Hydrogen bonding in acetylacetaldehyde: Theoretical insights from the theory of atoms in molecules.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1505, doi. 10.1002/qua.21830
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 7
Results: 20
1
2
Intramolecular hydrogen bonding in 3-imino-propenylamine: Theoretical investigations.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1609, doi. 10.1002/qua.21860
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- Publication type:
- Article
3
Arbitrary-order darboux transformations for position-dependent mass schrödinger equations with noncentral potential.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1464, doi. 10.1002/qua.21963
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- Publication type:
- Article
4
Theoretical investigation on density, detonation properties, and pyrolysis mechanism of nitro derivatives of benzene and aminobenzenes.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1522, doi. 10.1002/qua.21967
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- Publication type:
- Article
5
Theoretical studies on redox properties, protonation sites, and electronic spectrum of a new type of polyoxometalate [Ti<sub>12</sub>Nb<sub>6</sub>O<sub>44</sub>]<sup>10-</sup> by DFT.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1560, doi. 10.1002/qua.21982
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- Publication type:
- Article
6
Molecular structure and vibrational assignment of α-chloro acetylacetone: A density functional theory study.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1481, doi. 10.1002/qua.21725
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- Publication type:
- Article
7
Intramolecular hydrogen bonding in derivatives of 3-amino-propenethial.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1497, doi. 10.1002/qua.21785
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- Publication type:
- Article
8
Improvements in the generalized hybrid orbital method.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1451, doi. 10.1002/qua.21973
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- Publication type:
- Article
9
Chiral discrimination in hydrogen-bonded complexes of butan-2-ol (m-form) and hydrogen peroxide.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1472, doi. 10.1002/qua.21974
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- Publication type:
- Article
10
Periodic DFT investigation on the structure and properties of TNAD crystal.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1598, doi. 10.1002/qua.21975
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- Publication type:
- Article
11
Modified version of revised Deutsch–Märk model for electron impact K-shell ionization cross-sections of atoms at relativistic energies.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1442, doi. 10.1002/qua.21980
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- Publication type:
- Article
12
The effect of donor atoms on the complexation of alkali cations with spherands: A density functional investigation.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1515, doi. 10.1002/qua.21970
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- Publication type:
- Article
13
Quantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1576, doi. 10.1002/qua.21988
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- Publication type:
- Article
14
Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1547, doi. 10.1002/qua.21990
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- Publication type:
- Article
15
Evaluation of recent scaling free methods to predict phenol and phenoxyl radical vibrational properties—Guidelines for more complex models of lignin or protein moieties.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1531, doi. 10.1002/qua.21991
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- Publication type:
- Article
16
Structural, electronic, and optical properties of phenol-pyridyl boron complexes for light-emitting diodes.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1419, doi. 10.1002/qua.21993
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- Publication type:
- Article
17
The δ point interaction two-center system.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1430, doi. 10.1002/qua.21996
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- Publication type:
- Article
18
Theoretical study of two-dimensionally fused zinc porphyrins: DFT calculations.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1584, doi. 10.1002/qua.21998
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- Publication type:
- Article
19
Direct dynamics study on the mechanism and the kinetics of the reaction of CH<sub>3</sub>NH<sub>2</sub> with OH.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1566, doi. 10.1002/qua.22000
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- Publication type:
- Article
20
Theoretical study on the second-order nonlinear optical properties of nonconjugated D-π-A chromophores.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1553, doi. 10.1002/qua.22006
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- Publication type:
- Article