Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 3
Results: 17
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 317, doi. 10.1002/jcc.20745
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Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO<sub>3</sub>.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 343, doi. 10.1002/jcc.20777
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Bond length and the electron density at the bond critical point: X&bond;X, Z&bond;Z, and C&bond;Z bonds (X = Li-F, Z = Na-Cl).
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 367, doi. 10.1002/jcc.20795
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QM/MM study of catalytic methyl transfer by the N<sup>5</sup>-glutamine SAM-dependent methyltransferase and its inhibition by the nitrogen analogue of coenzyme.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 350, doi. 10.1002/jcc.20793
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A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal–ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 416, doi. 10.1002/jcc.20800
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Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 445, doi. 10.1002/jcc.20801
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WebProp: Web interface for ab initio calculation of molecular one-electron properties.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 488, doi. 10.1002/jcc.20802
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Two-electron integral evaluation on the graphics processor unit.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 334, doi. 10.1002/jcc.20779
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Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 358, doi. 10.1002/jcc.20794
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Minimal molecular surfaces and their applications.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 380, doi. 10.1002/jcc.20796
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Conformational analysis of arginine in gas phase—A strategy for scanning the potential energy surface effectively.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 407, doi. 10.1002/jcc.20798
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McLafferty rearrangement of the radical cations of butanal and 3-fluorobutanal: A theoretical investigation of the concerted and stepwise mechanisms.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 392, doi. 10.1002/jcc.20797
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An efficient first-principle approach for electronic structures calculations of nanomaterials.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 434, doi. 10.1002/jcc.20799
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Torsional effects on excitation energies of thiophene derivatives induced by β-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 451, doi. 10.1002/jcc.20804
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An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM-molecular dynamics (MD) study on cytosine deaminase.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 458, doi. 10.1002/jcc.20805
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A comprehensive theoretical study on the hydrolysis of carbonyl sulfide in the neutral water.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 466, doi. 10.1002/jcc.20806
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Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 3, p. 481, doi. 10.1002/jcc.20807
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