Tong,Xiong)[4],[5];Huang,LY(Huang,Ling-yun)[4],[5];Xie,X(Xie,Xian)[4],[5]DensityfunctionaltheorystudyofH2...	白鸥123456	2025-02-10 01:07
文献求助	Density functional theory study on reaction mechanisms of Co... DensityfunctionaltheorystudyonreactionmechanismsofCo(tbu2DAD)2forareaselective-atomiclayerdepositionofCofilmsonmetalsurfacesANickolas，XLang，PandeySumeetWAshburnNickolas;...	520njdxhyd	2024-12-02 01:46
外文书籍求助	求助外文书Density Functional Theory:A Practical Introduction DavidS.Sholl,JaniceA.SteckelDensityFunctionalTheory:APracticalIntroductionJohnWiley&Sons,Inc.2009https://onlinelibrary.wiley.com/doi/book/10.1002/9780470447710238PDF且可复制...	lyalm	2024-11-24 10:52
文献求助完结子版	Photoluminescence and density functional theory analysis of ...	xueguy	2024-10-25 01:39
文献求助	补充材料-Density Functional Theory Investigation of the ... DensityFunctionalTheoryInvestigationoftheBiocatalyticMechanismsofpH-DrivenBiomimeticBehaviorinCeO2补充材料-DensityFunctionalTheoryInvestigationoftheBiocatalyticMechanismsofpH-...	guoguoshl	2024-09-02 08:37
文献求助	First‐principles Density Functional Theory Elucidation of ... H.Guo,S.G.KangandS.G.LeeFirst‐\principlesDensityFunctionalTheoryElucidationoftheHydrogenEvolutionReactiononTM‐\promotedTiC2(TM=Fe,Co,Ni,Cu,Ru,Rh,Pd,Ag,Os,Ir,Pt,and…...	zhuziqiang	2024-08-17 09:52
文献求助	Density functional theory calculations on the structures and... ZhiLi,Jia-congLi,Shu-qiYang,Jia-...	lizhi8172	2024-06-21 05:36
文献求助	PCP-SAFT Density Functional Theory as a much-improved ... V.M.Sermouda,G.D.Barbosaa,E.doA.Soaresa,L.H.deOliveirac,M.V.Pereirac,P.A.Arroyoc,A.G.BarretoJr.b,F.W.TavaresabPCP-SAFTDensityFunctionalTheoryasamuch-...	xwl196	2024-03-12 02:42
文献求助	Density Functional Theory(DFT)Simulation of Microsurface P HaoWu&HaibinZuoDensityFunctionalTheory(DFT)SimulationofMicrosurfacePropertiesofFeOMaterialsProcessingFundamentals20242024pp227–237...	Liangz0324	2024-02-20 01:57
外文书籍求助	求Wiley出版的新书一本，有链接，谢谢。 APracticalIntroduction,2ndEditionWileyDecember2022https://www.wiley.com/en-cn/Density+Functional+Theory%3A+A+Practical+Introduction%2C+2nd+Edition-p-9781119840886224PDF且可复制...	huai	2023-11-17 01:43
文献求助	文献求助：Advances in the density functional theory(DFT)... LeiMao,YimingZou,RongYang,ChaojiangFan,XinDong,YinglinYan,LishengZhong,YunhuaXuAdvancesinthedensityfunctionaltheory(DFT)calculationoflithium-...	北海沙漠	2023-09-17 02:42
文献求助	Density functional theory study on the selective capping of ... Khumaini,Khabib;Hidayat,Romel;Mayangsari,TirtaRona;Chowdhury,Tanzia;Kim,Hye-Lee;Lee,Sang-Ick;Lee,Won-...	frmd2206	2023-08-30 03:32
文献求助	body self-interaction in density functional theory StefanoFalletta*andAlfredoPasquarelloPolaronsfreefrommany-bodyself-interactionindensityfunctionaltheoryPhys.Rev.B106,125119Phys.Rev.B106,1251192022Vol.106,Iss.12—15September...	granular258	2023-04-09 02:42
文献求助完结子版	Machine learning and density functional theory！ RyanPederson,BhupaleeKalita,KieronBurkeMachinelearninganddensityfunctionaltheorynaturereviewsphysics2022NatRevPhys4,357–358(2022)....	Liangz0324	2023-02-02 03:19
文献求助	A density functional theory study on the performance of ... [2]FeiZhao,YangWang,LihuaKangAdensityfunctionaltheorystudyontheperformanceofgrapheneandN-dopedgraphenesupportedAu3...	刚刚好2019	2022-11-18 06:46
有机交流	密度泛函理论计算（Density functional theory）各位大神，请问在哪可以做密度泛函理论计算（Densityfunctionaltheory），可以合作，可以有偿，也可以公对公。还望各路大神私信和我联系	相忘于少年	2022-07-21 12:23
文献求助	求助Density Functional Theory studies on interactions of ... LeonardoM.daCostaDensityFunctionalTheorystudiesoninteractionsofphosphorylligandswithapentaaquaCa2+complex:BondinteractionanalysisComputationalandTheoreticalChemistry2012Volume...	maoxiao	2022-06-18 12:12
文献求助	求助Density functional theory analysis of the effect of ... HusainAdamjiDensityfunctionaltheoryanalysisoftheeffectofstructuralconfigurationsonthestabilityofGaAsBicompoundsComputationalMaterialsScience2020Volume173,15February2020,109401...	maoxiao	2022-06-10 02:50
文献求助	Flow line of density functional theory in heterogeneous ... BinghuaJing,JuanLi,ChunyangNie,JunhuiZhou,DidiLi&ZhiminAoFlowlineofdensityfunctionaltheoryinheterogeneouspersulfate-basedadvancedoxidationprocessesforpollutantdegradation:...	秦王YL	2022-06-08 03:43