molecular orbital calculations using chemical graph theory (Verlag GmbH)
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molecular orbital calculations using chemical graph theory
Molecular Orbital Calculations Using Chemical Graph Theory, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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Average 90 stars, based on 1 article reviews
Molecular Orbital Calculations Using Chemical Graph Theory, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/molecular+orbital+calculations+using+chemical+graph+theory/molecular+orbital+calculations+using+chemical+graph+theory/10__1080_slash_00268976__2024__2307498-130-1-10
Average 90 stars, based on 1 article reviews
molecular orbital calculations using chemical graph theory - by Bioz Stars,
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other:Article Title: Ion aggregation in high salt solutions. II. Spectral graph analysis of water hydrogen-bonding network and ion aggregate structures. Article Snippet: Ion aggregation in high salt solutions.. II.. Spectral graph analysis of water hydrogenbonding network and ion aggregate structures Jun-Ho Choi and Minhaeng Cho Citation: The Journal of Chemical Physics 141, 154502 (2014); doi: 10.1063/1.4897638 View online: http://dx.doi.org/10.1063/1.4897638 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/141/15?ver=pdfcov Published by the AIP Publishing Articles you may be interested in Ion aggregation in high salt solutions: Ion network versus ion cluster J. Chem. Article Title: Matching polynomial coefficients and the Hosoya indices of poly(p-phenylene) graphs Article Snippet: Matching polynomial coefficients and the Hosoya indices of poly(p-phenylene) graphs Tapanendu Ghosh, Sukanya Mondal & Bholanath Mandal To cite this article: Tapanendu Ghosh, Sukanya Mondal & Bholanath Mandal (2018) Matching polynomial coefficients and the Hosoya indices of poly(p-phenylene) graphs, Molecular Physics, 116:3, 361-377, DOI: 10.1080/00268976.2017.1396372 To link to this article: https://doi.org/10.1080/00268976.2017.1396372 Article Title: {X,Y}-Cyclacene Graphs with Next Nearest Neighbor Interactions Article Snippet: ARTICLE HISTORY Received December Accepted February KEYWORDS Cyclacene graphs; eigensolutions; next nearest neighbor (nnn) interactions; total π -electron energy and HOMO–LUMO gap Introduction Cyclacene, also known as cyclopolyacene, is a cylindrical polyacene composed of hexagonal rings, and being the basic units of many important conjugated hydrocarbons, like fullerene, nanotubes, nanotories, etc., it becomes an importantmaterial for experimental and theoretical studies (1–13).. Fairly recently, Tüker andGümüs (14) reviewed in details several properties of both unperturbed and unperturbed cylacenes in the attempts to synthesis such compounds.. The eigensolutions (and hence eigenvalues and eigenvectors) of any graph are important quantities for predicting physicochemical properties of the concerned molecules/systems (15–17). Article Title: Symmetry-adapted linear combinations for the eigenvalues and eigenvectors of reciprocal graphs Article Snippet: Symmetry-adapted linear combinations for the eigenvalues and eigenvectors of reciprocal graphs Tapanendu Ghosh, Sukanya Mondal, Somnath Karmakar & Bholanath Mandal To cite this article: Tapanendu Ghosh, Sukanya Mondal, Somnath Karmakar & Bholanath Mandal (2016): Symmetry-adapted linear combinations for the eigenvalues and eigenvectors of reciprocal graphs, Molecular Physics, DOI: 10.1080/00268976.2016.1229872 To link to this article: http://dx.doi.org/10.1080/00268976.2016.1229872 Article Title: Revisiting Kassman’s path deletion procedure for the eigenvector coefficients of molecular graphs Article Snippet: Kassman’s path deletion procedure for the determination of eigenvector polynomials (EPs) and hence the eigenvector or molecular orbital (MO) coefficients of a molecular graph is revisited with required proofs and illustrations.. As EPs vanish for n-fold degenerate eigenvalues, the calculation of eigenvector (MO) coefficients for such an eigenvalue requires (n-1)-th derivative of each EP.. The eigenvector coefficients for other degenerate eigenvalues are then obtainedby exploiting the inherent symmetry of the molecular graph. Article Title: Practical Tight-Binding Hückel-Like Modeling of Electronic Properties of Saturated Hydrocarbons: On σ-Aromaticity of Cyclopropane and Correlations of Alkane Ionization Energies and Enthalpies of Formation Corrected for Protobranching. Article Snippet: This testing of σ-aromaticity in cyclopropane and protobranching in alkanes via a Hückel-Like Model proposed by Klein and Larson is expedited by mirror-plane fragmentation per the method of McClelland originally developed for conjugated polyenes.. Alkane carbon sp orbitals are represented by edge weighted tetrahedral stellate graphs connected to hydrogen orbitals. 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