Structural, DFT, vibrational spectroscopic, thermal, electrical and magnetic characterizations of hydrothermally grown CoCO3 microcrystals
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Science: Materials in Electronics"
DOI: 10.1007/s10854-020-03563-9
Abstract: The minerals such as the CoCO3 can be utilized for the fabrication of lithium-grafted batteries and for a variety of food applications. In this study, we have successfully synthesized Cobalt carbonate crystals (CoCO3) using hydrothermal… read more here.
Keywords: thermal electrical; structural dft; vibrational spectroscopic; electrical magnetic ... See more keywords
Probing the vibrational spectroscopic properties and binding mechanism of anti-influenza agent Liquiritin using experimental and computational studies
Sign Up to like & getrecommendations! Published in 2020 at "Research on Chemical Intermediates"
DOI: 10.1007/s11164-020-04216-6
Abstract: Liquiritin is an anti-viral agent of H1N1 and H3N2 influenza A virus which was reported to inhibit H1N1 and H3N2 NA enzyme with IC50 value of 82.3 and > 100 μM, respectively. The ground state optimized… read more here.
Keywords: h1n1 h3n2; vibrational spectroscopic; spectroscopic properties; properties binding ... See more keywords
The vibrational spectroscopic studies and molecular property analysis of l-Phenylalanine using quantum chemical method
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.02.010
Abstract: Abstract In the present work, l -phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy… read more here.
Keywords: spectroscopic studies; molecule; energy; analysis ... See more keywords
Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.05.033
Abstract: Abstract The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with… read more here.
Keywords: spectroscopic studies; functional theory; density functional; vibrational spectroscopic ... See more keywords
Molecular structure, vibrational spectroscopic analysis (IR \& Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.07.064
Abstract: Abstract Oxindole and its derivatives have wide applications in different industries such as in synthetic & natural fibers, dyes for hair and plastic materials in addition to their biological importance. In the present study, one… read more here.
Keywords: analysis; vibrational spectroscopic; sunitinib; structure ... See more keywords
Vibrational spectroscopic (FT-IR, FT-Raman), anti-inflammatory, docking and molecular characteristic studies of Ni(II) complex of 2-aminonicotinaldehyde using theoretical and experimental methods
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.08.044
Abstract: Abstract Fourier transform infrared (FT-IR) and Raman (FT-Raman) spectra of the nickel(II) complex of 2-aminonicotinaldehyde (Ni(II)CANA) have been recorded and analyzed. The experimental work has been complemented by density functional theory (DFT) computations. The most… read more here.
Keywords: spectroscopic raman; complex aminonicotinaldehyde; anti inflammatory; vibrational spectroscopic ... See more keywords
Vibrational spectroscopic studies (FTIR and FT-Raman) and molecular dynamics analysis of industry inspired 3-amino-4-hydroxybenzene sulfonic acid
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127579
Abstract: Abstract In the present study, structural properties of 3-amino-4-hydroxybenzene sulfonic acid (3A4HBSA) have been studied extensively utilizing Density Functional Theory (DFT) by employing three common functionals (B3LYP-D3BJ, M06–2X and APF-D). The FTIR and FT-Raman spectra… read more here.
Keywords: vibrational spectroscopic; amino hydroxybenzene; sulfonic acid; ftir raman ... See more keywords
A vibrational spectroscopic based approach for diagnosing Babesia bovis infection.
Sign Up to like & getrecommendations! Published in 2020 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.0c00150
Abstract: Babesia bovis parasites present a serious and significant health concern for the beef and dairy industries in many parts of the world. Difficulties associated with the current diagnostic techniques include they are prone to human… read more here.
Keywords: babesia bovis; microscopy; vibrational spectroscopic; spectroscopic ... See more keywords
Nonlinear imaging and vibrational spectroscopic analysis of cellulosic fibres treated with COEX® flame-retardant for tapestry preservation
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra02384a
Abstract: Cellulose-based fabrics are widely used in the preservation and storage of historic tapestries. Their ease of flammability is a serious concern that greatly limits their applications and requires the development of effective and safe flame-retardant… read more here.
Keywords: nonlinear imaging; flame; flame retardant; vibrational spectroscopic ... See more keywords
Detection of Environmental Microfiber Pollutants through Vibrational Spectroscopic Techniques: Recent Advances of Environmental Monitoring and Future Prospects.
Sign Up to like & getrecommendations! Published in 2022 at "Critical reviews in analytical chemistry"
DOI: 10.1080/10408347.2022.2144994
Abstract: A robust environmental monitoring system is highly essential for the instant detection of environmental microfiber pollutants for the sustainable management of the environment and human health. The extent of microfiber pollution is growing exponentially across… read more here.
Keywords: microfiber pollutants; detection; microfiber; environmental monitoring ... See more keywords
Applications of Single-Molecule Vibrational Spectroscopic Techniques for the Structural Investigation of Amyloid Oligomers
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27196448
Abstract: Amyloid oligomeric species, formed during misfolding processes, are believed to play a major role in neurodegenerative and metabolic diseases. Deepening the knowledge about the structure of amyloid intermediates and their aggregation pathways is essential in… read more here.
Keywords: single molecule; amyloid; spectroscopic techniques; techniques structural ... See more keywords