An atomic charge study of highly ionic diatomic molecular systems.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1729, doi. 10.1002/qua.22296
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 9
Results: 22
1
2
Effect of the interelectronic repulsion on the information content of position and momentum atomic densities.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1738, doi. 10.1002/qua.22317
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- Publication type:
- Article
3
Energetic stability of boron nitride nanostructures doped with one carbon atom.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1778, doi. 10.1002/qua.22319
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- Publication type:
- Article
4
Theoretical study on the structures and aromaticity of N-confused porphyrazine isomers.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1682, doi. 10.1002/qua.22293
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- Publication type:
- Article
5
Copper-catalyzed phosphinidene transfer to ethylene, acetylene, and carbon monoxide: A computational study.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1702, doi. 10.1002/qua.22297
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- Publication type:
- Article
6
A theoretical investigation on the structures, densities, detonation properties, and pyrolysis mechanism of the nitro derivatives of phenols.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1691, doi. 10.1002/qua.22306
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- Publication type:
- Article
7
The self-assembled of cyclic D,L-α-peptide systems: Insights into the structure and energetics.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1648, doi. 10.1002/qua.22308
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- Publication type:
- Article
8
Theoretical study of electron transfer in uranyl(VI)–uranyl(V) complexes in solution.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1756, doi. 10.1002/qua.22309
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- Publication type:
- Article
9
Density functional study on electronic structures and reactivity in methyl-substituted chelates used in organic light-emitting diodes.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1622, doi. 10.1002/qua.22310
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- Publication type:
- Article
10
Functionalization of diamond (001)-2 × 1 surface by cycloaddition of 1,3-cyclohexadiene: A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1748, doi. 10.1002/qua.22311
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- Publication type:
- Article
11
Theoretical studies on the electronic structures and spectroscopic properties of a series of novel N&bond;C&bond;N-coordinating Pt(II) complexes.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1605, doi. 10.1002/qua.22313
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- Publication type:
- Article
12
A comparative theoretical study of the reactivities of the Al<sup>+</sup> and Cu<sup>+</sup> ions toward methylamine and dimethylamine.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1583, doi. 10.1002/qua.22314
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- Publication type:
- Article
13
The 1,3 dipolar cycloaddition of azomethine ylides to graphene, single wall carbon nanotubes, and C60.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1764, doi. 10.1002/qua.22316
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- Publication type:
- Article
14
MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important?
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1712, doi. 10.1002/qua.22321
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- Publication type:
- Article
15
Bounds for the Kirchhoff index of regular graphs via the spectra of their random walks.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1637, doi. 10.1002/qua.22323
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- Publication type:
- Article
16
Theoretical study of the inhibitive properties of a group of benzimidazoles.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1772, doi. 10.1002/qua.22329
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- Publication type:
- Article
17
Residue mutations in [Fe&bond;Fe]-hydrogenase impedes O<sub>2</sub> binding: A QM/MM investigation.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1784, doi. 10.1002/qua.22331
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- Publication type:
- Article
18
Reaction mechanism of cysteine proteases model compound HSH with diketone inhibitor PhCOCOCH<sub>3-n</sub>X<sub>n</sub>, (X = F, Cl, n = 0, 1, 2).
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1660, doi. 10.1002/qua.22332
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- Publication type:
- Article
19
Effect of solvents having different dielectric constants on reactivity: A conceptual DFT approach.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1642, doi. 10.1002/qua.22333
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- Publication type:
- Article
20
The Wigner function of the rotating Kratzer oscillator mapped onto the Morse oscillator.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1615, doi. 10.1002/qua.22335
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- Publication type:
- Article
21
Theoretical studies on the mechanism of formation of a heteropolycyclic germanic compound between dimethyl-germylidene and ethylene.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1675, doi. 10.1002/qua.22337
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- Publication type:
- Article
22
Kirchhoff index of linear pentagonal chains.
- Published in:
- International Journal of Quantum Chemistry, 2010, v. 110, n. 9, p. 1594, doi. 10.1002/qua.22318
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- Publication type:
- Article