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Further refinements of next-generation force fields - Nonempirical localization of off-centered points in molecules.
- Published in:
- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 804, doi. 10.1139/cjc-2012-0547
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- Article
Understanding the structure and electronic properties of Th<sup>4+</sup>-water complexes.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 821, doi. 10.1139/cjc-2012-0546
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- Article
Theoretical study of the stability of Be<sub> p</sub>@Rb<sub> q</sub> core-shell clusters.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 832, doi. 10.1139/cjc-2012-0533
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- Article
Constant pH simulations with the coarse-grained MARTINI model - Application to oleic acid aggregates.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 839, doi. 10.1139/cjc-2013-0010
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- Article
Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 872, doi. 10.1139/cjc-2012-0532
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- Article
Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 902, doi. 10.1139/cjc-2012-0449
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- Article
Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn-Sham potential basis sets.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 907, doi. 10.1139/cjc-2012-0485
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- Article
Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 916, doi. 10.1139/cjc-2012-0537
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- Article
A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn<sub>7</sub>)<sub>2</sub> complex - An entangled qubit pair candidate.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 866, doi. 10.1139/cjc-2012-0548
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- Article
Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 859, doi. 10.1139/cjc-2012-0542
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- Article
List of papers.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. vii, doi. 10.1139/cjc-2013-0243
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- Article
Hydrogen transfer reactions in viscous media - Potential and free energy surfaces in solvent-solute coordinates and their kinetic implications.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 787, doi. 10.1139/cjc-2012-0554
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- Article
Applications of rare event dynamics on the free energy calculations for membrane protein systems.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 769, doi. 10.1139/cjc-2012-0391
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- Article
Basis set effects in simple compounds of heavy rare gases.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 894, doi. 10.1139/cjc-2012-0510
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- Article
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 879, doi. 10.1139/cjc-2013-0017
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- Article
DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 811, doi. 10.1139/cjc-2012-0521
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- Article
The reaction mechanism of chiral hydroxylation of p-OH and p-NH<sub>2</sub> substituted compounds by ethylbenzene dehydrogenase.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 775, doi. 10.1139/cjc-2012-0504
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- Article
Koopmans' multiconfigurational self-consistent field (MCSCF) Fukui functions and MCSCF perturbation theory.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 886, doi. 10.1139/cjc-2012-0526
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- Article
Photoabsorption spectra from time-dependent auxiliary density functional theory.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 795, doi. 10.1139/cjc-2012-0501
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- Article
Density functional theory studies on the structure and electron distribution in the peroxide intermediate of the catalytic cycle of multicopper oxidases.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 847, doi. 10.1139/cjc-2012-0502
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- Article
Tribute.
- Published in:
- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. v, doi. 10.1139/cjc-2013-0233
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- Article