{"title":"Use of path matrices for a characterization of molecular structures","authors":"M. Randic, Xiaofeng Guo, S. Bobst","doi":"10.1090/dimacs/051/23","DOIUrl":"https://doi.org/10.1090/dimacs/051/23","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":"57 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115209256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We determine the shape of large densest periodic packings of spheres with diierent radii. The density is measured by parametric density and the density deviation, which measures the average diierence between the density of nite and innnite packings. The asymptotic shapes are the Wull{ shapes, which are polytopes and good models for crystal shapes.
{"title":"The Wulff-shape of large periodic sphere packings","authors":"J. Wills","doi":"10.1090/dimacs/051/27","DOIUrl":"https://doi.org/10.1090/dimacs/051/27","url":null,"abstract":"We determine the shape of large densest periodic packings of spheres with diierent radii. The density is measured by parametric density and the density deviation, which measures the average diierence between the density of nite and innnite packings. The asymptotic shapes are the Wull{ shapes, which are polytopes and good models for crystal shapes.","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":"605 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116320977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The Clar and Fries problems for benzenoid hydrocarbons are linear programs","authors":"H. Abeledo, Gary W. Atkinson","doi":"10.1090/dimacs/051/01","DOIUrl":"https://doi.org/10.1090/dimacs/051/01","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114976520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Geometric symmetry and chemical equivalence","authors":"B. Fan, A. Panaye, J. Yao, S. Yuan, J. Doucet","doi":"10.1090/dimacs/051/10","DOIUrl":"https://doi.org/10.1090/dimacs/051/10","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121496599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Geometry and energetics of high genus fullerenes and nanotubes","authors":"H. Maldonado, M. Maldonado","doi":"10.1090/dimacs/051/25","DOIUrl":"https://doi.org/10.1090/dimacs/051/25","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":"54 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129287441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The design of a synthesis strategy in Organic Chemistry rests on the perception of the target molecule. This one has to be perceived from several viewpoints: topology, stereochemistry, functionality... We propose an abstract representation of molecules which describes the topological viewpoint (cycles, carbon chains and their structural relationships). This representation is based on a polynomial algorithm that computes the set of relevant cycles in the molecular graph. This set is equal to the union of all the minimum cycle bases of the graph. The abstract representation is integrated in RESYN, a system for computer-aided organic synthesis planning.
{"title":"An abstract representation for molecular graphs","authors":"P. Vismara, C. Laurenço","doi":"10.1090/dimacs/051/26","DOIUrl":"https://doi.org/10.1090/dimacs/051/26","url":null,"abstract":"The design of a synthesis strategy in Organic Chemistry rests on the perception of the target molecule. This one has to be perceived from several viewpoints: topology, stereochemistry, functionality... We propose an abstract representation of molecules which describes the topological viewpoint (cycles, carbon chains and their structural relationships). This representation is based on a polynomial algorithm that computes the set of relevant cycles in the molecular graph. This set is equal to the union of all the minimum cycle bases of the graph. The abstract representation is integrated in RESYN, a system for computer-aided organic synthesis planning.","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":"30 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125025545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：