Results 1 to 10 of about 114,906 (245)

A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

Momento, 2020
Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer
Haci Baykara, Peter Iza, Ximena P. Zarate, Adriana A. Alvarado   +3 more
doaj   +1 more source

Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]

مجلة جامعة الانبار للعلوم الصرفة
Density functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
doaj   +1 more source

Facile Synthesis of 5-Aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki Cross-Coupling Reactions, Their Electronic and Nonlinear Optical Properties through DFT Calculations

Molecules, 2021
Synthesis of 5-aryl-N-(pyrazin-2-yl)thiophene-2-carboxamides (4a–4n) by a Suzuki cross-coupling reaction of 5-bromo-N-(pyrazin-2-yl)thiophene-2-carboxamide (3) with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article.
Gulraiz Ahmad, Nasir Rasool, Adeel Mubarik, Ameer Fawad Zahoor, Muhammad Ali Hashmi, Muhammad Zubair, Muhammad Bilal, Mohamed Hussien, Muhammad Saeed Akhtar, Sajjad Haider   +9 more
doaj   +1 more source

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
doaj   +1 more source

Electro-physical properties of GaAs nanoscopic clusters

Chemical Physics Impact, 2022
The electric current through the Cu-GaAs-Cu nanoclusters and their quasi-bandgap widths (HOMO-LUMO differences) are calculated. The ab initio electron propagator theory (Green-Keldysh functions formalism) is implemented for the calculations (that has ...
Aleksey A. Kletsov, Alexander I. Mikhailov, Evgeny G. Glukhovskoy, Anton V. Kalmykov   +3 more
doaj   +1 more source

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
doaj   +1 more source

A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons [PDF]

Журнал нано- та електронної фізики, 2016
We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as
I.K. Petrushenko
doaj   +1 more source

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

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

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, Tayeb Abram, Lahcen Bejjit, Mohammed Bouachrine   +3 more
doaj   +1 more source

Deep Learning-Driven Molecular Generation and Electrochemical Property Prediction for Optimal Electrolyte Additive Design

Applied Sciences
Recently, generative models have rapidly advanced and are being applied to various domains beyond vision and large language models (LLMs). In the field of chemistry and molecular generation, deep learning-based models are increasingly utilized to reduce ...
Dongryun Yoon, Jaekyu Lee, Sangyub Lee
doaj   +1 more source