β-Aminoacrolein: An ab initio, AIM and NBO study.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 383, doi. 10.1002/qua.21392
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 2
Results: 23
1
2
The hydroxyacetone (CH<sub>3</sub>COCH<sub>2</sub>(OH)) torsional potential and isomerization: A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 279, doi. 10.1002/qua.21415
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- Article
3
The photoassociation and photodissociation in laser-assisted collision reaction H + Cl<sup>+</sup>.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 289, doi. 10.1002/qua.21429
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- Article
4
Performance of DFT hybrid functionals in the theoretical treatment of H-bonds: Analysis term-by-term.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 229, doi. 10.1002/qua.21442
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- Publication type:
- Article
5
Dynamic dipole polarizabilities of the ground and excited states of confined hydrogen atom computed by means of a mapped Fourier grid method.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 351, doi. 10.1002/qua.21459
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- Publication type:
- Article
6
Reactivity of silicon-doped carbon nanotubes toward small gaseous molecules in the atmosphere.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 203, doi. 10.1002/qua.21460
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- Article
7
3D-quantitative structure activity analysis and quantum chemical analysis of pyrido-di-indoles.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 391, doi. 10.1002/qua.21474
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- Article
8
Nuclear fusion rate for ddμ muonic molecule.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 378, doi. 10.1002/qua.21530
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- Publication type:
- Article
9
Comparative study of unscreened and screened molecular static linear polarizability in the Hartree–Fock, hybrid-density functional, and density functional models.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 307, doi. 10.1002/qua.21458
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- Article
10
Interaction of a two-level cyclic XY n-spin model with a two-mode cavity field in off-resonant states.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 210, doi. 10.1002/qua.21472
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- Article
11
Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 249, doi. 10.1002/qua.21485
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- Publication type:
- Article
12
The connected-moments polynomial approach for Hamiltonian eigenvalues calculation and its application to the one-particle systems.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 272, doi. 10.1002/qua.21498
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- Article
13
A new method of accurate pK<sub>b</sub> determinations for some organic amines.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 265, doi. 10.1002/qua.21499
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- Article
14
Calculation of the paramagnetism of large carbon nanotubes, using a parameter-independent molecular orbital model.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 257, doi. 10.1002/qua.21500
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- Article
15
Theoretical study on the partial potential energy surface and formation mechanism of the reactive resonance state of HO + CH<sub>4</sub> → H<sub>2</sub>O + CH<sub>3</sub> system.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 334, doi. 10.1002/qua.21505
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- Article
16
Theoretical study of the oxidative polymerization of aniline with peroxydisulfate: Tetramer formation.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 318, doi. 10.1002/qua.21506
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- Publication type:
- Article
17
Density functional computations of alkynylation of ethanimine catalyzed by chiral zinc(II)-complexes.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 362, doi. 10.1002/qua.21477
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- Publication type:
- Article
18
Riccati differential equation for quantum mechanical bound states: Comparison of numerical integrators.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 238, doi. 10.1002/qua.21478
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- Article
19
A quantum chemistry study on boron nitrides (BNN)<sub>2n</sub> and (BNN)<sub>2n</sub><sup>2+</sup> (n = 3–8).
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 296, doi. 10.1002/qua.21484
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- Article
20
Conformational analysis of cycloheptane, oxacycloheptane, 1,2-dioxacycloheptane, 1,3-dioxacycloheptane, and 1,4-dioxacycloheptane.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 339, doi. 10.1002/qua.21486
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- Article
21
First principle MD study on the structural and electronic properties of liquid and amorphous NI<sub>81</sub>B<sub>19</sub> and NI<sub>80</sub>P<sub>20</sub> alloy.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 370, doi. 10.1002/qua.21488
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- Article
22
Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 219, doi. 10.1002/qua.21492
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- Publication type:
- Article
23
Ab initio reaction path for cisplatin interaction with L-cysteine and L-methionine.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 401, doi. 10.1002/qua.21494
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- Publication type:
- Article