Theoretical investigation of an energetic fullerene derivative.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2233, doi. 10.1002/jcc.21489
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 12
Results: 14
1
2
A theoretical study on the catalytic mechanism of Mus musculus adenosine deaminase.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2238, doi. 10.1002/jcc.21513
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- Publication type:
- Article
3
Mechanisms of norbornadiene dimerization to Binor-S using cationic Co<sup>I</sup>, Rh<sup>I</sup>, and Ir<sup>I</sup> catalysts.
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- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2248, doi. 10.1002/jcc.21514
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- Article
4
A computational study on the capability of borane-cyclic boryl anion adducts to act as hydrogen atom donors.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2258, doi. 10.1002/jcc.21515
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- Article
5
Computational studies on the mechanism and kinetics of Cl reaction with C<sub>2</sub>H<sub>5</sub>I.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2263, doi. 10.1002/jcc.21516
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- Article
6
Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N<sub>2</sub>, O<sub>2</sub>, F<sub>2</sub>, and Ne<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2273, doi. 10.1002/jcc.21519
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- Article
7
Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2286, doi. 10.1002/jcc.21520
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- Publication type:
- Article
8
Theoretical study of the microhydration of mononuclear and dinuclear uranium(VI) species derived from solvolysis of uranyl nitrate in water.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2294, doi. 10.1002/jcc.21521
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- Publication type:
- Article
9
ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2307, doi. 10.1002/jcc.21523
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- Publication type:
- Article
10
A toolkit to assist ONIOM calculations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2363, doi. 10.1002/jcc.21524
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- Publication type:
- Article
11
Branch migration of Holliday junction in RuvA tetramer complex studied by umbrella sampling simulation using a path-search algorithm.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2317, doi. 10.1002/jcc.21525
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- Publication type:
- Article
12
Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2330, doi. 10.1002/jcc.21527
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- Publication type:
- Article
13
Modeling of diarylalkyl-imidazole and diarylalkyl-triazole derivatives as potent aromatase inhibitors for treatment of hormone-dependent cancer.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2342, doi. 10.1002/jcc.21528
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- Publication type:
- Article
14
Application of ant colony optimization in development of models for prediction of anti-HIV-1 activity of HEPT derivatives.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 12, p. 2354, doi. 10.1002/jcc.21529
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- Publication type:
- Article