Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 12
Results: 17
Endohedral metalloborofullerenes M@B<sub>44</sub> (M = Ca, Sr, Ba): a computational investigation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3170-2
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The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3169-8
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Rotovibrational states of the water molecule on the sun.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3168-9
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Coordination complexes of 4-methylimidazole with Zn<sup>II</sup> and Cu<sup>II</sup> in gas phase and in water: a DFT study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3167-x
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Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3165-z
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Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3164-0
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Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3162-2
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DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3161-3
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Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3160-4
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Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3159-x
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Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3158-y
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Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3157-z
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Acute aquatic toxicity of organic solvents modeled by QSARs.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3156-0
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Anchoring groups for dyes in p-DSSC application: insights from DFT.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3155-1
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Diffusional behavior and guest conformational analysis of hexadecane-1,16-diol and hexadecane in urea crystal model via molecular dynamics simulation approach.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3152-4
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A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3154-2
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Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3150-6
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