Cover Image, Volume 119, Issue 11.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25948
- Publication type:
- Article
Works matching IS 00207608 AND DT 2019 AND VI 119 AND IP 11
Results: 12
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Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH<sub>3</sub>F and F<sub>2</sub>TO/H<sub>2</sub>TO (T = C, Si, Ge).
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25910
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- Publication type:
- Article
3
Solvent effect on stabilization energy: An approach based on density functional reactivity theory.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25909
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- Publication type:
- Article
4
Spin‐inversion mechanisms in the reactions of transition metal cations (Sc<sup>+</sup>, Ti<sup>+</sup>, V<sup>+</sup>, Cr<sup>+</sup>, Mn<sup>+</sup>, Fe<sup>+</sup>, Co<sup>+</sup>, Ni<sup>+</sup>, and Cu<sup>+</sup>) with OCS in the gas phase: A perspective from automated reaction path search calculations
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25908
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- Publication type:
- Article
5
A 3‐D bonding perspective of the factors influencing the relative stability of the S<sub>1</sub>/S<sub>0</sub> conical intersections of the penta‐2,4‐dieniminium cation (PSB3).
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25903
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- Publication type:
- Article
6
Global reactivity indexes and nonparametric statistics in the study of the proapoptotic activity of coumarins.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25902
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- Publication type:
- Article
7
Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25900
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- Publication type:
- Article
8
The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25899
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- Publication type:
- Article
9
Theoretical prediction of valence and Rydberg excited states: Minnesota exchange‐correlation functionals vs symmetry adapted cluster‐configuration interaction.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25898
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- Publication type:
- Article
10
Ab‐initio study of electronic, optical, thermal, and transport properties of Cr<sub>4</sub>AlB<sub>6</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25897
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- Publication type:
- Article
11
Relativistic effects on the ring current strengths of the substituted borazine: B<sub>3</sub>N<sub>3</sub>H<sub>6</sub> (X=H, F, Cl, Br, I, At).
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25859
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- Article
12
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25740
- Publication type:
- Article