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DFT computational studies on rotation barriers, tautomerism, intramolecular hydrogen bond, and solvent effects in 8-hydroxyquinoline.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 876, doi. 10.1002/qua.20759
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- Article
Gallium phosphides GA<sub>m</sub>P<sub>n</sub> (m + n = 2–5) and their anions: Structures, electron affinities, and vibrational frequencies.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 968, doi. 10.1002/qua.20779
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Theoretical study of the mechanism of CH<sub>2</sub>CO + CN reaction.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 894, doi. 10.1002/qua.20780
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- Article
Quasi-classical fluctuation–dissipation description of dielectric loss in oxides with implications for quantum information processing.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 986, doi. 10.1002/qua.20789
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Computation of the eigenvalues of the one-dimensional Schrödinger equation by symplectic methods.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 795, doi. 10.1002/qua.20816
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Theoretical study of CH...O hydrogen bond in proton transfer reaction of glycine.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 1001, doi. 10.1002/qua.20817
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Theoretical investigation of the decomposition of acyl azides: Molecular orbital treatment.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 863, doi. 10.1002/qua.20792
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Complexes self-associate by hydrogen bonding and metallophilic attraction: Theoretical study.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 906, doi. 10.1002/qua.20814
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Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 1020, doi. 10.1002/qua.20815
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- Article
Chiral discrimination in hydrogen-bonded complexes of hydrogen peroxide with methyl hydroperoxide: Theoretical study.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 935, doi. 10.1002/qua.20790
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HF and MP2 calculations on CN<sup>-</sup>, N<sub>2</sub>, AlF, SiO, PN, SC, ClB, and P<sub>2</sub> using correlated molecular wave functions.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 943, doi. 10.1002/qua.20791
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Electronic structure and stability of BP clusters: theoretical calculations for (BP)<sub>n</sub> (n = 2–4).
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 960, doi. 10.1002/qua.20818
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Theoretical study of molecular conduction: I. Effective Green's function based on perturbation theory.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 803, doi. 10.1002/qua.20819
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- Article
Theoretical studies of structural and electronic properties of Al<sub>n</sub>As<sub>n</sub> clusters.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 887, doi. 10.1002/qua.20820
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- Article
Bound states of helium atom in dense plasmas.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 814, doi. 10.1002/qua.20822
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Effects of π bond type, backbone size, and halogen on structural and spectroscopic properties of hydrogen-bonded complexes of the X&bond;H ... π type between alkenes or alkynes and haloacids (HF and HCl).
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 1009, doi. 10.1002/qua.20823
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- Article
Charge-induced modulation of magnetic interactions in a [2 × 2] metal-organic grid complex<FNR></FNR><FN>This article was presented at the Eighth European Workshop on Quantum Systems in Chemistry and Physics in Spetses, Greece, August 30 to September 4, 2003. </FN>
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 994, doi. 10.1002/qua.20824
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- Article
Reinvestigation into the ring-opening process of monochloroethylene oxide by quantum chemical calculations.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 952, doi. 10.1002/qua.20843
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Atomic branching in molecules.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 823, doi. 10.1002/qua.20850
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Alkylation of enolates: An electrophilicity perspective.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 852, doi. 10.1002/qua.20844
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- Article
Quantum wave packet study of N(<sup>2</sup>D) + H<sub>2</sub> reactive scattering.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 833, doi. 10.1002/qua.20846
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- Article
Multi-state multi-reference Møller–Plesset second-order perturbation theory for molecular calculations.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 773, doi. 10.1002/qua.20848
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Thinking inside the box: Novel linear scaling algorithm for Coulomb potential evaluation.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 787, doi. 10.1002/qua.20849
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Semiempirical hyperspherical model for <sup>4</sup>He<sub>N</sub> clusters.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 981, doi. 10.1002/qua.20845
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- Article
Symplectic partitioned Runge–Kutta scheme for Maxwell's equations.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 839, doi. 10.1002/qua.20852
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- Article
Are the hydrogen bonds involving sulfur bases inverse or anomalous?
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 928, doi. 10.1002/qua.20853
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- Article
Cooperativity of conventional and unconventional hydrogen bonds involving imidazole.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 843, doi. 10.1002/qua.20854
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- Article
Ab initio studies on excited state intramolecular electron transfer in 4-amino-N-methylphthalimide and 3-amino-N-methylphthalimide.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 4, p. 913, doi. 10.1002/qua.20866
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- Article