The effect of off‐centerσ‐hole on the atom‐centered partial charges in halogenated molecules.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 864, doi. 10.1002/jcc.26841
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 12
Results: 7
1
2
Valence energy correction for electron reactive force field.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 870, doi. 10.1002/jcc.26844
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- Publication type:
- Article
3
Towards improved FAIRness of the ThermoML Archive.
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- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 879, doi. 10.1002/jcc.26842
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- Publication type:
- Article
4
PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 847, doi. 10.1002/jcc.26840
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- Publication type:
- Article
5
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 839, doi. 10.1002/jcc.26839
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- Publication type:
- Article
6
Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E<sub>10</sub> (TM = Fe, Co, Ni; E = Ge, Sn, Pb).
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 828, doi. 10.1002/jcc.26838
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 12, p. 823, doi. 10.1002/jcc.26607
- Publication type:
- Article