Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 12
Results: 18
Ruthenium hydride-catalyzed regioselective addition of benzaldehyde to dienes leading to β,γ-unsaturated ketones: a DFT study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4955, doi. 10.1007/s00894-012-1493-1
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Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4965, doi. 10.1007/s00894-012-1492-2
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Theoretical study on ion-pair recognition of MX (M = Li, Na, K and X = F, Cl, Br) by formylaminocalix[4]arene derivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4985, doi. 10.1007/s00894-012-1498-9
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Identification of old drugs as potential inhibitors of HIV-1 integrase - human LEDGF/p75 interaction via molecular docking.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4995, doi. 10.1007/s00894-012-1494-0
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Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5005, doi. 10.1007/s00894-012-1496-y
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Computational investigation on microsolvation of the osmolyte glycine betaine [GB (HO)].
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5017, doi. 10.1007/s00894-012-1501-5
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- Article
Interaction between an icosahedron Li cluster and a graphene layer doped with a hydrogen atom.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5029, doi. 10.1007/s00894-012-1504-2
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First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5035, doi. 10.1007/s00894-012-1510-4
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- Article
DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na and K.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5041, doi. 10.1007/s00894-012-1497-x
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Selectivity and activation of dopamine D3R from molecular dynamics.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5051, doi. 10.1007/s00894-012-1509-x
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Leishmania donovani pteridine reductase 1: comparative protein modeling and protein-ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5065, doi. 10.1007/s00894-012-1508-y
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A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5075, doi. 10.1007/s00894-012-1503-3
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- Article
Bis-dibenzo[a.i]fluorenylidene, does it exist as stable 1,2-diradical?
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5089, doi. 10.1007/s00894-012-1502-4
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Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5097, doi. 10.1007/s00894-012-1511-3
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Effect of surface hydroxyls on DME and methanol adsorption over γ-AlO (hkl) surfaces and solvent effects: a density functional theory study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5107, doi. 10.1007/s00894-012-1495-z
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An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5113, doi. 10.1007/s00894-012-1512-2
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Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5127, doi. 10.1007/s00894-012-1516-y
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Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine.
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5133, doi. 10.1007/s00894-012-1506-0
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