Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 13
Results: 15
Theoretical studies on the structure and protonation of Cu(II) complexes of a series of tripodal aliphatic tetraamines: Good correlations with the experimental data.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2371, doi. 10.1002/jcc.21530
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Parallel Fock matrix construction with distributed shared memory model for the FMO-MO method.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2381, doi. 10.1002/jcc.21531
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Symmetry measures of the electron density.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2389, doi. 10.1002/jcc.21532
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Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2405, doi. 10.1002/jcc.21533
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Using one-step perturbation to predict the effect of changing force-field parameters on the simulated folding equilibrium of a β-peptide in solution.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2419, doi. 10.1002/jcc.21534
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Solving the low dimensional Smoluchowski equation with a singular value basis set.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2428, doi. 10.1002/jcc.21535
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Force field parameters for the simulation of modified histone tails.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2434, doi. 10.1002/jcc.21536
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Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2452, doi. 10.1002/jcc.21537
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Molecular docking studies of selected tricyclic and quinone derivatives on trypanothione reductase of Leishmania infantum.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2463, doi. 10.1002/jcc.21538
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Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2510, doi. 10.1002/jcc.21539
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A comment to the nudged elastic band method.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2526, doi. 10.1002/jcc.21540
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Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd<sub>4</sub> clusters: A density functional study.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2476, doi. 10.1002/jcc.21541
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Theoretical studies on the formation mechanism and explosive performance of nitro-substituted 1,3,5-triazines.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2483, doi. 10.1002/jcc.21542
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Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2493, doi. 10.1002/jcc.21543
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Improvements of network approach for analysis of the folding free-energy surface of peptides and proteins.
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- Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2502, doi. 10.1002/jcc.21544
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- Article