Photochemistry of CH<sub>3</sub>Mn(CO)<sub>5</sub>: A multiconfigurational ab initio study.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1781, doi. 10.1002/jcc.20483
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 15
Results: 13
1
2
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1769, doi. 10.1002/jcc.20480
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- Publication type:
- Article
3
Numerical characterization of DNA sequences based on the k-step Markov chain transition probability.
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1830, doi. 10.1002/jcc.20471
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- Article
4
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1787, doi. 10.1002/jcc.20495
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- Publication type:
- Article
5
Transition metal–boron complexes B<sub>n</sub>M: From bowls (n = 8–14) to tires (n = 14).
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1858, doi. 10.1002/jcc.20497
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- Publication type:
- Article
6
Similarity measures based on Gaussian-type promolecular electron density models: Alignment of small rigid molecules.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1800, doi. 10.1002/jcc.20498
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- Publication type:
- Article
7
An iterative knowledge-based scoring function to predict protein–ligand interactions: I. Derivation of interaction potentials.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1866, doi. 10.1002/jcc.20504
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- Publication type:
- Article
8
An iterative knowledge-based scoring function to predict protein–ligand interactions: II. Validation of the scoring function.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1876, doi. 10.1002/jcc.20505
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- Publication type:
- Article
9
Control of delocalization and structural changes by means of an electric field.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1883, doi. 10.1002/jcc.20509
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- Article
10
Ab initio studies on isomers of macropolyhedral borane ions [B<sub>20</sub>H<sub>18</sub>]<sup>n</sup> (n = 0, –2, –4).
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1817, doi. 10.1002/jcc.20511
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- Article
11
Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer.
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1843, doi. 10.1002/jcc.20512
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- Publication type:
- Article
12
QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1892, doi. 10.1002/jcc.20513
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- Publication type:
- Article
13
Analysis of the segmented contraction of basis functions using density matrix theory.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1822, doi. 10.1002/jcc.20514
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- Publication type:
- Article