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Introduction.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1249, doi. 10.1002/qua.22887
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Calculations of the infrared and Raman spectra of simple thiols and thiol-water complexes.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1843, doi. 10.1002/qua.22890
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Stability and protonation of multielectron systems: The concept of proton affinity. I. Vague limits.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1792, doi. 10.1002/qua.22811
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A 2D spinless version of Dirac's equation written in a noninertial frame of reference.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1361, doi. 10.1002/qua.22657
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Electronic structure and chemical bonding in the ground and low-lying electronic states of Ta.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1306, doi. 10.1002/qua.22565
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Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1808, doi. 10.1002/qua.22818
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Determining molecule-particle reaction parameters.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1740, doi. 10.1002/qua.22833
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Electronic excitation and ionization of hydrogen peroxide-water clusters: Comparison with water clusters.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1824, doi. 10.1002/qua.22844
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CHARMM-based parameterization of neutral articaine-A widely used local anesthetic.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1339, doi. 10.1002/qua.22701
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Study of geometries and electronic properties of AgSi.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1680, doi. 10.1002/qua.22815
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Atomic radii in molecules for use in a polarizable force field.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1763, doi. 10.1002/qua.22855
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On the time-dependent solutions of the Schrödinger equation. I. The linear time-dependent potential.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1646, doi. 10.1002/qua.22781
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Analysis of vibrational modes of the P.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1719, doi. 10.1002/qua.22763
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An ab initio quantum chemical characterization of structure and vibrational spectra of anthranilic acid.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1709, doi. 10.1002/qua.22734
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Brief Curriculum Vitae.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1251, doi. 10.1002/qua.22888
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Delocalization of Dyson orbitals in F.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1701, doi. 10.1002/qua.22705
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Conformational study of two diasteroisomers of vinylcatechin dimers in a methanol solution.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1498, doi. 10.1002/qua.22631
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Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1472, doi. 10.1002/qua.22671
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Heat transport through a biological membrane-An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1403, doi. 10.1002/qua.22785
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The functionality of cation bridges for binding polar groups in soil aggregates.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1531, doi. 10.1002/qua.22693
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Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1511, doi. 10.1002/qua.22624
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DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO).
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1280, doi. 10.1002/qua.22590
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Isotopic dipole moments in water clusters.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1493, doi. 10.1002/qua.22686
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Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The C.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1784, doi. 10.1002/qua.22791
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Theoretical study of the anthropogenic greenhouse gas (SF.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1555, doi. 10.1002/qua.22722
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Nuclear fukui functions and the deformed atoms in molecules representation of the electron density: Application to gas-Phase RDX (hexahydro-1,3,5-trinitro-1,3,5- triazine) electronic structure and decomposition.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1444, doi. 10.1002/qua.22708
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Negative ions and their behavior in collisions.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1836, doi. 10.1002/qua.22843
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The QM/MM-ER studies for the origin of the antioxidative properties of MCI-186 in aqueous solutions.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1748, doi. 10.1002/qua.22814
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Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1256, doi. 10.1002/qua.22634
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Ab initio multireference singles and doubles configuration interaction study of the low-energy states of iron mononitride.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1453, doi. 10.1002/qua.22685
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Analytical solutions for Yukawa potential applied to atomic systems embedded in debye plasmas.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1671, doi. 10.1002/qua.22794
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Modeling solvatochromism of Nile red in water.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1521, doi. 10.1002/qua.22655
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A CASSCF/MRCI study of the low-lying electronic states of the BeS molecule.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1694, doi. 10.1002/qua.22779
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Hydrogen bond complexes of hydantoin: A theoretical study.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1436, doi. 10.1002/qua.22611
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Gödelian structures and self-organization in biological systems.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1321, doi. 10.1002/qua.22616
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CHARMM force field parameterization of rosiglitazone.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1346, doi. 10.1002/qua.22638
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Density functional theory study of the electronic properties of naphthofuranquinone compounds with antitrypanocidal activity.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1270, doi. 10.1002/qua.22557
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H
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1316, doi. 10.1002/qua.22528
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Big bang methodology applied to atomic clusters.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1419, doi. 10.1002/qua.22860
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Theoretical exploration of hydrogen loss from AlH.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1639, doi. 10.1002/qua.22710
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1Se Resonance States of two Electron Atoms by Stabilization Method.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1819, doi. 10.1002/qua.22817
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Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1293, doi. 10.1002/qua.22600
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Carbon dioxide in aqueous environment-A quantum mechanical charge field molecular dynamics study.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1370, doi. 10.1002/qua.22640
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Impurity cluster effects in high- and low-doping semiconductor materials.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1466, doi. 10.1002/qua.22633
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Structure, stability, and dynamics of hydrogen polyoxides.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1543, doi. 10.1002/qua.22695
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Theoretical study of the Ge.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1562, doi. 10.1002/qua.22747
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On the contribution of intramolecular kinetics properties of an important rotamer of vinylpyranoanthocyanin-phenol pigment (portisin).
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1355, doi. 10.1002/qua.22570
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Effect of solute flexibility and polarization on the solvatochromic shift of a brominated merocyanine dye in water: A sequential MD/QM study.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1607, doi. 10.1002/qua.22684
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Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1387, doi. 10.1002/qua.22648
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Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1570, doi. 10.1002/qua.22731
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