Benzdiynes revisited: ab initio and density functional theory.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 923, doi. 10.1002/jcc.1055
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 9
Results: 7
1
2
The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of platinum(II) antitumor drugs: cisplatin and carboplatin.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 901, doi. 10.1002/jcc.1053
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- Publication type:
- Article
3
6-31G* basis set for third-row atoms.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 976, doi. 10.1002/jcc.1058
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- Publication type:
- Article
4
Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 968, doi. 10.1002/jcc.1057
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- Publication type:
- Article
5
Chemistry with ADF.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 931, doi. 10.1002/jcc.1056
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- Publication type:
- Article
6
MAGPACK<sup>1</sup> A package to calculate the energy levels, bulk magnetic properties, and inelastic neutron scattering spectra of high nuclearity spin clusters.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 985, doi. 10.1002/jcc.1059
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- Publication type:
- Article
7
MM3 parameterization for the BN dative bond.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 9, p. 913, doi. 10.1002/jcc.1054
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- Publication type:
- Article