Results 1 to 10 of about 29,763 (158)

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
exaly   +7 more sources

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, Ahmed Mohammed Alamer, Saira Hameed   +2 more
exaly   +3 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, Svensson PHW, Brumboiu IE, Lanzilotto V, Grazioli C, Guarnaccio A, Johansson FOL, Beranová K, Coreno M, de Simone M, Floreano L, Cossaro A, Brena B, Puglia C.   +13 more
europepmc   +9 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   +5 more sources

Selected machine learning of HOMO-LUMO gaps with improved data-efficiency.

Mater Adv, 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 B, Schöpfer AA, von Lilienfeld OA.   +2 more
europepmc   +5 more sources

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
exaly   +3 more sources

Accurate Prediction of HOMO–LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials [PDF]

Journal of Computational Chemistry
Rahul Kar, Rahul Kumar, Dilip K Maity
exaly   +2 more sources

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

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, Sajid Mahmood, Nasir Rasool, Muhammad Ali Hashmi, Muhammad Ammar, Sadaf Mutahir, Kulsoom Ghulam Ali, Muhammad Bilal, Muhammad Nadeem Akhtar, Ghulam Abbas Ashraf   +9 more
doaj   +1 more source

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, Patrick Reiser, Jorge Enrique Olivares Peña, Pascal Friederich, Wolfgang Wenzel   +4 more
doaj   +1 more source

Comparison Study of HOMO-LUMO Energy Gaps for Tautomerism of Triazoles in Different Solvents Using Theoretical Calculations

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, Maher A. Ibrahim, Entesar A. Sulliman, Simaa M. Daood, Ghasan Q. Ismael   +4 more
doaj   +1 more source