Cover Image.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1, doi. 10.1002/jcc.26691
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 16
Results: 8
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Benchmark calculations of proton affinity and gas‐phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para‐substituted benzaldehyde compounds.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1106, doi. 10.1002/jcc.26538
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- Publication type:
- Article
3
Stabilization of group 14 elements E = C, Si, Ge by hetero‐bileptic ligands cAAC, MCO<sub>n</sub> with push‐pull mechanism.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1159, doi. 10.1002/jcc.26530
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- Publication type:
- Article
4
[10]annulene: Electrocyclization mechanisms.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1150, doi. 10.1002/jcc.26529
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- Publication type:
- Article
5
Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1138, doi. 10.1002/jcc.26528
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- Publication type:
- Article
6
Quadruple chemical bonding in the diatomic anions TcN<sup>−</sup>, RuC<sup>−</sup>, RhB<sup>−</sup>, and PdBe<sup>−</sup>.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1126, doi. 10.1002/jcc.26527
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- Publication type:
- Article
7
The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1118, doi. 10.1002/jcc.26526
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- Publication type:
- Article
8
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 16, p. 1101, doi. 10.1002/jcc.26286
- Publication type:
- Article