Accurate Ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 337, doi. 10.1002/jcc.23137
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 5
Results: 14
1
2
Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 394, doi. 10.1002/jcc.23158
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- Publication type:
- Article
3
Extending Hirshfeld-I to bulk and periodic materials.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 405, doi. 10.1002/jcc.23088
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- Publication type:
- Article
4
Molecular rectification in triangularly shaped graphene nanoribbons.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 360, doi. 10.1002/jcc.23142
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- Publication type:
- Article
5
Reply to 'comment on 'extending hirshfeld-I to bulk and periodic materials''.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 422, doi. 10.1002/jcc.23193
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- Publication type:
- Article
6
Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 366, doi. 10.1002/jcc.23143
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- Publication type:
- Article
7
Cover Image, Volume 34, Issue 5.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. i, doi. 10.1002/jcc.23239
- Publication type:
- Article
8
On the choice of a reference state for one-step perturbation calculations between polar and nonpolar molecules in a polar environment.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 387, doi. 10.1002/jcc.23146
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- Publication type:
- Article
9
Esters flash point prediction using artificial neural networks.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 355, doi. 10.1002/jcc.23139
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- Publication type:
- Article
10
Inside Cover, Volume 34, Issue 5.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. iii, doi. 10.1002/jcc.23240
- Publication type:
- Article
11
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 346, doi. 10.1002/jcc.23138
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- Publication type:
- Article
12
Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 379, doi. 10.1002/jcc.23145
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- Publication type:
- Article
13
Comment on 'Extending hirshfeld-i to bulk and periodic materials'.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 418, doi. 10.1002/jcc.23191
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- Publication type:
- Article
14
How water molecules modulate the hydration of CO<sub>2</sub> in water solution: Insight from the cluster-continuum model calculations.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 5, p. 372, doi. 10.1002/jcc.23144
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- Publication type:
- Article