A Comparative QSRR Study on Enantioseparation of Ethanol Ester Enantiomers in HPLC Using Multivariate Image Analysis, Quantum Mechanical and Structural Descriptors
Sign Up to like & getrecommendations! Published in 2017 at "Journal of The Chinese Chemical Society"
DOI: 10.1002/jccs.201600253
Abstract: Quantitative structure–retention relationship study was carried out for predicting the retention times of twenty-six 1-(2-naphtyl)-1 ethanol ester enantiomers in high-pressure liquid chromatography by using original molecular, quantum mechanical, and multivariate image analysis (MIA) descriptors. Multiple… read more here.
Keywords: ethanol ester; structural descriptors; image analysis; ester enantiomers ... See more keywords
Modeling the Solubility of C70 Fullerenes in Diverse Solvents: Role of Quantum‐mechanical Descriptors
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Informatics"
DOI: 10.1002/minf.201800112
Abstract: Solubility of fullerenes in diverse solvents is difficult to model owing to the involvement of inherent quantum‐mechanical interactions. This work proposes pure quantum mechanical models for predicting the solubility of C70 fullerenes. The models are… read more here.
Keywords: c70 fullerenes; solubility c70; solubility; quantum mechanical ... See more keywords
Quantum mechanical modeling and validation of photoconductive switches for RF and antenna applications
Sign Up to like & getrecommendations! Published in 2019 at "Microwave and Optical Technology Letters"
DOI: 10.1002/mop.32172
Abstract: Photoconductive switches have been recently exploited as a promising replacement to active RF switches in reconfigurable antennas, since they provide unique properties, such as the absence of bias circuits, fast switching time, thermal stability, and… read more here.
Keywords: modeling validation; validation photoconductive; quantum mechanical; photoconductive switches ... See more keywords
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04485-3
Abstract: Spectroscopic analysis and different quantum mechanical studies of four pharmaceutically active compounds phenacetin, p-acetanisidide, 4′-butoxyacetanilide, and 4′-(3-chloropropoxy)acetanilide are reported in this manuscript. Simulated IR spectrum of these compounds was compared with experimentally available data, and… read more here.
Keywords: graphene fullerene; spectral analysis; analysis detailed; self assemblies ... See more keywords
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04528-9
Abstract: Cocrystals are of immense applications in crystal engineering and pharmaceutical chemistry. Hydrochlorothiazide is found to form cocrystals with picolinamide (H1), tetramethylpyrazine (H2) and piperazine (H3). It was characterized using IR spectra, and quantum mechanical calculations… read more here.
Keywords: tetramethylpyrazine piperazine; picolinamide tetramethylpyrazine; cocrystals hydrochlorothiazide; quantum mechanical ... See more keywords
Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04878-y
Abstract: The mechanical and thermodynamic properties of β and α structures of SiC and also monoclinic and cubic structures of ZrO2 have been considered via first-principles investigations based on the ultrasoft pseudopotential plane-wave DFT method. The… read more here.
Keywords: thermodynamic properties; mechanical thermodynamic; mechanical properties; properties structures ... See more keywords
A Time-Space Symmetry Based Cylindrical Model for Quantum Mechanical Interpretations
Sign Up to like & getrecommendations! Published in 2017 at "Foundations of Physics"
DOI: 10.1007/s10701-017-0123-2
Abstract: Following a bi-cylindrical model of geometrical dynamics, our study shows that a 6D-gravitational equation leads to geodesic description in an extended symmetrical time–space, which fits Hubble-like expansion on a microscopic scale. As a duality, the… read more here.
Keywords: space; time space; time; cylindrical model ... See more keywords
Cisplatin cyclodextrin complexes as potential free radical chemoradiosensitizers for enhanced cisplatin treatment of cancers: a quantum mechanical study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Inclusion Phenomena and Macrocyclic Chemistry"
DOI: 10.1007/s10847-017-0760-2
Abstract: It has been shown in this study that {CisPt@[n]CD} complexes formed from the anti-cancer drug cisplatin (CisPt) and cyclodextrins ([n]CD) can be a source of Pt based free radicals such as (H3N)2PtCl· and (H3N)2Pt·· species… read more here.
Keywords: cispt; cyclodextrin; cisplatin; study ... See more keywords
Application of quantum mechanical simulations for studying the radiolytic stability of prospective extractants in the nuclear fuel cycle
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Radioanalytical and Nuclear Chemistry"
DOI: 10.1007/s10967-018-6225-2
Abstract: Diglycolamides (DGA) play a crucial role in the advanced spent nuclear fuel reprocessing. This work extends the portfolio of theoretically calculated properties of such organic extractants related to the radiolytic stability in the partitioning processes.… read more here.
Keywords: radiolytic stability; nuclear fuel; application quantum; stability ... See more keywords
Investigation of manganese metal coordination in proteins: a comprehensive PDB analysis and quantum mechanical study
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01488-x
Abstract: Manganese (Mn) is an important metal that is crucial in biological cell mechanism and function. However, its binding mechanism is poorly characterized. In the present study, we have carried out a detailed statistical analysis of… read more here.
Keywords: coordination; analysis; study; quantum mechanical ... See more keywords
Chrysin/β-cyclodextrin supramolecular system: a quantum mechanical investigation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-018-1429-5
Abstract: Chrysin is a bioflavonoid which possesses a wide range of important biological activities. In present study, we used a quantum mechanical approach to shed light on the antioxidant ability and antioxidant mechanism of chrysin to… read more here.
Keywords: supramolecular system; chrysin complex; cyclodextrin supramolecular; chrysin ... See more keywords