Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 6
Results: 12
Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phase.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 552, doi. 10.1002/jcc.20191
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The OH<sup>•</sup> + CH<sub>3</sub>SH reaction: Support for an addition-elimination mechanism from ab initio calculations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 612, doi. 10.1002/jcc.20195
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Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholine.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 606, doi. 10.1002/jcc.20199
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Theoretical study for the reaction of CH<sub>3</sub>OCl with Cl atom.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 642, doi. 10.1002/jcc.20202
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Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 569, doi. 10.1002/jcc.20190
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Magic number silicon dioxide-based clusters: Laser ablation-mass spectrometric and density functional theory studies.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 584, doi. 10.1002/jcc.20194
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Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. II. Application to systems comprising first-order chemical reactions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 633, doi. 10.1002/jcc.20201
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Fitting complex potential energy surfaces to simple model potentials: Application of the simplex-annealing method.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 523, doi. 10.1002/jcc.20168
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Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. I. Presentation of the basic concept and application to a pure diffusion system.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 619, doi. 10.1002/jcc.20200
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Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 561, doi. 10.1002/jcc.20192
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Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 599, doi. 10.1002/jcc.20196
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- Article
The behavior of transition metal nitrido bonds towards protonation rationalized by means of localized bonding schemes and their weights.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 532, doi. 10.1002/jcc.20189
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- Article