Is molecular alignment an indispensable requirement in the MIA-QSAR method?
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 23, p. 1748, doi. 10.1002/jcc.23992
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2015 AND VI 36 AND IP 23
Results: 7
1
2
Four-component relativistic DFT calculations of <sup>77</sup>Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 23, p. 1756, doi. 10.1002/jcc.23993
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- Publication type:
- Article
3
Benchmark calculations of the adsorption of aromatic molecules on graphene.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 23, p. 1763, doi. 10.1002/jcc.23994
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- Publication type:
- Article
4
Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 23, p. 1772, doi. 10.1002/jcc.23996
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- Publication type:
- Article
5
An analytical bond-order potential for carbon.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 23, p. 1719, doi. 10.1002/jcc.23949
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- Publication type:
- Article
6
Cover Image, Volume 36, Issue 23.
- Published in:
- 2015
- Publication type:
- Other
7
QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1).
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 23, p. 1736, doi. 10.1002/jcc.23967
- By:
- Publication type:
- Article