Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 303, doi. 10.1002/qua.10738
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2003 AND VI 95 AND IP 3
Results: 18
1
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Relativistic method to get analytic solutions for many-body problems: Application to the H<sup>+</sup><sub>2</sub> molecule.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 274, doi. 10.1002/qua.10681
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- Article
3
Hyperconjugation effects of hydroxyl and amine groups on chemical shifts of neighboring carbon nuclei.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 322, doi. 10.1002/qua.10760
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- Article
4
Conformational analysis and electronic interactions of 2-thiosubstituted cyclohexanones by semiempirical method PM3.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 313, doi. 10.1002/qua.10699
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- Publication type:
- Article
5
Semiempirical studies of the electronic structure of polyphenylene sulfide phenyleneamine.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 252, doi. 10.1002/qua.10722
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- Publication type:
- Article
6
A deterministic approach for global minimization of molecular potential energy functions.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 336, doi. 10.1002/qua.10701
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- Publication type:
- Article
7
Structural, electronic, and vibrational properties of B<sub>x</sub>N<sub>y</sub> (x + y = 6) clusters.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 329, doi. 10.1002/qua.10700
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- Publication type:
- Article
8
A QM/MM hybrid simulation of 5-hydroxytryptophan in solution.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 289, doi. 10.1002/qua.10697
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- Publication type:
- Article
9
Pattern recognition and neural networks applied to structureactivity relationships of neolignans tested against Leishmania amazonensis using quantum chemical and topological descriptors.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 295, doi. 10.1002/qua.10698
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- Publication type:
- Article
10
The use of neural networks for fitting potential energy surfaces: A comparative case study for the H<sup>+</sup><sub>3</sub> molecule.
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- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 281, doi. 10.1002/qua.10696
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- Article
11
Combined computational and chemometric study of 1H-indole-3-acetic acid.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 237, doi. 10.1002/qua.10693
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- Article
12
Elastic and rotational excitation cross sections for electronnitrous oxide collisions.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 260, doi. 10.1002/qua.10679
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- Publication type:
- Article
13
Relation between antioxidant activity and electronic structure of phenols.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 219, doi. 10.1002/qua.10692
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- Article
14
Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 267, doi. 10.1002/qua.10680
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- Publication type:
- Article
15
Insulator-to-metal transition on polyselenophene.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 230, doi. 10.1002/qua.10678
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- Article
16
Polyacetylene as a qubit system.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 224, doi. 10.1002/qua.10677
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- Article
17
Investigation of the excited states of resveratrol and related molecules.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 213, doi. 10.1002/qua.10676
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- Publication type:
- Article
18
MRSDCI study of the two lower-lying doublet electronic states of the BeB, MgB, and CaB molecules.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 3, p. 205, doi. 10.1002/qua.10673
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- Publication type:
- Article