Can B3LYP be improved by optimization of the proportions of exchange and correlation functionals?
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 502, doi. 10.1002/qua.24876
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2015 AND VI 115 AND IP 8
Results: 9
1
2
An extensive study of transformation of the diatomics Hamiltonian operator from laboratory- to body-fixed frame.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 510, doi. 10.1002/qua.24881
- By:
- Publication type:
- Article
3
Structural, magnetic, and vibrational properties of stoichiometric clusters of Cr N.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 523, doi. 10.1002/qua.24883
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- Publication type:
- Article
4
Cover Image, Volume 115, Issue 8.
- Published in:
- 2015
- Publication type:
- Other
5
Bound and scattering states for a hyperbolic-type potential in view of a new developed approximation.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 529, doi. 10.1002/qua.24886
- By:
- Publication type:
- Article
6
Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 471, doi. 10.1002/qua.24870
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- Publication type:
- Article
7
A Hybrid statistical mechanics-quantum chemical model for proton transfer in 5-azauracil and 6-azauracil in water solution.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 477, doi. 10.1002/qua.24871
- By:
- Publication type:
- Article
8
Proton dissociation and transfer in hydrated phosphoric acid clusters.
- Published in:
- International Journal of Quantum Chemistry, 2015, v. 115, n. 8, p. 486, doi. 10.1002/qua.24873
- By:
- Publication type:
- Article
9
Issue information.
- Published in:
- 2015
- Publication type:
- Other