Results 1 to 10 of about 2,181 (114)
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 ...
Saira Hameed +2 more
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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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Functional Group Effects on the HOMO–LUMO Gap of g-C3N4
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
Hao Li, Zhien Zhang, Yulu Liu
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Crystals, 2022 Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations.
Adeel Mubarik +9 more
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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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Accurate GW frontier orbital energies of 134 kilo molecules
Scientific Data, 2023 HOMO and LUMO energies are critical molecular properties that typically require high accuracy computations for practical applicability. Until now, a comprehensive dataset containing sufficiently accurate HOMO and LUMO energies has been unavailable.
Artem Fediai +4 more
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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
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Vietnam Journal of Science, Technology and Engineering, 2023 In this study, the molecular structure, vibrational frequencies, and atom-in-molecule (AIM) analysis of the benzoic acid monomer and dimer were investigated.
Tan Trung Truong +4 more
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Chemistry, 2022 Quinoidal oligothiophenes have received considerable attention as interesting platforms with remarkable amphoteric redox behavior associated with their diradical character increasing with the conjugation lengths.
Yasi Dai +5 more
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Study the Pollutants Chlorophenols: Electronic and Physical Properties Relationship [PDF]
Engineering and Technology Journal, 2016 Geometrical optimization and electronic structure of chlorophenols were researched by DFT (B3LYP) utilizing a 3-21G basis set. We have likewise researched the aggregate electronic properties, Highest occupied molecular orbital (HOMO), lowest unoccupied ...
Abdul Hameed M.J. Al Obaidy +4 more
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