Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 4
Results: 22
Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3979-6
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Retraction Note to: Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3978-7
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Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3976-9
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Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3974-y
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Computational study on acetamiprid-molecular imprinted polymer.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3990-y
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Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3980-0
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A DFT study on catalytic oxidative desulfurization with H<sub>2</sub>O<sub>2</sub> over Ti-MWW zeolite.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3989-4
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The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3986-7
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Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3983-x
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Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3982-y
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DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3973-z
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Bloch Oscillations in Fibonacci lattices: polaron formation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3972-0
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A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3971-1
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Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3970-2
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A computational study on the reaction between fisetin and 2,2-diphenyl-1-picrylhydrazyl (DPPH).
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3969-8
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Performance of DFT methods in the calculation of isotropic and dipolar contributions to <sup>14</sup>N hyperfine coupling constants of nitroxide radicals.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3966-y
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σ-Holes and Si···N intramolecular interactions.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3962-2
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Molecular docking and dynamic studies of crepiside E beta glucopyranoside as an inhibitor of snake venom PLA2.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3954-2
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Knowledge discovery through chemical space networks: the case of organic electronics.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3950-6
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Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3963-1
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Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4<sup>′</sup>-O-α-L-rhamnopyranoside through a computational study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3959-x
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Polaron formation at impurity-endowed lattices.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3934-6
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