Results 11 to 20 of about 307,150 (283)
Topology and stability of conjugated hydrocarbons: The dependence of total π-electron energy on molecular topology [PDF]
Journal of the Serbian Chemical Society, 2005 In spite of the fact that research on the mathematical properties of the total π-electron energy E (as computed by means of the Hückel molecular orbital approximation) started already in the 1940s, many results in this area have been obtained also in the
Gutman Ivan
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The total π-electron energy saga: Continuation [PDF]
Kragujevac Journal of ScienceThe total π-electron energy, as calculated within the Hückel molecular orbital approximation, is a much studied quantum chemical characteristics of unsaturated conjugated compounds. Its theory, together with that of its modification called "graph energy",
Gutman Ivan
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No Hückel graph is hyperenergetic [PDF]
Journal of the Serbian Chemical Society, 2000 If G is a molecular graph with n vertices and if λ1, λ2, ..., λn are its eigenvalues, then the energy of G is equal to E(G) = |λ1| + |λ2|+ ... + |λn|. If E(G) > 2n - 2, then G is said to be hyperenergetic.
Gutman I. +4 more
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DOPANT EFFECT ON PHENALENE BANDGAP CONTROL: A HÜCKEL MOLECULAR ORBITAL PERSPECTIVE
Química Nova, 2021 In this study, we investigate the effects of nitrogen and boron dopants on the properties of phenalene/phenalenyl systems based on the Hückel theory by using the Hueckel Molecular Orbital software. The dopants configurations are graphitic, pyridinic, and
Muhammad A Irham +3 more
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Stability of bicalicene isomers: A topological study [PDF]
Journal of the Serbian Chemical Society, 2016 Bicalicene is the conjugated hydrocarbon obtained by joining two calicene fragments. This can be done in two different ways, thus resulting in two bicalicene isomers (tentatively referred to as cis and trans).
Gutman Ivan
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Electron-state control of carbon nanotubes by space and encapsulated fullerenes [PDF]
, 2003 We report total-energy electronic structure calculations that provide energetics of encapsulation of various fullerenes in carbon nanotubes and electronic structures of resulting carbon peapods.
Okada Susumu +3 more
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The Hall rule in fluoranthene-type benzenoid hydrocarbons [PDF]
Journal of the Serbian Chemical Society, 2008 The applicability of the Hall rule (linear relation between the total π-electron energy and the number of Kekulé structures) was investigated in the case of fluoranthene-type benzenoid hydrocarbons. It was found that the originnal Hall rule is not obeyed,
Đurđević Jelena +2 more
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Interwall interaction and electronic structure of double-walled BN nanotubes [PDF]
, 2002 We report first-principles total-energy electronic-structure calculations that provide energetics and electronic structures of double-walled BN nanotubes, (n,0)@(15,0) and (m,0)@(20,0). We find that the most favorable double-walled nanotubes studied here
Okada Susumu +3 more
core +1 more source
A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
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Controllable pi junction in a Josephson quantum-dot device with molecular spin [PDF]
, 2007 We consider a model for a single molecule with a large frozen spin sandwiched in between two BCS superconductors at equilibrium, and show that this system has a $\pi$ junction behavior at low temperature.
71 +42 more
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