The determination of point groups from imprecise molecular geometries

DOI10.1007/S10910-021-01302-XMaRDI QIDQ2072222zbMATH OpenOpenAlexWikidataFDO

Authors P. J. Knowles

Publication date 26 January 2022

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1007/s10910-021-01302-x

zbMATH Keywords

symmetrymolecular structurepoint group

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• On two methods for computing the non-rigid group of molecules
• Unassigned distance geometry and molecular conformation problems
• scientific article; zbMATH DE number 977799
• Pattern Search Methods for User-Provided Points: Application to Molecular Geometry Problems
• Distance geometry for realistic molecular conformations
• scientific article; zbMATH DE number 970245
• scientific article; zbMATH DE number 1488003
• scientific article; zbMATH DE number 1335472
• The discretizable molecular distance geometry problem
• Determination of unknown molecular properties in molecular spaces

Cites work

• scientific article; zbMATH DE number 5060482 (Why is no real title available?)
• Continuous symmetry measures. VI: The relations between polyhedral point-group/subgroup symmetries
• Continuous symmetry measures: A note in proof of the folding/unfolding method
• Generalized chirality and symmetry deficiency

Cited in

(4)

• An application of geometrical isometries in non-planar molecules
• Might molecular symmetry operations exist ``partially?
• Improved algorithms for symmetry analysis: structure preserving permutations
• scientific article; zbMATH DE number 7380482 (Why is no real title available?)

Describes a project that uses

Uses Software

• Symmetrizer
• MOLPRO

This page was built for publication: The determination of point groups from imprecise molecular geometries

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2072222)