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Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis
This study describes the effect of ethanol on the vibrational modes of ortho-aminobenzoic
acid (OABA) using Raman and FTIR spectroscopy. The intermolecular interactions between …
acid (OABA) using Raman and FTIR spectroscopy. The intermolecular interactions between …
Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study
Metal-organic framework (MOF) has been widely applied in photocatalysis, which is
significant for addressing energy crises and environmental issues. Based on density …
significant for addressing energy crises and environmental issues. Based on density …
Theoretical investigation of the stability, reactivity, and the interaction of methyl-substituted peridinium-based ionic liquids
This research work focuses on the reactivity<? index value=" reactivity"?>, stability<? index
value=" stability"?>, and electronic interaction of pyridinium hydrogen nitrate (PHN)-based …
value=" stability"?>, and electronic interaction of pyridinium hydrogen nitrate (PHN)-based …
Designing benzothiadiazole based highly efficient non-fullerene acceptor molecules for organic solar cells
QQ Afzal, K Jaffar, M Ans, J Rafique, J Iqbal… - Polymer, 2022 - Elsevier
This research is carried out to investigate photovoltaic characteristics of the six modified
molecules derived from benzothiadiazole core-based reference molecule JY5, using four …
molecules derived from benzothiadiazole core-based reference molecule JY5, using four …
[HTML][HTML] Hydrogen bonding interactions between Hibiscetin and ethanol/water: DFT studies on structure and topologies
C Ragi, K Muraleedharan - Chemical Physics Impact, 2024 - Elsevier
The therapeutic effects of the plant Hibiscus sabdariffa are attributed significantly to the
flavonoid Hibiscetin. Water and ethanol are frequently used as solvents in the extraction of …
flavonoid Hibiscetin. Water and ethanol are frequently used as solvents in the extraction of …
Recovering Valuable Chemicals from Polypropylene Waste via a Mild Catalyst-Free Hydrothermal Process
Waste polypropylene (PP) presents a significant environmental challenge, owing to its
refractory nature and inert C–C backbone. In this study, we introduce a practical chemical …
refractory nature and inert C–C backbone. In this study, we introduce a practical chemical …
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation
Dye-sensitized solar cells (DSSCs) have attracted widespread attention due to their unique
features. In the present work, molecular engineered triphenylamine based dyes featuring …
features. In the present work, molecular engineered triphenylamine based dyes featuring …
Investigation of the structural and optoelectronic characteristics in coumarin-based dye-sensitized solar cells, both in isolation and with TiO2 adsorption
SM Bouzzine, A Abdelaaziz, F Zaid, M Hamidi… - Computational Materials …, 2024 - Elsevier
In this study, six novel organic dyes derived from coumarin have been formulated by limiting
the rotation of bithiophene through the introduction of substituents, namely NCH 3, Si (CH 3) …
the rotation of bithiophene through the introduction of substituents, namely NCH 3, Si (CH 3) …
Nonlinear optical materials: predicting the first-order molecular hyperpolarizability of organic molecular structures
Experimental nonlinear optics (NLO) is usually expensive due to the high-end photonics and
electronic devices needed to perform experiments such as incoherent second harmonic …
electronic devices needed to perform experiments such as incoherent second harmonic …
DFT study on the electronic properties, spectroscopic profile, and biological activity of 2-Amino-5-trifluoromethyl-1, 3, 4-thiadiazole with anticancer properties
Extensive investigation on the molecular and electronic structure of 2-amino-5-
trifluoromethyl-1, 3, 4-thiadiazole in the ground state and in the first excited state has been …
trifluoromethyl-1, 3, 4-thiadiazole in the ground state and in the first excited state has been …