Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 631, doi. 10.1007/s00894-008-0308-x
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2008 AND VI 14 AND IP 7
Results: 9
1
2
A computational approach to the synthesis of 1,3,5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 641, doi. 10.1007/s00894-008-0314-z
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- Publication type:
- Article
3
Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 621, doi. 10.1007/s00894-008-0316-x
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- Publication type:
- Article
4
Molecular insights into quorum sensing in Acidithiobacillus ferrooxidans bacteria via molecular modelling of the transcriptional regulator AfeR and of the binding mode of long-chain acyl homoserine lactones.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 599
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- Publication type:
- Article
5
Mesoscopic simulation studies on micellar phases of Pluronic P103 solution.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 607, doi. 10.1007/s00894-008-0319-7
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- Publication type:
- Article
6
Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 571, doi. 10.1007/s00894-008-0301-4
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- Publication type:
- Article
7
ParaFrag—an approach for surface-based similarity comparison of molecular fragments.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 547
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- Publication type:
- Article
8
Computer molecular models of low-rank coal and char containing inorganic complexes.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 581
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- Publication type:
- Article
9
The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 559, doi. 10.1007/s00894-008-0310-3
- By:
- Publication type:
- Article