Works matching IS 16102940 AND DT 2007 AND VI 13 AND IP 4
Results: 8
CHIH-DFT determination of the molecular structure infrared spectra, UV spectra and chemical reactivity of three antitubercular compounds: Rifampicin, Isoniazid and Pyrazinamide.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 505, doi. 10.1007/s00894-007-0170-2
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Computational study of enantioselective interaction between C<sub>60</sub> fullerene and its derivatives with L-histidine.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 531, doi. 10.1007/s00894-007-0179-6
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Quantum chemical study of the mechanism of ethylene elimination in silylative coupling of olefins.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 477
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3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 519, doi. 10.1007/s00894-007-0173-z
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Aromatic C<sub>20</sub>F<sub>20</sub> cage and its endohedral complexes X@C<sub>20</sub>F<sub>20</sub> (X = H<sup>−</sup>, F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−</sup>, H, He).
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 499, doi. 10.1007/s00894-007-0169-8
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QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 465
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Cold-active enzymes studied by comparative molecular dynamics simulation.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 485, doi. 10.1007/s00894-006-0164-5
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Adsorption and phase transitions in adsorbed systems: structural properties of CCl<sub>4</sub> layers adsorbed on a graphite surface.
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- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 537, doi. 10.1007/s00894-007-0171-1
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- Article