Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 203, doi. 10.1002/jcc.21029
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 2
Results: 15
1
2
Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactions.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 305, doi. 10.1002/jcc.21032
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- Publication type:
- Article
3
Molecular mechanics models for tetracycline analogs.
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- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 243, doi. 10.1002/jcc.21040
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- Publication type:
- Article
4
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 275, doi. 10.1002/jcc.21041
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- Publication type:
- Article
5
Theoretical study on the reaction of SiH(CH<sub>3</sub>)<sub>3</sub> with SiH<sub>3</sub> radical.
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- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 236, doi. 10.1002/jcc.21047
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- Publication type:
- Article
6
Force fields including charge transfer and local polarization effects: Application to proteins containing multi/heavy metal ions.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 191, doi. 10.1002/jcc.21048
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- Publication type:
- Article
7
Formation pathways of DMSO from DMS-OH in the presence of O<sub>2</sub> and NO<sub>x</sub>: A theoretical study.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 173, doi. 10.1002/jcc.21049
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- Article
8
A novel method for enzyme design.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 256, doi. 10.1002/jcc.21050
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- Article
9
Quantum chemistry in parallel with PQS.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 317, doi. 10.1002/jcc.21052
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- Publication type:
- Article
10
Accelerating molecular dynamic simulation on the cell processor and Playstation 3.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 268, doi. 10.1002/jcc.21054
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- Publication type:
- Article
11
Fragment-based quantitative structure–activity relationship (FB-QSAR) for fragment-based drug design.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 295, doi. 10.1002/jcc.21056
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- Publication type:
- Article
12
DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 183, doi. 10.1002/jcc.21055
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- Publication type:
- Article
13
Neutral hydrolyses of carbon disulfide: An ab initio study of water catalysis.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 285, doi. 10.1002/jcc.21058
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- Publication type:
- Article
14
Efficient free energy calculations on small molecule host-guest systems—A combined linear interaction energy/one-step perturbation approach.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 212, doi. 10.1002/jcc.21116
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- Publication type:
- Article
15
<sup>13</sup>C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 222, doi. 10.1002/jcc.21118
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- Publication type:
- Article