Enumeration and 3D representation of the stereo-isomers of alkane molecules

DOI10.1016/J.JSC.2004.04.009MaRDI QIDQ2456599zbMATHOpenAlexFDO

Authors Nik Lygeros, Paul-Valère Marchand, Marc Massot

Publication date 19 October 2007

Published in Journal of Symbolic Computation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jsc.2004.04.009

zbMATH Keywords

computer algebraalkane moleculesChemical enumerationstereo-isomers

Mathematics Subject Classification ID

Enumerative combinatorics (05A99) Applications of graph theory (05C90) Symbolic computation and algebraic computation (68W30) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cited in

(14)

• scientific article; zbMATH DE number 5383188 (Why is no real title available?)
• scientific article; zbMATH DE number 1919519 (Why is no real title available?)
• Numbers of asymmetric and pseudoasymmetric centers in enumeration of achiral and chiral alkanes of given carbon contents
• An old graph theoretical\,-\,chemical problem that has now been solved: The enumeration of alkane isomers.
• Efficient enumeration of stereoisomers of tree structured molecules using dynamic programming
• Enumerating Stereoisomers of Tree Structured Molecules Using Dynamic Programming
• Quantum algebraic-combinatoric study of the conformational properties of n-alkanes. II
• Enumeration of isomers of alkylcyclopropanes by means of alkyl 1,1-biradicals
• Enumeration of constitutional isomers of methyl alkanes by means of alkyl biradicals: equivalence of odd and even isomer series of symmetrical methyl alkanes
• scientific article; zbMATH DE number 5251307 (Why is no real title available?)
• Enumeration of isomers of alkylcyclobutadienes by means of alkyl 1,1,1-triradicals
• Enumeration of alkanes as stereoisomers
• The form of the rate constant for elementary reactions at equilibrium from MD: framework and proposals for thermokinetics
• Combinatorial enumeration of three-dimensional trees as stereochemical models of alkanes: An approach based on Fujita's proligand method and dual recognition as uninuclear and binuclear promolecules

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