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New Oxymederivatives of Perfluorinated 1,3-Diketone: Synthesis, Properties, Studies by DFT and TD-DFT Methods
AbstractA number of hitherto unknown trifluorinated beta-diketone oxymes were obtained by direct nitrosation with sodium nitrite in an acidic medium....
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The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials
AbstractThis study used a series of guaiazulenic substituted azobenzene holding chromophores to utilize them in dye-sensitized solar cells (DSSCs)....
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Effect of cyclodextrins inclusion complexes into absorption and emission spectra of P-methylaminobenzoate derivatives: A DFT and TD-DFT investigation
In this study, density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of methyl 4-aminobenzoate and methyl 4-...
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Exploring the application and simulated TD-DFT of nano hybrid nanocomposite bromocresol green derivatives dye and glycine with titanium oxide nanoparticles
The microstructure of thin films fabricated from a novel TiO 2 –bromocresol green derivatives dye (BcG) and glycine (Gly) hybrid nanocomposite...
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Design a New D-π-A Formation Dyes as Dye-sensitized Solar Cells Applications/ a DFT and TD-DFT Study
Dye-sensitized solar cells (DSSCs) have garnered significant interest among researchers in the field of photovoltaics due to their promising...
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Effect of Seleno-Thiophene π-Linkers on Electronic and Photovoltaic Properties of Boro-Phenothiazine Donors for DSSCs Application: TD-DFT and DFT Methods
AbstractIn this paper, a theoretical study on the electronic and photovoltaic properties are presented for eleven dye-sensitizers and their...
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Evaluation of darrow red–organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies
ContextDensity functional theory (DFT) and time-dependent DFT (TD-DFT) studies of darrow red covalently attached to...
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Enhanced sensing performance of carboxymethyl cellulose sodium to hydrogen sulphide gas and methylene blue dye by constructing CuO@ZnO core/shell heterostructure: A DFT/TD-DFT study
Anthropogenic air and water pollution are two of the world's most serious public health threats, causing around 9 million fatalities each year....
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Atomic electronegativity-dependent intramolecular hydrogen bond and fluorescence characteristics of novel scaffold-based fluorophore: a TD-DFT study
In this work, fluorescent properties and excited-state intramolecular proton transfer (ESIPT) processes of 2,5-bis(benzo[d]thiazol-2-yl)phenol (BTP)...
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Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study
During the study of electrodeposition of nickel, natural coumarins were used as brighteners and caused an improvement in the surface of deposited...
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Modeling of an efficient donor-π-acceptor-π organic solar cell: a first principle study of a hole–electron process by DFT and TD-DFT study
New renewable energy sources, like solar cells, demonstrated to have environmental difficulties, pricing efficiency and other problems. In this...
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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study
DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant Green...
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Optical, photo-physical and photo-stability characterizations of malachite green as a laser dye, combined with TD-DFT simulations
The optical properties of Malachite green (Mg) dye were examined experimentally, including absorption, optical energy gab, refractive index,...
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Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications
Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies...
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Multi-Spectroscopic and TD-DFT Studies on Chromogenic and Fluorogenic Detection of Cyanide in an Aqueous Solution
Different spectroscopic techniques and Density Functional Theory (DFT)/Time-Dependent Density Functional Theory (TDDFT) calculations have been...
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DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2
Due to its distinctive properties and semiconducting characteristics, B 12 N 12 has been the subject of many studies in the field of nanoscience, as it...
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1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications
In this manuscript, we report four series for 1,2,4-triazine derivatives as dye-sensitized solar cells (DSSCs). Density functional theory (DFT)...
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Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight
The effect of different substituents on the electronic spectra and excited state intramolecular hydrogen-bonding interactions of...
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Design high—efficiency organic dyes based on fluorescein toward dye—sensitized solar cells: a DFT/TD-DFT study
The series of dyes derived from the fluorescein “2–(3–hydroxy–6–oxo–6Hxanthene–9–yl) benzoic acid” with introduction of different acceptor functional...
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Design and Synthesis of Novel Fluorescent 2-(aryloxy)-3-(4,5-diaryl)-1H-imidazol-2-yl)quinolines: Solvatochromic, DFT, TD-DFT Studies, COX-1 and COX-2 Inhibition and Antioxidant Properties
The present work focuses on the synthesis of novel heterocycles 2-(aryloxy)-3-(4,5-diaryl-1 H -imidazol-2-yl)quinolines ( 6k - v ) by an effective...
