Theoretical studies on the electronic and optical properties of two new alternating fluorene/carbazole copolymers.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 969, doi. 10.1002/jcc.20231
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 10
Results: 12
1
2
Oxidative addition of the ethane C&bond;C bond to Pd. An ab initio benchmark and DFT validation study.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1006, doi. 10.1002/jcc.20233
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- Publication type:
- Article
3
All-electron density functional calculation on insulin with quasi-canonical localized orbitals.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 987, doi. 10.1002/jcc.20239
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- Publication type:
- Article
4
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 980, doi. 10.1002/jcc.20241
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- Publication type:
- Article
5
DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 994, doi. 10.1002/jcc.20243
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- Publication type:
- Article
6
MDSIMAID: Automatic parameter optimization in fast electrostatic algorithms.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1021, doi. 10.1002/jcc.20240
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- Publication type:
- Article
7
Incorporating hidden Markov models for identifying protein kinase-specific phosphorylation sites.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1032, doi. 10.1002/jcc.20235
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- Publication type:
- Article
8
A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1042, doi. 10.1002/jcc.20236
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- Publication type:
- Article
9
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1052, doi. 10.1002/jcc.20242
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- Publication type:
- Article
10
Practical conversion from torsion space to Cartesian space for in silico protein synthesis.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1063, doi. 10.1002/jcc.20237
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- Publication type:
- Article
11
Strategies for increasing the efficiency of a genetic algorithm for the structural optimization of nanoalloy clusters.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1069, doi. 10.1002/jcc.20247
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- Publication type:
- Article
12
Role of the surface heterogeneity in adsorption of hydrogen ions on metal oxides: Theory and simulations.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 10, p. 1079, doi. 10.1002/jcc.20249
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- Publication type:
- Article