Quantum chemical geometry optimizations in proteins using crystallographic raw data.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1058, doi. 10.1002/jcc.10093
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 11
Results: 9
1
2
F<sub>A</sub>(I):Au<sup> +</sup> and F<sub>A</sub>(II):Cu<sup> +</sup> laser activity and photographic sensitization at the low coordinated surfaces of AgBr ab initio calculations.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1104, doi. 10.1002/jcc.10109
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- Publication type:
- Article
3
Theoretical study on the mechanism of the <sup>3</sup>CH<sub>2</sub> + NO<sub>2</sub> reaction.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1031, doi. 10.1002/jcc.10075
- By:
- Publication type:
- Article
4
Distance and exposure dependent effective dielectric function.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1090, doi. 10.1002/jcc.10104
- By:
- Publication type:
- Article
5
Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1121, doi. 10.1002/jcc.10022
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- Publication type:
- Article
6
Electronic state of small and large cavities for methane hydrate.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1071, doi. 10.1002/jcc.10095
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- Publication type:
- Article
7
Ab initio study of the mechanism of singlet-dioxygen addition to hydroxyaromatic compounds: Negative evidence for the involvement of peroxa and endoperoxide intermediates.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1076, doi. 10.1002/jcc.10102
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- Publication type:
- Article
8
Gravitational smoothing as a global optimization strategy.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1100, doi. 10.1002/jcc.10106
- By:
- Publication type:
- Article
9
Modern protein force fields behave comparably in molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1045, doi. 10.1002/jcc.10083
- By:
- Publication type:
- Article