Results 31 to 40 of about 1,676,625 (151)

Energy Level Modulation of HOMO, LUMO, and Band‐Gap in Conjugated Polymers for Organic Photovoltaic Applications [PDF]

, 2013
To devise a reliable strategy for achieving specific HOMO and LUMO energy level modulation via alternating donor‐acceptor monomer units, we investigate a series of conjugated polymers (CPs) in which the electron withdrawing power of the acceptor group is
Yutaka Ie, Elizabeth W. Coir, Bong‐Gi Kim, Chen, Chelsea, Hashemi, Hossein, Aso, Yoshio, Kim, Bong‐gi, Kieffer, John, Hossein Hashemi, Xiao Ma, Chelsea Chen, Green, Peter F., Yoshio Aso, Jinsang Kim, Kim, Jinsang, Coir, Elizabeth W., Peter F. Green, John Kieffer, Ie, Yutaka, Ma, Xiao   +19 more
core   +1 more source

Strategic Development of Dielectric Strength Prediction Protocol for Perfluorocarbon and Nonperfluorocarbon Compounds

Applied Sciences, 2023
Predicting the dielectric strengths of organic compounds is critical for identifying potential insulating gases. However, experimental evaluation techniques are time-consuming, and current computational protocols are limited in scope.
Min Kyu Choi, Ki Chul Kim
doaj   +1 more source

Frontier molecular orbitals (HOMO and LUMO) diagram.

, 2023
Frontier molecular orbitals (HOMO and LUMO) diagram.
Nobendu Mukerjee (12152507), Shopnil Akash (13866545), Ajoy Kumer (9352503), Md. A. K. Azad (17137905), Farjana Islam Aovi (17137902), Md. Mominur Rahman (11837861), Imren Bayıl (17137908), Rohit Sharma (286462), Summya Rashid (9286749), Md. Rezaul Islam (16614411), Unesco Chakma (13244336)   +10 more
core   +1 more source

Investigation of Nickle Nanoclusters Properties by Density Functional Theory [PDF]

International Journal of New Chemistry, 2018
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT).
Aram Ghaempanah, Darioush Sharafie
doaj   +1 more source

Differences in crystal structure geometries affect HOMO–LUMO gap values of nitroaromatic molecules

The influence of small geometrical variations on the HOMO–LUMO gap values of selected nitroaromatic high-energy molecules was investigated. Molecular geometries were extracted from the Cambridge Structural Database and used for quantum-chemical ...
Veljković, Dušan, Medaković, Vesna B., Veljković, Ivana   +2 more
core   +3 more sources

Ring and Linear Structures of CdTe Clusters

Quantum Reports
We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard ...
Andrii Kashuba, Ihor Semkiv, Myron Rudysh, Hryhorii Ilchuk, Pavlo Shchepanskyi   +4 more
doaj   +1 more source

STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH

Medžiagotyra, 2015
The realistic structures of CuO, CuO2 and Cu2O were completely optimized using density functional theory approach. The different structures were optimized to study the structural stability, dipole moment, point symmetry, HOMO-LUMO gap, ionization ...
Chandiramouli RAMANATHAN, Sriram SUBRAMANIAN, Rubalya VALANTINA   +2 more
doaj   +1 more source

AI-Powered Energy Gap Prediction in Carbon-Doped 2D Materials: Harnessing Behler-Parrinello Descriptors for High-Density Systems [PDF]

Nanoscale and Advanced Materials
In this work, we explore the electronic properties of carbon-doped hexagonal boron nitride (h-BN) flakes using machine learning (ML) techniques. Hexagonal boron nitride is a widely studied 2D material with exceptional mechanical, thermal, and electronic ...
Nasim Hassani, Mehdi Neek-Amal
doaj   +1 more source

Computational study of optical properties, and enantioselective synthesis of di-substituted esters of hydantoic and thiohydantoic acids

Zanco Journal of Pure and Applied Sciences, 2020
     The title compounds with different optically active substituted ester of hydantoic and thiohydantoic were synthesized by the reaction of corresponding enantio-pure amino acids methyl ester hydrochloride with phenylisocyanate/thiocyanate in the ...
Hiwa Omer Ahmad
doaj   +3 more sources

Computational evaluation of triphenylimidazole-coumarin-3-carboxylic acid derivatives as potential sensitizers for dye sensitized solar cells

Discover Chemistry
Triphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman, Richard K. Adeleke, Bolatito E. Olanipekun, Olusola O. James   +3 more
doaj   +1 more source