'First-Principles' kinetic monte carlo simulations revisited: CO oxidation over RuO<sub>2</sub>(110).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 757, doi. 10.1002/jcc.22902
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 7
Results: 10
1
2
Recent performance improvements to the DFT and TDDFT in GAMESS.
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- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 723, doi. 10.1002/jcc.22890
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- Article
3
Mechanisms of the cascade synthesis of substituted 4-amino-1,2,4-triazol-3-one from huisgen zwitterion and aldehyde hydrazone: A DFT study.
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- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 715, doi. 10.1002/jcc.22906
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- Article
4
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 748, doi. 10.1002/jcc.22898
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- Article
5
Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals.
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- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 810, doi. 10.1002/jcc.22901
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- Article
6
Interactive quantum chemistry: A divide-and-conquer ASED-MO method.
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- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 779, doi. 10.1002/jcc.22905
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- Article
7
Highlighting and trying to overcome a serious drawback with qspr studies; data collection in different experimental conditions (mixed-QSPR).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 732, doi. 10.1002/jcc.22892
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- Article
8
A discriminative Ramachandran potential of mean force aimed at minimizing secondary structure bias.
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- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 791, doi. 10.1002/jcc.22908
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- Article
9
Electronic structure and thermochemical properties of silicon-doped lithium clusters Li<sub> n</sub>Si<sup>0/+</sup>, n = 1-8: New insights on their stability.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 800, doi. 10.1002/jcc.22911
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- Article
10
Ab initio calculation of structure and transport properties of He...X (X = Zn, Cd, Hg) van der Waals complexes.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 7, p. 767, doi. 10.1002/jcc.22904
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- Publication type:
- Article