Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 11
Results: 23
Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4246-6
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Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4239-5
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In silico characterization of residues essential for substrate binding of human cystine transporter, xCT.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4233-y
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Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4230-1
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New inhibitors of homoserine dehydrogenase from Paracoccidioides brasiliensis presenting antifungal activity.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4221-2
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Designing a less immunogenic nattokinase from Bacillus subtilis subsp. natto: a computational mutagenesis.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4225-y
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Hemiaminal route for the formation of interstellar glycine: a computational study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4224-z
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A theoretical investigation on the complexes of B<sub>3</sub>O<sub>3</sub>H<sub>3</sub> with acetylene and its substituted derivatives.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4223-0
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Quantum chemical calculations of <sup>31</sup>P NMR chemical shifts of P-donor ligands in platinum(II) complexes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4222-1
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Modeling and simulating of feed flow in a gas centrifuge using the Monte Carlo method to calculate the maximum separation power.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4226-x
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Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4220-3
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Compressibility of 2M<sub>1</sub> muscovite-phlogopite series minerals.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4218-x
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A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4216-z
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Hylleraas' variational method with orthogonality restrictions.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4215-0
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Chemisorption-repulsion energies of H<sub>2</sub> on surface (110) of Mg<sub>1−x</sub>M<sub>x</sub> alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4214-1
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Shielding cone behavior in the spherical aromatic He@C<sub>60</sub><sup>6−</sup>: origin of the record for the most shielded encapsulated <sup>3</sup>He nucleus and comparison to He@C<sub>70</sub><sup>6−</sup>.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4211-4
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Insights into the activation process of CO<sub>2</sub> through Dihydrogenation reaction.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4210-5
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Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4209-y
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Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4203-4
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Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4202-5
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Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4196-z
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Modeling the annealing and thermal stability of silver dental amalgam.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4193-2
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Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4169-2
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