Results 1 to 10 of about 24,331 (288)
Functional Group Effects on the HOMO⁻LUMO Gap of g-C₃N₄. [PDF]
Nanomaterials (Basel), 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 group effects on the g-C3N4 using density functional theory (DFT) calculations. It was found that a
Li H, Zhang Z, Liu Y, Cen W, Luo X.
europepmc +6 more sources
The HOMO-LUMO Gap as Discriminator of Biotic from Abiotic Chemistries. [PDF]
Life (Basel)Low-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 ...
Abrosimov R, Moosmann B.
europepmc +9 more sources
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap. [PDF]
J Phys Chem C Nanomater Interfaces, 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 T +13 more
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An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 Abstract For any simple connected graph G of order n , having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ
Saira Hameed +2 more
exaly +3 more sources
HOMO–LUMO Gaps and Molecular Structures of Polycyclic Aromatic Hydrocarbons in Soot Formation [PDF]
Frontiers in Mechanical Engineering, 2021 A large number of PAH molecules is collected from recent literature. The HOMO-LUMO gap value of PAHs was computed at the level of B3LYP/6-311+G (d,p). The gap values lie in the range of 0.64–6.59 eV. It is found that the gap values of all PAH molecules exhibit a size dependency to some extent.
Dongping Chen
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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
core +8 more sources
On construction of upper and lower bounds for the HOMO-LUMO spectral gap
Numerical Algebra, Control and Optimization, 2019 In this paper we study spectral properties of graphs which are constructed from two given invertible graphs by bridging them over a bipartite graph. We analyze the so-called HOMO-LUMO spectral gap which is the difference between the smallest positive and largest negative eigenvalue of the adjacency matrix of a graph.
Sona Pavlikova, Daniel Sevcovic
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Accurate Prediction of HOMO–LUMO Gap Using DFT Functional and Application to Next‐Generation Organic Telluro[n]Helicenes Materials [PDF]
Journal of Computational ChemistryRahul Kar, Dilip K Maity, Rahul Kumar
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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
doaj +1 more source
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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