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Dynamics of photoexcitations with interchain coupling in conjugated polymers.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2442, doi. 10.1002/qua.21650
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- Article
Structures and energies of Ar<sub>n</sub>H<sub>2</sub>O (n = 1–26) clusters using a nonrigid potential surface: A molecular dynamics simulation.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2523, doi. 10.1002/qua.21631
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Application of CCSD(T)/(ECP + GCM) for studying gas-phase electron and proton affinities.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2454, doi. 10.1002/qua.21632
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Insertion and carbonylation reactions of styrene promoted by [HRh(CO)<sub>x</sub>- (PMe<sub>3</sub>)<sub>3-x</sub>] (x = 1, 2) compounds: A theoretical investigation.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2358, doi. 10.1002/qua.21637
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Chain length effects on nonlinear excitation transitions in trans-polyacetylene.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2507, doi. 10.1002/qua.21649
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Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H<STACK><sup>+</sup><sub>5</sub></STACK> molecule.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2318, doi. 10.1002/qua.21599
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Inductive and resonance effects based on core-electron binding energy shift.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2326, doi. 10.1002/qua.21605
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A comparative study on low-energy elastic electron-NH<sub>x</sub> (x = 1,2,3) collisions.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2312, doi. 10.1002/qua.21607
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- Article
Inner-shell photoabsorption spectroscopy of push–pull nitroanilines—Theoretical and experimental studies at N 1s region.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2340, doi. 10.1002/qua.21618
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Quantum reactive study of a potential energy surface obtained via genetic algorithm.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2306, doi. 10.1002/qua.21619
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Molecular modeling of the inhibition of enzyme PLA<sub>2</sub> from snake venom by dipyrone and 1-phenyl-3-methyl-5-pyrazolone.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2576, doi. 10.1002/qua.21656
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- Article
DFT study for the reactions of H atoms with CH<sub>3</sub>OH and C<sub>2</sub>H<sub>5</sub>OH.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2476, doi. 10.1002/qua.21657
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Time-dependent DFT-PCM investigation of the photophysics of ESIPT-exhibiting benzazole dyes.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2334, doi. 10.1002/qua.21700
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- Article
Effects of wave function modifications on calculated H—C and C&tbond;C stretching frequencies.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2374, doi. 10.1002/qua.21658
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Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum Monte Carlo method.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2459, doi. 10.1002/qua.21667
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Conformations and charge distributions of diazocyclopropanes.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2615, doi. 10.1002/qua.21671
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Combined <sup>13</sup>C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2408, doi. 10.1002/qua.21699
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Atomic basis sets optimization using the generalized simulated annealing approach: New basis sets for the first row elements.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2486, doi. 10.1002/qua.21666
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Molecular one-electron properties using the multireference Hartree–Fock CI method.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2595, doi. 10.1002/qua.21672
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Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2608, doi. 10.1002/qua.21731
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Empirical analysis of the Lieb–Oxford bound in ions and molecules.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2428, doi. 10.1002/qua.21677
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Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2530, doi. 10.1002/qua.21696
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Crystal structure and theoretical study of IR and <sup>1</sup>H and <sup>13</sup>C NMR spectra of cordatin, a natural product with antiulcerogenic activity.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2564, doi. 10.1002/qua.21673
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Solvation of 5-fluorouracil in supercritical CO<sub>2</sub>.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2557, doi. 10.1002/qua.21676
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Computational study of the solvation of protoporphyrin IX and its Fe<sup>2+</sup> complex.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2603, doi. 10.1002/qua.21695
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Potential energy function from differential cross-section data: An inverse quantum scattering theory approach.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2623, doi. 10.1002/qua.21701
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DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2467, doi. 10.1002/qua.21707
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Convergence of the generalized simulated annealing method with independent parameters for the acceptance probability, visitation distribution, and temperature functions.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2392, doi. 10.1002/qua.21736
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Rovibrational energies and spectroscopic constants of the H<STACK><sub>2</sub><sup>+</sup></STACK> system in the electronic states 1Sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iφ.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2398, doi. 10.1002/qua.21735
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Molecular properties calculations using the q-integral method.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2540, doi. 10.1002/qua.21706
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Searching the global minimum of a peptide/bilayer potential energy surface by fast heating and cooling cycles of simulated annealing.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2403, doi. 10.1002/qua.21775
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Theoretical evidence of the Ni(III) participation in the chlorophenol oxidation on tetrasulphonated nickel phthalocyanine.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2586, doi. 10.1002/qua.21732
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Electronic structure of CuX<sup>y</sup> (X = B, C, N, O, F; y = 0, +1, -1).
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2512, doi. 10.1002/qua.21733
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Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2386, doi. 10.1002/qua.21767
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Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2433, doi. 10.1002/qua.21784
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Temperature effects on polaron stability in polyacetylene.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2448, doi. 10.1002/qua.21798
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Torsional profile of 2,2,2-trifluoroethanol: A theoretical analysis with basis set extrapolation.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2550, doi. 10.1002/qua.21804
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The electronic and optical properties of oligo(trans-1,2-di(2-thienyl)-1,3-butadiene): A theoretical study.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2499, doi. 10.1002/qua.21816
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Preface: Proceedings of the XIV Brazilian Symposium of Theoretical Chemistry.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2305, doi. 10.1002/qua.21831
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Electrostatic properties of small molecules by means of atomic multipoles from the quantum theory of atoms in molecules.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2417, doi. 10.1002/qua.21766
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