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Density Functional Calculations
Density functional theory (DFT) is based on the two Hohenberg-Kohn theorems, which state that the ground state properties of an atom or molecule are...
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Synthesis, Anticancer Activity, and Computational Studies of New Pyrazole Derivatives
Abstractnew pyrazole derivatives were synthesized through a cyclization reaction of chalcones derivatives with hydrazine hydrate under acidic...
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Exploring the therapeutic potentials of bidentate ligands derived from benzohydrazide and their mononuclear transition metal complexes: insights from computational studies
In the twenty-first century, we are witnessed of a large number of infectious ailments which spread very quickly worldwide and effect the public...
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A Computational Insight on the Effect of Do** of Transition Metals and Group V Elements on the Electronic Properties of Phosphorene
AbstractThe density functional theory at the B3LYP/6-311G( d,p ) level was applied to investigate the structural, electronic, and physical parameters...
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Study of oxide-based nano cluster X3O4 (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach
In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage....
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The influence of the texture and color of goat’s salad cheese on the emotional reactions of consumers compared to cow’s milk cheese and Feta cheese
In this study, the sensory and mechanical aspects of the texture of goat’s milk salad cheese were correlated with the emotional profiles of...
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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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Tuning the Spectroscopic and Electronic Characteristics of ZnS/SiC Nanostructures Doped Organic Material for Optical and Nanoelectronics Fields
The current work aims to investigate of designing the polystyrene(PS)/zinc sulfide(ZnS)/silicon carbide(SiC) new nanostructures as a potential...
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A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations
ContextThis study employs a data-guided approach to evaluate zeolites for hydrogen storage, utilizing molecular simulations. The development of...
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Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals
ContextTo comprehend the microscopic property alterations within the ConMoS cluster ( n =1–5), this study investigates its internal interactions,...
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Photocatalytic degradation of the organophosphorus insecticide chlorpyrifos in aqueous suspensions using a novel activated carbon ZrO2-ZnO nanocomposite under UV light
This paper describes the photocatalytic degradation of the organophosphorus insecticide chlorpyrifos in aqueous suspensions using Schima wallichii ...
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Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study
This study investigates the supramolecular interactions between perylene diimides (PDI) and nucleotides, specifically adenosine monophosphate (AMP)...
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A new Ni(II) metalloporphyrin: characterization, theoretical sensing calculations and catalytic degradation of methylene blue and methyl orange dyes
With the aim of studying the electronic and structural properties of metalloporphyrins, we first prepared the 4-acetoxy-3-methoxy benzaldehyde ( 1 )...
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Computational and theoretical chemistry of newly synthesized and characterized 2,2’-(5,5’-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides
Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to...
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Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study
ContextQuinolone derivatives have gathered major attention largely due to their wonderful biological activities. Quinolones are a class of molecules...
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Quantum Mechanical Calculation of Graphene Oxide Nanosheet Prepared via Modified Hummer Method: Role in Dye Degradation and Antibacterial Activity
AbstractThis paper reports the synthesis of graphene oxide nanosheet (GONS) through the modified Hummer’s method. The characterization was done by...
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DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
ContextIn this study, we have investigated the structure, reactivity, bonding, and electronic transitions of DPA and PDTC along with...
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EVALUATION OF THE STRUCTURE AND CHARACTERISTICS OF CIRCUMTRINDENE DERIVATIVES: A DFT STUDY
AbstractThe structures and properties of Circumtrindene derivatives were studied at M062X/6-31+G( d , p ) level of theory. The UV spectra of compounds...
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Investigation of Spectroscopic and Optoelectronic Properties of Phthalocyanine Molecules
AbstractThin-film structural, electrical and optical characteristics of some phthalocyanines (ZnPc, NiPc, CoPc, CuPc and LiPc) were studied by...
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Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study
We present experimental and theoretical study of the fiber-matrix composites based on polymethyl methacrylate (PMMA) prosthetic material. Hemp fibers...