Results 1 to 10 of about 115,198 (295)
An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Muhammad Javaid +2 more
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Functional Group Effects on the HOMO–LUMO Gap of g-C3N4 [PDF]
Nanomaterials, 2018 Graphitic carbon nitride (g-C3N4) is a promising semiconductor material which has been widely studied in nanoscience. However, the effect of modifying the performance of g-C3N4 is still under debate. In this communication, we show the size and functional
Zhien Zhang, Wanglai Cen, Yulu Liu
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Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO–LUMO Gap [PDF]
The Journal of Physical Chemistry C, 2022 In this article, we analyze the electronic structure modifications of triphenylamine (TPA), a well-known electron donor molecule widely used in photovoltaics and optoelectronics, upon deposition on Au(111) at a monolayer coverage. A detailed study was carried out by synchrotron radiation-based photoelectron spectroscopy, near-edge X-ray absorption fine
Zhang, Teng +13 more
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Acyclic molecules with greatest HOMO–LUMO separation [PDF]
Discrete Applied Mathematics, 1999 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Zhang, FJ, An, C
core +5 more sources
Selected machine learning of HOMO–LUMO gaps with improved data-efficiency
Materials Advances, 2022 Selected machine learning (SML) relies on prior data classification and leads to improved data-efficiency for modeling molecular electronic properties, such as HOMO–LUMO-gaps.
Mazouin, Bernard +2 more
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Comparison Study of HOMO-LUMO Energy Gaps for Tautomerism of Triazoles in Different Solvents Using Theoretical Calculations [PDF]
NTU Journal of Pure Sciences, 2021 The phenomena of the tautomerism forms of the substituted triazoles compounds which are named [1-A] (5-phenyl-1H-1,2,4-triazol-3-amine), [1-B] (3-phenyl-1H-1,2,4-triazol-5-amine), [2-A] (5-(pyridin-2-yl)-1H-1,2,4-triazol-3-amine), [2-B] (3-(pyridin-2-yl)
Ammar A. Ibrahim +4 more
doaj +3 more sources
The HOMO-LUMO Gap as Discriminator of Biotic from Abiotic Chemistries [PDF]
LifeLow-molecular-mass organic chemicals are widely discussed as potential indicators of life in extraterrestrial habitats. However, demarcation lines between biotic chemicals and abiotic chemicals have been difficult to define. Here, we have analyzed the potential utility of the quantum chemical property, HOMO-LUMO gap (HLG), as a novel proxy variable of ...
Roman Abrosimov, Bernd Moosmann
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Median eigenvalues and the HOMO–LUMO index of graphs
Journal of Combinatorial Theory Series B, 2015 Motivated by the problem about HOMO-LUMO separation that arises in mathematical chemistry, Fowler and Pisanski introduced the notion of the HL-index which measures how large in absolute value may be the median eigenvalues of a graph. In this note we provide rather tight lower and upper bounds on the maximum value of the HL-index among all graphs with ...
Bojan Mohar
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Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene [PDF]
Journal of Materials Chemistry C, 2022 The insertion of phenyl acetylenes at the reactive positions of indeno[1,2-b]fluorene leads to tune its optoelectronic and magnetic properties. Furthermore, its single-molecule conductance has been investigated for the first time.
Raquel Casares +12 more
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Estimation of the HOMO-LUMO Separation [PDF]
Croatica Chemica Acta, 1980 Bounds and approximate topological formulas are derived for the -HOMO-LUMO separation of alternant and non-alternant conjugated hydrocarbons and heteroconjugated systems.
Graovac, A., Gutman, I.
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