Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1759, doi. 10.1002/jcc.23312
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 20
Results: 11
1
2
Inside Cover, Volume 34, Issue 20.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. iii, doi. 10.1002/jcc.23374
- Publication type:
- Article
3
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities.
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- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1775, doi. 10.1002/jcc.23316
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- Article
4
Quantum wave packet and quasiclassical trajectory studies of the reaction H(<sup>2</sup>S) + CH(X<sup>2</sup>Π; v = 0, j = 1) → C(<sup>1</sup>D) + H<sub>2</sub>(X<sup>1</sup>.
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- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1735, doi. 10.1002/jcc.23309
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- Publication type:
- Article
5
Comment on 'QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles'.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1794, doi. 10.1002/jcc.23322
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- Publication type:
- Article
6
Cover Image, Volume 34, Issue 20.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. i, doi. 10.1002/jcc.23373
- Publication type:
- Article
7
DOT2: Macromolecular docking with improved biophysical models.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1743, doi. 10.1002/jcc.23304
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- Publication type:
- Article
8
Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1719, doi. 10.1002/jcc.23315
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- Article
9
Reply to the comment of S. Rayne on 'QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles'.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1796, doi. 10.1002/jcc.23321
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- Publication type:
- Article
10
Application of replica exchange umbrella sampling to protein structure refinement of nontemplate models.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1785, doi. 10.1002/jcc.23325
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- Publication type:
- Article
11
IMSPeptider: A computational peptide collision cross-section area calculator based on a novel molecular dynamics simulation protocol.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1707, doi. 10.1002/jcc.23299
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- Publication type:
- Article