Results 31 to 40 of about 1,676,724 (246)
Polyenes with maximum HOMO-LUMO gap
, 2001 On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO-LUMO gap is a 'comb' in which each vertex of a backbone carries a single
Fowler P. W. +3 more
core +1 more source
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 +19 more
core +1 more source
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) +10 more
core +1 more source
Molecular Oncology, EarlyView.This study identifies ARHGAP5, in addition to the frequently mutated ARHGAP35, as significantly mutated in endometrial cancer. Mutations in both genes co‐occur and are associated with their correlated downregulation. Functional CRISPR studies show that both paralogs regulate similar pathways, including actin cytoskeleton organization.
Mathilde Pinault +12 more
wiley +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
Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1
FEBS Open Bio, EarlyView.The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn +2 more
wiley +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 +2 more
core +3 more sources
Ring and Linear Structures of CdTe Clusters
Quantum ReportsWe 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 +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 +2 more
doaj +1 more source