Results 61 to 70 of about 17,394 (151)

Selected Machine Learning of HOMO-LUMO gaps with Improved Data-Efficiency [PDF]

, 2021
Bernard Mazouin, Alexandre Alain Schöpfer, O. Anatole von Lilienfeld   +2 more
openalex   +1 more source

Impact of ZnO Decoration on Electronic Properties of Alkyl Substituted Thiophene–Carbazole Copolymer

Materials Open
This study analyzes the impact of zinc oxide (ZnO) decoration on the structure, stability and electronic properties of the alkyl-substituted thiophene-vinyl carbazole (3-MeTH-VCZ) copolymer, employing density functional theory (DFT)-based quantum ...
S. Pooja, S. Anurag, K. Rachana, S. Reena   +3 more
doaj   +1 more source

SYNTHESIS AND CHARACTERISATION OF SOME NEW TIN METAL COMPLEXES [SnX2L 1-10] WITH MACROCYCLIC LIGANDS: PHOTOELECTRON STUDY and HOMO-LUMO GAP

, 2023
Jyoti Singh, Rahul Kanaoujiya, Amit Jaiswal, Anil Kumar Pal, Meenakshi, Shekhar Srivastava   +5 more
openalex   +1 more source

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

Kaitlin Slicker, Aidan Delgado, Jingwei Jiang, Weichen Tang, Adam L. Cronin, Raymond Blackwell, Steven G. Louie, Felix R. Fischer   +7 more
openalex   +1 more source

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

, 2017
Sunewang R. Wang, Merle Arrowsmith, Julian Böhnke, Holger Braunschweig, Theresa Dellermann, Rian D. Dewhurst, Hauke Kelch, Ivo Krummenacher, James D. Mattock, Jonas H. Müssig, Torsten Thiess, Alfredo Vargas, Jiji Zhang   +12 more
openalex   +2 more sources

Toward the Synthetic Control of the HOMO−LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations

, 2010
Alvaro Muñoz‐Castro, Desmond MacLeod‐Carey, Cesar Morales‐Verdejo, I. Chávez, Juan M. Manríquez, Ramiro Arratia‐Pérez   +5 more
openalex   +2 more sources

The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?

, 2018
Joaquı́n Barroso-Flores
openalex   +2 more sources

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

Jonathan W. Fagan, Naveed Syed, Wangshu Wen, Hanna Morales Hernández, Christopher J. Johnson   +4 more
openalex   +1 more source

On construction of upper and lower bounds for the HOMO-LUMO spectral gap

, 2018
Soña Pavlíková, Daniel Ševčovič
openalex   +1 more source

Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO Gap. [PDF]

ACS Omega, 2017
Morisawa Y, Tachibana S, Ikehata A, Yang T, Ehara M, Ozaki Y.   +5 more
europepmc   +1 more source