Nonadditive effects in ternary H<sub>2</sub>–cation–PAH systems.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1733, doi. 10.1002/jcc.20927
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 11
Results: 17
1
2
Basis set dependence of solute–solvent interaction energy of benzene in water: A HF/DFT study.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1725, doi. 10.1002/jcc.20930
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- Article
3
Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives: An atomistic drug design approach using Kier-Hall electrotopological state (E-state) indices.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1699, doi. 10.1002/jcc.20931
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- Article
4
CHARMM-GUI: A web-based graphical user interface for CHARMM.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1859, doi. 10.1002/jcc.20945
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- Article
5
Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1707, doi. 10.1002/jcc.20932
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- Publication type:
- Article
6
Empirical entropic contributions in computational docking: Evaluation in APS reductase complexes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1753, doi. 10.1002/jcc.20936
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- Article
7
Reference energy extremal optimization: A stochastic search algorithm applied to computational protein design.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1762, doi. 10.1002/jcc.20937
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- Article
8
A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1772, doi. 10.1002/jcc.20938
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- Article
9
Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to alkynes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1825, doi. 10.1002/jcc.20944
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- Article
10
Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1740, doi. 10.1002/jcc.20935
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- Article
11
Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1808, doi. 10.1002/jcc.20939
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- Publication type:
- Article
12
Novel H-bonded base dimers as repeat units for information-bearing self-associative duplexes: A B3LYP/6-31G* search.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1788, doi. 10.1002/jcc.20942
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- Article
13
Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1818, doi. 10.1002/jcc.20943
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- Article
14
Structures and stability of lithium monosilicide clusters SiLi<sub>n</sub> (n = 4–16): What is the maximum number, magic number, and core number for lithium coordination to silicon?
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1850, doi. 10.1002/jcc.20959
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- Publication type:
- Article
15
The equivalent potential of water for electronic structure of aspartic acid.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1780, doi. 10.1002/jcc.20940
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- Publication type:
- Article
16
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1798, doi. 10.1002/jcc.20941
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- Publication type:
- Article
17
Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1840, doi. 10.1002/jcc.20961
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- Publication type:
- Article