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Representation of stereochemistry using combinatorial maps 用组合图表示立体化学
Discrete Mathematical Chemistry Pub Date : 1998-03-23 DOI: 10.1090/dimacs/051/09
A. Dietz, C. Fiorio, M. Habib, C. Laurenço
{"title":"Representation of stereochemistry using combinatorial maps","authors":"A. Dietz, C. Fiorio, M. Habib, C. Laurenço","doi":"10.1090/dimacs/051/09","DOIUrl":"https://doi.org/10.1090/dimacs/051/09","url":null,"abstract":"N-dimensional maps are combinatorial models defined for representing the topology of subdivisions of n-dimensional geometric spaces, i.e., the topology of partitions of the spaces into i-dimensional cells (vertices, edges, faces, volumes, etc.; 0≤i≤n) [P. Lienhardt, Internat. J. Comput. Geom. Appl. 4 (1994), no. 3, 275–324; MR1296150 (95h:52029)]. They provide the basis for a simple, uniform, and general computer representation of the relative spatial arrangement of atoms in stereogenic entities. This article illustrates the use of 2-dimensional maps as a non-geometric computer representation of convex polyhedral and polygonal stereogenic entities, thus covering the vast majority of stereochemical atomic configurations, bond conformations, etc.","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1998-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124230377","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}
引用次数: 3
Star sets and star complements in finite graphs: A spectral construction technique 有限图中的星集和星补:一种光谱构造技术
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/24
P. Rowlinson
{"title":"Star sets and star complements in finite graphs: A spectral construction technique","authors":"P. Rowlinson","doi":"10.1090/dimacs/051/24","DOIUrl":"https://doi.org/10.1090/dimacs/051/24","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116080858","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}
引用次数: 16
Enumeration of fusenes to h = 20 fusenes计数到h = 20
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/05
G. Caporossi, P. Hansen, M. Zheng
{"title":"Enumeration of fusenes to h = 20","authors":"G. Caporossi, P. Hansen, M. Zheng","doi":"10.1090/dimacs/051/05","DOIUrl":"https://doi.org/10.1090/dimacs/051/05","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122858031","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}
引用次数: 5
An efficient algorithm for determining fixed bonds and normal components in a bipartite graph 二部图中确定固定键和法向分量的一种有效算法
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/13
Xiaofeng Guo, M. Randic
{"title":"An efficient algorithm for determining fixed bonds and normal components in a bipartite graph","authors":"Xiaofeng Guo, M. Randic","doi":"10.1090/dimacs/051/13","DOIUrl":"https://doi.org/10.1090/dimacs/051/13","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128128234","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}
引用次数: 1
Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory 描述h<s:1> ckel分子轨道理论中与电子电荷有关的若干图不变量的性质
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/06
D. Cvetkovic
{"title":"Characterizing properties of some graph invariants related to electron charges in the Hückel molecular orbital theory","authors":"D. Cvetkovic","doi":"10.1090/dimacs/051/06","DOIUrl":"https://doi.org/10.1090/dimacs/051/06","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131351805","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}
引用次数: 7
Numerical solutions of the Laplace equation in chemical spaces 化学空间中拉普拉斯方程的数值解
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/14
R. Hefferlin
{"title":"Numerical solutions of the Laplace equation in chemical spaces","authors":"R. Hefferlin","doi":"10.1090/dimacs/051/14","DOIUrl":"https://doi.org/10.1090/dimacs/051/14","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129969670","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}
引用次数: 2
Geometrical and combinatorial questions about fullerenes 富勒烯的几何和组合问题
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/19
J. Malkevitch
{"title":"Geometrical and combinatorial questions about fullerenes","authors":"J. Malkevitch","doi":"10.1090/dimacs/051/19","DOIUrl":"https://doi.org/10.1090/dimacs/051/19","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127074003","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}
引用次数: 25
A generalized ring spiral algorithm for coding fullerenes and other cubic polyhedra 富勒烯和其他立方多面体编码的一种广义环螺旋算法
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/12
P. Fowler, T. Pisanski, A. Graovac, J. Žerovnik
{"title":"A generalized ring spiral algorithm for coding fullerenes and other cubic polyhedra","authors":"P. Fowler, T. Pisanski, A. Graovac, J. Žerovnik","doi":"10.1090/dimacs/051/12","DOIUrl":"https://doi.org/10.1090/dimacs/051/12","url":null,"abstract":"The so called ring spiral algorithm is a convenient means for gen erating and representing certain fullerenes and some other cubic poly hedra In Manolopoulos and Fowler presented a fullerene on vertices without a spiral No smaller unspirable fullerene is known In the spring of using computer Gunnar Brinkmann found the smallest cubic polyhedron without a spiral It has only vertices Here we generalize the ring spiral approach in order to obtain a canon ical representation for arbitrary planar cubic polyhedra Some other questions are addressed for instance possible generalization of this method to polyhedra of higher genus and to polyhedra with vertices of arbitrary valency","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122770872","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}
引用次数: 10
Use of graph invariants in QMSA and predictive toxicology 图不变量在QMSA和预测毒理学中的应用
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/02
S. Basak, B. Gute
{"title":"Use of graph invariants in QMSA and predictive toxicology","authors":"S. Basak, B. Gute","doi":"10.1090/dimacs/051/02","DOIUrl":"https://doi.org/10.1090/dimacs/051/02","url":null,"abstract":"","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115673697","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}
引用次数: 5
Discrete mathematics for combinatorial chemistry 组合化学的离散数学
Discrete Mathematical Chemistry Pub Date : 1900-01-01 DOI: 10.1090/dimacs/051/16
A. Kerber, R. Laue, T. Wieland
{"title":"Discrete mathematics for combinatorial chemistry","authors":"A. Kerber, R. Laue, T. Wieland","doi":"10.1090/dimacs/051/16","DOIUrl":"https://doi.org/10.1090/dimacs/051/16","url":null,"abstract":"The aim is a description of discrete mathematics used in a project 1 devoted to the implementation of a software package for the simulation of combinatorial chemistry. A. Hage-dorn contributes to this crossing the interface\" by making helpful remarks on applications of quantum mechanical resonances, which play an important role in chemical reactions. The report of the National Academy is very useful, since it brings a very important eld of applications of all kinds of mathematics into focus, listing","PeriodicalId":145977,"journal":{"name":"Discrete Mathematical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116419205","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}
引用次数: 10
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