Structural, electronic, and optical properties of 9-heterofluorenes: A quantum chemical study.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2091, doi. 10.1002/jcc.20591
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 13
Results: 16
1
2
Dead-end elimination for multistate protein design.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2122, doi. 10.1002/jcc.20661
- By:
- Publication type:
- Article
3
Validation of critical points in the electron density as descriptors by building quantitative structure–property relationships for the atomic polar tensor.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2130, doi. 10.1002/jcc.20666
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- Publication type:
- Article
4
Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2085, doi. 10.1002/jcc.20677
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- Publication type:
- Article
5
Common system setup for the entire catalytic cycle of cytochrome P450<sub>cam</sub> in quantum mechanical/molecular mechanical studies.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2147, doi. 10.1002/jcc.20701
- By:
- Publication type:
- Article
6
Odd–even effects in the homologous series of alkyl-cyanobiphenyl liquid crystals: A molecular dynamic study.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2140, doi. 10.1002/jcc.20704
- By:
- Publication type:
- Article
7
Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy: Theoretical study of (R<sub>a</sub>)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2159, doi. 10.1002/jcc.20708
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- Publication type:
- Article
8
A computational investigation on the sequential rearrangement mechanism of 2-allyl-2,4,5-hexatrienaldehyde involving [1,5]-hydrogen migration and 8π-electrocyclization.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2164, doi. 10.1002/jcc.20714
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- Publication type:
- Article
9
Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2102, doi. 10.1002/jcc.20728
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- Publication type:
- Article
10
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2111, doi. 10.1002/jcc.20729
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- Publication type:
- Article
11
Complete maps of molecular-loop conformational spaces.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2170, doi. 10.1002/jcc.20733
- By:
- Publication type:
- Article
12
Electronic structures and chemical bonding in 4d transition metal monohalides.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2190, doi. 10.1002/jcc.20734
- By:
- Publication type:
- Article
13
Genetic algorithm for the determination of binodal curves in ternary systems polymer–liquid(1)–liquid(2) and polymer(1)–polymer(2)–solvent.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2203, doi. 10.1002/jcc.20735
- By:
- Publication type:
- Article
14
Geometry optimization using generalized, chemically meaningful constraints.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2226, doi. 10.1002/jcc.20740
- By:
- Publication type:
- Article
15
Inhibitor docking screened by the modified SAFE_p scoring function: Application to cyclic urea HIV-1 PR inhibitors.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2216, doi. 10.1002/jcc.20741
- By:
- Publication type:
- Article
16
Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study.
- Published in:
- 2007
- By:
- Publication type:
- Erratum