Results 11 to 20 of about 24,268 (256)

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
Hao Li, Zhien Zhang, Yulu Liu, Wanglai Cen, Xubiao Luo   +4 more
doaj   +3 more sources

The HOMO-LUMO Gap as Discriminator of Biotic from Abiotic Chemistries [PDF]

Life
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.
Roman Abrosimov, Bernd Moosmann
doaj   +5 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.
Puglia, Carla, Monica de Simone, Grazioli, C., Grazioli, Cesare,, Marcello Coreno, Svensson, P. H. W., Johansson, Fredrik,, Teng Zhang, Albano Cossaro, de Simone, M., Lanzilotto, Valeria,, Zhang, Teng,, Coreno, Marcello, Pamela H. W. Svensson, Brena, Barbara,, Fredrik O. L. Johansson, Valeria Lanzilotto, Ambra Guarnaccio, Zhang, T., Floreano, Luca, Luca Floreano, Svensson, Pamela H. W.,, Floreano, L., Brumboiu, Iulia Emilia,, Iulia Emilia Brumboiu, Puglia, C., Brumboiu, I. E., Svensson, Pamela, Brena, Barbara, Guarnaccio, A., Klára Beranová, Guarnaccio, Ambra,, Beranova, Klara,, Cossaro, Albano, Cesare Grazioli, Barbara Brena, Zhang, Teng, Beranova, Klara, Floreano, Luca,, Johansson, Fredrik, Coreno, M., Grazioli, Cesare, Guarnaccio, Ambra, Coreno, Marcello,, Cossaro, Albano,, Johansson, Fredrik O.L., Lanzilotto, V., de Simone, Monica,, de Simone, Monica, Beranová, K., Brumboiu, Iulia Emilia, and Carla Puglia, Brena, B., Johansson, F. O. L., Lanzilotto, Valeria, Puglia, Carla,, Cossaro, A.   +56 more
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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   +3 more sources

Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems [PDF]

ACS Omega
Thermoelectric materials have garnered significant interest for their potential to efficiently convert waste heat into electrical energy at room temperature without moving parts or harmful emissions. This study investigated the impact of the HOMO–LUMO (H-
Cea, Pilar, Daaoub, Abdalghani, Sangtarash, Sara, Martin Solans, Santiago, Bastante, Pablo, Salthouse, Rebecca J., Solans, Santiago Martin, Martín, Santiago, Bastante Flores, Pablo, Agrait de la Puente, Mario Nicolás, Agrait, Nicolas, Davidson, Ross, Blankevoort, Nickel, Davidson, Ross J., Daaoub, Abdalghani H. S., Batsanov, Andrei S., Sadeghi, Hatef, Bryce, Martin R.   +17 more
core   +2 more sources

Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene [PDF]

, 2022
A direct, efficient and versatile strategy for the modulation of optoelectronic and magnetic properties of indeno[1,2-b]fluorene has been developed. 4-Substituted-2,6-dimethylphenyl acetylene groups placed in the apical carbon of the five-membered rings ...
Edmund Leary, Martín García, Fernando, Martínez-Pinel, Álvaro, Millán, Alba, Casares, Raquel, Alba Millán, Irene R. Márquez, Rodríguez González, Sandra, Cuerva, Juan, Álvaro Martínez-Pinel, Rodríguez-González, Sandra, Sandra Rodríguez-González, González, M. Teresa, Leary, Edmund, Fallaque, Joel, Lezama, Luis, Fallaque, Joel G., Martín, Fernando, Díaz Blanco, Cristina, Raquel Casares, M. Teresa González, Cristina Díaz, Juan M. Cuerva, Díaz, Cristina, Luis Lezama, Márquez, Irene R., Blanco, Víctor, Joel G. Fallaque, González, Maria Teresa, Víctor Blanco, Cuerva, Juan Manuel, Márquez, Irene, Fernando Martín   +32 more
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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

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

, 2022
In calculations based on density functional theory, the "HOMO-LUMO gap" (difference between the highest occupied and lowest unoccupied molecular orbital energies) is often used as a low-cost, ad hoc approximation for the lowest excitation energy. Here we
Stephen, Dale, Leeor, Kronik, Zahed, Hashimi, Tim, Gould   +3 more
core   +2 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 ...
Hameed Saira, Alamer Ahmed, Javaid Muhammad, Ahmad Uzma   +3 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, Ahmed A. Al-Amiery, Rana R. Al-Ani, Yasameen K. Al-Majedy, Furkan Kamil   +4 more
doaj   +1 more source