Hartree–Fock exchange fitting basis sets for H to Rn.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 167, doi. 10.1002/jcc.20702
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 2
Results: 19
1
2
Symmetry operation measures.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 190, doi. 10.1002/jcc.20772
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- Publication type:
- Article
3
On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 157, doi. 10.1002/jcc.20725
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- Publication type:
- Article
4
A study on orientation and absorption spectrum of interfacial molecules by using continuum model.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 198, doi. 10.1002/jcc.20773
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- Publication type:
- Article
5
Electronic structure and physical properties of M<sub>i</sub>X<sub>i</sub> clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 233, doi. 10.1002/jcc.20781
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- Publication type:
- Article
6
Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 266, doi. 10.1002/jcc.20787
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- Publication type:
- Article
7
Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 280, doi. 10.1002/jcc.20789
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- Publication type:
- Article
8
A comparative study of some red- and blue-shifted linear H-bonded complexes of N<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 298, doi. 10.1002/jcc.20792
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- Publication type:
- Article
9
Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 185, doi. 10.1002/jcc.20717
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- Publication type:
- Article
10
Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN<sub>3</sub>, AgN<sub>3</sub>, and CuN<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 176, doi. 10.1002/jcc.20682
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- Publication type:
- Article
11
Multiple field three dimensional quantitative structure–activity relationship (MF-3D-QSAR).
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 211, doi. 10.1002/jcc.20776
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- Publication type:
- Article
12
Numerical computations of molecular reactions in associated systems caused by the formation of fractal structures.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 220, doi. 10.1002/jcc.20778
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- Publication type:
- Article
13
Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 225, doi. 10.1002/jcc.20782
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- Publication type:
- Article
14
Direct dynamics study on the reaction of acetaldehyde with ozone.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 247, doi. 10.1002/jcc.20783
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- Publication type:
- Article
15
Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 256, doi. 10.1002/jcc.20785
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- Publication type:
- Article
16
PyFrag—Streamlining your reaction path analysis.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 312, doi. 10.1002/jcc.20786
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- Publication type:
- Article
17
Assessment of theoretical methods for the calculation of methyl cation affinities.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 291, doi. 10.1002/jcc.20790
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- Publication type:
- Article
18
pyVib, a computer program for the analysis of infrared and Raman optical activity.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 306, doi. 10.1002/jcc.20784
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- Publication type:
- Article
19
Efficient bond function basis set for π-π interaction energies.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 2, p. 275, doi. 10.1002/jcc.20788
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- Publication type:
- Article