Results 31 to 40 of about 24,331 (288)
HOMO–LUMO gaps for sub-graphenic and sub-buckytubic species [PDF]
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2015 Many physico-chemical parameters of molecules are determined by or are dependent upon their HOMO–LUMO gaps, as has become of special interest for conjugated-carbon nano-structures obtained from graphene and its congeners. Here, we deduce an elegant yet simple upper-bound estimate to the HOMO–LUMO gaps for such molecular π
Douglas J. Klein, Yujun Yang, Dong Ye
openaire +1 more source
Journal of the Turkish Chemical Society, Section A: Chemistry, 2018 In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science ...
Rachid Kacimi +3 more
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Computational study of some potential inhibitors of COVID‐19: A DFT analysis
Quantitative Biology, 2022 Background There is an urgent demand of drug or therapy to control the COVID‐19. Until July 22, 2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million.
Prabhat Ranjan +2 more
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eXPRESS Polymer Letters, 2009 The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
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Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands
Bulletin of the Chemical Society of Ethiopia, 2014 In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
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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
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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
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Advanced Engineering Materials, EarlyView.This study reports the development of antibacterial ceramic scaffolds derived from natural bovine bone. The bones were processed through sequential boiling and hydrogen peroxide treatment to remove organic matter, producing porous, mineral‐rich scaffolds.
Mohamad Hassan Taherian +6 more
wiley +1 more source
Computational study of the energy gap of benzenoid hydrocarbons through topological descriptors [PDF]
, 2023 LAUREA MAGISTRALELa comprensione del legame tra le caratteristiche topologiche e le proprietà elettroniche dei materiali è di primaria importanza. In questa Tesi, l’analisi è focalizzata sul gap HOMO-LUMO di idrocarburi benzenoidi aromatici, che sono ...
D'Ausilio, Noemi Carol
core
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
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