Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1866, doi. 10.1002/jcc.25838
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 20
Results: 8
1
2
Molecular dynamics study of a new metastable allotropic crystalline form of gallium—supertetrahedral gallium.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1861, doi. 10.1002/jcc.25837
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- Publication type:
- Article
3
Nature of halogen‐centered intermolecular interactions in crystal growth and design: Fluorine‐centered interactions in dimers in crystalline hexafluoropropylene as a prototype.
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- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1836, doi. 10.1002/jcc.25836
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- Publication type:
- Article
4
Modeling halogen bonding with planewave density functional theory: Accuracy and challenges.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1829, doi. 10.1002/jcc.25835
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- Publication type:
- Article
5
Combining the biased and unbiased sampling strategy into one convenient free energy calculation method.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1806, doi. 10.1002/jcc.25834
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- Publication type:
- Article
6
Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1816, doi. 10.1002/jcc.25833
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. 1801, doi. 10.1002/jcc.25494
- Publication type:
- Article
8
Cover Image, Volume 40, Issue 20.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 20, p. C1, doi. 10.1002/jcc.25439
- Publication type:
- Article