Results 11 to 20 of about 27,503 (307)

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   +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

Engineering Small HOMO-LUMO Gaps in Polycyclic Aromatic Hydrocarbons with Topologically Protected States. [PDF]

Nano Lett
Slicker K, Delgado A, Jiang J, Tang W, Cronin A, Blackwell RE, Louie SG, Fischer FR.   +7 more
europepmc   +3 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   +3 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

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

Engineering a Small HOMO–LUMO Gap and Intramolecular C−H Borylation by Diborene/Anthracene Orbital Intercalation

Angewandte Chemie - International Edition, 2017
Sunewang R Wang, Merle Arrowsmith, Holger Braunschweig   +2 more
exaly   +3 more sources

Trans Influence and Substituent Effects on the HOMO-LUMO Energy Gap and Stokes Shift in Ru Mono-Diimine Derivatives. [PDF]

J Mol Struct, 2019
AlAbbad S, Sardot T, Lekashvili O, Decato D, Lelj F, Alexander Ross JB, Rosenberg E.   +6 more
europepmc   +3 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

Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (E)-N'-(3-hy-droxy-4-meth-oxy-benzyl-idene)nicotinohydrazide monohydrate. [PDF]

Acta Crystallogr E Crystallogr Commun, 2019
Sivajeyanthi P, Edison B, Balasubramani K, Premkumar G, Swu T.   +4 more
europepmc   +3 more sources