Toward robust QSPR models: Synergistic utilization of robust regression and variable elimination.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 847, doi. 10.1002/jcc.20831
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 6
Results: 18
1
2
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 861, doi. 10.1002/jcc.20841
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- Article
3
Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N<sub>2</sub> with photoexcited O<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 883, doi. 10.1002/jcc.20843
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- Publication type:
- Article
4
Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 871, doi. 10.1002/jcc.20844
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- Publication type:
- Article
5
DFT modeling of reactivity in an ionic liquid: How many ion pairs?
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 892, doi. 10.1002/jcc.20846
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- Publication type:
- Article
6
Determination of spin-orbit coupling contributions in the framework of density functional theory.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 912, doi. 10.1002/jcc.20847
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- Publication type:
- Article
7
Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 900, doi. 10.1002/jcc.20848
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- Publication type:
- Article
8
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 921, doi. 10.1002/jcc.20849
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- Publication type:
- Article
9
Strategies for an efficient implementation of the Gauss–Bessel quadrature for the evaluation of multicenter integral over STFs.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 934, doi. 10.1002/jcc.20850
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- Publication type:
- Article
10
A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of water.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 945, doi. 10.1002/jcc.20852
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- Publication type:
- Article
11
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 957, doi. 10.1002/jcc.20853
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- Article
12
A self-organizing algorithm for molecular alignment and pharmacophore development.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 965, doi. 10.1002/jcc.20854
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- Publication type:
- Article
13
RNA conformational sampling. I. Single-nucleotide loop closure.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 926, doi. 10.1002/jcc.20851
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- Publication type:
- Article
14
Molecular modeling of polymer–clay nanocomposite precursors: Lysine in montmorillonite interlayers.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 983, doi. 10.1002/jcc.20855
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- Publication type:
- Article
15
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 994, doi. 10.1002/jcc.20859
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- Publication type:
- Article
16
A flexible implementation of frozen-density embedding for use in multilevel simulations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 1011, doi. 10.1002/jcc.20861
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- Publication type:
- Article
17
An improved SCPF scheme for polarization energy calculations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 988, doi. 10.1002/jcc.20856
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- Publication type:
- Article
18
Linear-scaling Cholesky decomposition.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 1004, doi. 10.1002/jcc.20862
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- Publication type:
- Article