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Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6–311 + + G(d,p) basis sets
Rare sugars are monosaccharides with tremendous potential for applications in pharmaceutical, cosmetics, nutraceutical, and flavors industries. The...
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A B3LYP/DFT Study on the Structure Activity Relationship for Benzimidazole Derivatives in Water Solution
AbstractIn this article, a theoretical chemical study on 41 benzimidazole derivatives compounds used to treat osteoporosis was performed in water...
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A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties
ContextThe in-depth understanding about the stability of chemical bonds in energetic compounds plays a central role for molecular design and...
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Synthesis and Characterization of New Oxime Ligand and Its Cu(II) Complex: DFT Calculations, in Vitro Antibacterial Activity, Drug-Likeness Properties, and Molecular Docking Studies
AbstractIn this study, 1,2-phenylenediamine-bis(isonitrosomethoxy- p -tolil keton) ligand and its Cu metal complex were synthesized and its structure...
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Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs
ContextDye-sensitized solar cells (DSSCs) have displayed huge potential in inexpensive, efficient, and clean solar energy technology. In this work,...
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Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells
ContextThe work described in this section uses DFT/TD-DFT/B3LYP/6-31G (d,p) (density functional theory and time-dependent density functional theory)...
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The intelligence way of economical synthesis strategies of an N-alkylcarbazole
The alkaloid carbazole is one of the relevant structural motifs in drug discovery. Indeed, carbazoles have been largely investigated for their...
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Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications
ContextDevelo** novel materials present a great challenge to improve the photovoltaic performance of organic solar cells (OSCs). In this paper, we...
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Bond dissociation energies of ethyl valerate and tripropionin
ContextDue to the expected decrease in the availability of conventional oils, numerous studies are currently underway to find complementary sources...
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Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization
ContextBoron nitride quantum dots (BNQDs) are emerging as promising multifunctional nanomaterials for renewable energy and optoelectronics owing to...
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Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations
ContextThis article is based on the study of pyrrolic derivatives and their oligomers. Knowing that, pyrrolic derivatives are widely studied on an...
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Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study
Herein our study, analysis on the adsorption of VX nerve agent on to X 12 Y 12 (Al 12 N 12 , Al 12 P 12 , C 12 Si 12 and Mg 12 O 12 ) nanocages is done using density...
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Kinetic, Mechanistic, and Quantum Chemical Study of Osmium(VIII)-Catalyzed Bromination of Paracetamol by Acidic N-Bromosuccinimide (Iodometric Titration)
AbstractThe kinetics and mechanism of osmium(VIII)-catalyzed oxidation of paracetamol (PAM) with N -bromosuccinimide (NBS) in acidic medium have been...
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A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations
Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against...
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Unveiling the potential of TPA-based molecules to tune the optoelectronic properties and enhance the efficiency of dye-sensitized solar cells
ContextThe world’s energy and environmental requirements are changing due to rapid population growth and industrial growth, and solar cells can be...
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Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation
ContextThe corrosion of mild steel is a significant issue in various industries, prompting the need for effective corrosion inhibitors. This study...
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Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study
ContextQuantum mechanical calculations involving electron correlation, frequency dispersion, and solvent effects were carried out to examine the...
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An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells
ContextVarious innovative molecules have been designed and explored for use in organic photovoltaics. In this study, we devised novel molecules...
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Prediction of the regioselectivity of the ruthenium-catalyzed [3+2] cycloadditions of benzyl azide with internal alkynes using conceptual DFT indices of reactivity
[3+2] Cycloadditions of benzyl azide with unsymmetrical internal alkynes, in the presence of pentamethylcyclopentadienyl ruthenium chloride...
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Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties
ContextThe dye-sensitized solar cell is a technology unique in its light conversion properties as it operates with record efficiencies in diffused...
