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Active mechanical haptics with high-fidelity perceptions for immersive virtual reality
Human-centred mechanical sensory perceptions enable us to immerse ourselves in the physical environment by actively touching or holding objects so...
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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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Design and tailoring the structural and spectroscopic characteristics of Sb2S3 nanostructures doped PMMA for flexible nanoelectronics and optical fields
In this work, the nanostructures of Sb 2 S 3 doped transparent polymer have been designed as promising nanomaterials in various optical and...
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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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A systematic computational study of acridine derivatives through conceptual density functional theory
A detailed computational analysis of acridine derivatives viz. acridone, 9-amino acridine hydrochloride hydrate, proflavin, acridine orange and...
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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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Tunable spectroscopic, electronic and thermal characteristics of PS/Nb5Si3/ZnS nanostructures for optics and potential nanodevices
The present work aims to design of polystyrene (PS)/niobium silicide (Nb 5 Si 3 )/zinc sulfide (ZnS) new nanostructuresas promising materials for various...
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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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Bimodal Coupling Haptic Perceptron for Accurate Contactless Gesture Perception and Material Identification
A bimodal coupled multifunctional tactile perceptron for contactless gesture recognition and material identification is proposed to address the...
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Exploring isoindolin-1-ones as potential CDK7 inhibitors using cheminformatic tools
In women who die from cancer, breast cancer is the most common cause of death. The development of small molecular scaffolds as specific...
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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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Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour
The current research was aimed to examine the NLO properties of novel benzodithiophene-based donor–acceptor (D-A)-type compounds (BDTD1–BDTD8) via...
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A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties
In the current work, organic cyclopenta-thiophene (CPT) based derivatives ( FICR and FICD1 – FICD5 ) were designed by the modulation of end-capped...
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DFT, In Vitro Antimicrobial, HCV, HBV, HAV, and Breast Cancer Molecular Docking Exploration of 6-[(E)-(4-Hydroxy-2,5-dinitrophenyl)diazenyl]-2H-chromen-2-one and 6-[(E)-(10-Hydroxy-9-anthryl)diazenyl]-2H-chromen-2-one
AbstractObjective: The objective of this study was to investigate the 3D geometry optimization, theoretical spectroscopic features, chemical...
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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...
