Results 1 to 10 of about 17,394 (151)

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   +4 more sources

An estimation of HOMO–LUMO gap for a class of molecular graphs [PDF]

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   +2 more sources

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. [PDF]

J Cheminform, 2022
Choi JY, Zhang P, Mehta K, Blanchard A, Lupo Pasini M.   +4 more
europepmc   +8 more sources

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

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   +2 more sources

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

J Comput Chem
Kumar R, Kar R, Maity DK.
europepmc   +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
Blankevoort N, Bastante P, Davidson RJ, Salthouse RJ, Daaoub AHS, Cea P, Solans SM, Batsanov AS, Sangtarash S, Bryce MR, Agrait N, Sadeghi H.   +11 more
europepmc   +3 more sources

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. [PDF]

J Comput Chem, 2018
Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM.   +5 more
europepmc   +3 more sources

Sequential Ag doping of Au₂₅ ^- atomically precise nanoclusters induces alternating positive and negative shifts of the HOMO-LUMO gap. [PDF]

Chem Sci
Fagan JW, Syed N, Wen W, Hernández HM, Muñoz-Castro A, Johnson CJ.   +5 more
europepmc   +3 more sources

Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures. [PDF]

ACS Omega
Mohamed A, Visco DP, Breimaier K, Bastidas DM.   +3 more
europepmc   +2 more sources