Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 11
Results: 25
<sup>13</sup>C-<sup>1</sup>H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3866-6
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A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3865-7
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The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6-4) dimer formation.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3863-9
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Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3862-x
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Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3861-y
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Noble gas inserted compounds of borazine and its derivative B<sub>3</sub>N<sub>3</sub>R<sub>6</sub>: structures and bonding.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3860-z
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Estimation of the thermal and photochemical stabilities of pheromones.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3859-5
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Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3856-8
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Cleavage of the β-O-4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3854-x
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Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3853-y
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Combined QTAIM and ETS-NOCV investigation of the interactions in Cl<sub>n</sub>M[PhB(N<sup>t</sup>Bu)<sub>2</sub>] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2).
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3852-z
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Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3850-1
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Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3849-7
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Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells?
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3848-8
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Insight into the gas phase dissociation of CF<sub>3</sub>CH<sub>2</sub>I and its reactions with H and OH by first principles.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3847-9
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Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3846-x
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A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3845-y
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Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co<sup>I</sup>-based compounds cobalamin and cobaloxime.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3844-z
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Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3843-0
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On the best partitioning of the density functional energy.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3842-1
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Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3838-x
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Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3833-2
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Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3827-0
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Zintl superalkalis as building blocks of supersalts.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3806-5
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Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate.
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- Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3826-1
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