返回
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown

Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown

ID：81816794

大小：5.41 MB

页数：24页

时间：2022-06-27

Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第1页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第2页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第3页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第4页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第5页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第6页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第7页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第8页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第9页
Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown_第10页
资源描述：

《Molecular Fluorophores Self-Organize into C-dot Seeds and Incorporate into C-dot Structures - Langer et al. - Unknown - Unknown》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。

1、SupportinginformationToMolecularFluorophoresSelf-OrganizeintoC-dotSeedsandIncorporateintoC-dotStructuresMichalLanger,MarkétaPaloncýová,MiroslavMedved’,MichalOtyepkaRegionalCentreofAdvancedTechnologiesandMaterials,DepartmentofPhysicalChemistry,FacultyofScience,PalackýUniversityOlomouc,17.listopa

2、du12,77146Olomouc,CzechRepublicForcefieldTopologyandparametersofIPCAanionforMDsimulationswerederivedaccordingtogeneralized1amberforcefield(GAFF)schemebyaprotocoldescribedinourpreviouspublication(seealsoMethods2sectioninthemaintext).ElectrostaticpotentialwascalculatedatHF/6-31++Glevelonthegeomet

3、ryoptimizedatthesameleveloftheory.TheRESPpartialchargesweresubsequentlyassignedby3Antechambertool.AssignmentofatomtypestoatomswasdonewithtleapfromAMBERsoftware456package.Finally,topologyinAmberformatwastranslatedtoGROMACSformatbyAcPypetool.2TopologyandparametersofneutralIPCAweretakenfromourprev

4、iouspublication.SchemeS1.StructuresofnegativelychargedIPCA(anion)andneutralIPCA(5-oxo-1,2,3,5-tetrahydroimidazo-[1,2-α]-pyridine-7-carboxylicacid).NumbersrefertotheassignedRESPpartialatomiccharges.Coloringscheme:cyan-carbon;red-oxygen;lightblue-nitrogen;white-hydrogens.S1TableS1:Compositionofsi

5、mulationboxeswithnumbersofPAHlayers,numberofIPCAsandwater7molecules,sizesoflargestPAHlayer,figurescorrespondingtotherespectivesystem.SimulaLargestBoxIPCAIPCAtionC-dotlayeredgeWaterdimensionsFigure(-1)(0)lengthsize(#rings)(nm)(ns)1-2,S1,None0500108947.4×7.0×6.7200S74layers620073026.1×6.1×6.12001

6、,3,S8IPCA9layers6100107537.4×7.0×6.72001,S10-11(-1)S16-17,6layers615083606.5×6.5×6.5200S20,S215layers35038705.0×5.0×5.01004,S15None0050109297.4×7.0×6.7200S2-S5,S74layers602073096.2×6.2×6.2200S9IPCA9layers6010107667.4×7.0×6.7200S12(0)6layers601583606.5×6.5×6.5200S19-215layers30538705.0×5.0×5.010

7、0S189layers60082806.5×6.5×6.52004,S13PAH5layers30039105.0×5.0×5.0100S14Thesesimulationswerealsoperformedattemperature473Kandpressure15.5bar.Methods:8–11Symmetry-adaptedperturbationtheory(SAPT)calculations:12TheSAPTapproachatthezer

当前文档最多预览五页，下载文档查看全文

此文档下载收益归作者所有

当前文档最多预览五页，下载文档查看全文
温馨提示：
1. 部分包含数学公式或PPT动画的文件，查看预览时可能会显示错乱或异常，文件下载后无此问题，请放心下载。
2. 本文档由用户上传，版权归属用户，天天文库负责整理代发布。如果您对本文档版权有争议请及时联系客服。
3. 下载前请仔细阅读文档内容，确认文档内容符合您的需求后进行下载，若出现内容与标题不符可向本站投诉处理。
4. 下载文档时可能由于网络波动等原因无法下载或下载错误，付费完成后未能成功下载的用户请联系客服处理。