Recent experimental and theoretical studies on protein crystallization
Sign Up to like & getrecommendations! Published in 2017 at "Crystal Research and Technology"
DOI: 10.1002/crat.201600210
Abstract: Crystals are required to determine three-dimensional structures of proteins and other bio-molecules via X-ray diffraction. This is the prime cause for the keen interest in protein crystallization. Recently published experimental and theoretical studies on protein… read more here.
Keywords: theoretical studies; crystallization; studies protein; experimental theoretical ... See more keywords
Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2157-0
Abstract: Thioxylated peptide bond in simple dipeptides and tripeptides is found to amend the structural, optical and redox properties of the same relying on the position of substitution (N- and C-terminals). The electronic structural investigations show… read more here.
Keywords: structural optical; density functional; functional theoretical; theoretical studies ... See more keywords
Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe-nicotianamine complexes in graminaceous plants
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-022-05065-3
Abstract: Nicotianamine (NA) is one of the metal-chelating molecules found in higher plants in abundance. Synthesized by the enzyme nicotianamine synthase, NA has a major role in the transport of iron in plant tissues. This research… read more here.
Keywords: chemistry; plant tissues; theoretical studies; coordination chemistry ... See more keywords
Photophysics of Dihydroquinazolinone Derivatives: Experimental and Theoretical Studies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Fluorescence"
DOI: 10.1007/s10895-017-2051-0
Abstract: Herein, we report the synthesis of two dihydroquinazolinone derivative 2-(2-Hydroxy-naphthalen-1-yl)-2, 3-dihydro-1H-quinazolin-4-one (1) and 2-(3-Methyl-thiophen-2-yl)-2,3-dihydro-1H-quinazolin-4-one (2) by using 2-aminobenzamide, 2-hydroxybenzaldehyde and 3-methyl thiophene-2-carboxaldehyde. The synthesized compounds were characterized by 1H NMR, 13C NMR, FT-IR and its… read more here.
Keywords: theoretical studies; dihydroquinazolinone derivatives; photophysics dihydroquinazolinone; derivatives experimental ... See more keywords
Synthesis and investigation of quinazoline derivatives based on 8-hydroxyquinoline as corrosion inhibitors for mild steel in acidic environment: experimental and theoretical studies
Sign Up to like & getrecommendations! Published in 2018 at "Ionics"
DOI: 10.1007/s11581-018-2817-7
Abstract: HCl pickling treatment is utilized to remove mill scales from mild steel (MS) surface at different temperatures up to 328 ± 2 K. In order to minimize the metal dissolution, newly multifunctional heterocycles based on 8-hydroxyquinoline namely 3-((8-hydroxyquinolin-5yl)-methyl)-2-phenylquinazolin-4(3H)-one… read more here.
Keywords: mild steel; theoretical studies; synthesis investigation; steel ... See more keywords
Theoretical studies on chiral formamide-mediated asymmetric allylation of aldimines
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-019-01795-z
Abstract: Abstract The enantioselective allylation of simple aldimines has been studied making use of density functional theory calculations. The proposed reaction mechanism includes eight possible transition-state structures, four of them leading to the R and four… read more here.
Keywords: theoretical studies; studies chiral; chiral formamide; allylation ... See more keywords
Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound
Sign Up to like & getrecommendations! Published in 2018 at "Applied Catalysis A: General"
DOI: 10.1016/j.apcata.2018.06.003
Abstract: Abstract We are describing herein a new environmentally friendly catalytic system able to convert cyclohexane to chlorocyclohexane with 100% selectivity. The method was also applied to the chlorination of n-hexane and adamantane. The catalytic system… read more here.
Keywords: theoretical studies; system; chlorination; copper ... See more keywords
Optical properties of epitaxial Na 0.5 Bi 0.5 TiO 3 lead-free piezoelectric thin films: Ellipsometric and theoretical studies
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2016.09.078
Abstract: Abstract Ultra-thin Na 0.5 Bi 0.5 TiO 3 films were epitaxially deposited on (001)SrTiO 3 substrate by pulsed laser deposition. From the ellipsometric spectra collected in the photon energy range 2÷8.7 eV, real and imaginary parts… read more here.
Keywords: theoretical studies; lead free; optical properties; tio lead ... See more keywords
Theoretical studies of the pyranose ring under mechanical stress.
Sign Up to like & getrecommendations! Published in 2018 at "Carbohydrate research"
DOI: 10.1016/j.carres.2018.04.004
Abstract: In this work we use our Enforced Geometry Optimization (EGO) method to investigate conformational transitions in the pyranose ring under mechanical stress caused by external forces. We examine possible transitions and/or inversions induced by external… read more here.
Keywords: pyranose ring; theoretical studies; mechanical stress; ring mechanical ... See more keywords
Experimental and theoretical studies of hydration of ultra-high performance concrete cured under various curing conditions
Sign Up to like & getrecommendations! Published in 2021 at "Construction and Building Materials"
DOI: 10.1016/j.conbuildmat.2021.122352
Abstract: Abstract The hydration of UHPC from 1 to 180 days was experimentally and theoretically studied. Three different curing regimes were employed during the sample preparation process in order to observe their effects on the hydration and… read more here.
Keywords: experimental theoretical; theoretical studies; studies hydration; ultra high ... See more keywords
Theoretical studies on the role of each component in benzotrifuroxan/2,4,6-trinitrotoluene cocrystal
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137608
Abstract: Abstract We studied the crystal structure, electronic properties, intermolecular interactions, and detonation performance of benzotrifuroxan/2,4,6-trinitrotoluene (BTF/TNT) cocrystal by theoretical methods. In the cocrystal, BTF combines with TNT to form the hydrogen bonds, which enhances the… read more here.
Keywords: theoretical studies; benzotrifuroxan trinitrotoluene; cocrystal theoretical; benzotrifuroxan ... See more keywords