Cover Image, Volume 118, Issue 5.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25467
- Publication type:
- Article
Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 5
Results: 8
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A sobering assessment of small‐molecule force field methods for low energy conformer predictions.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25512
- By:
- Publication type:
- Article
3
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25586
- Publication type:
- Article
4
Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S‐doped TiO<sub>2</sub> anatase within the DFT <italic>+ U</italic> approach.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25505
- By:
- Publication type:
- Article
5
Simulated Raman spectra of four tetraphenylbutadiene polymorphs.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25503
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- Publication type:
- Article
6
Second‐order elastic constants of hexagonal hydroxylapatite (P6<sub>3</sub>) from <italic>ab initio</italic> quantum mechanics: Comparison between DFT functionals and basis sets.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25500
- By:
- Publication type:
- Article
7
Th@C<sub>76</sub>. Computational characterization of larger actinide endohedral fullerenes.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25501
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- Publication type:
- Article
8
HNgBeF<sub>3</sub> (Ng = Ar‐Rn): Superhalogen‐supported noble gas insertion compounds.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 5, p. 1, doi. 10.1002/qua.25499
- By:
- Publication type:
- Article