Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26126
- Publication type:
- Article
Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 2
Results: 17
1
2
Cover Image, Volume 120, Issue 2.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26125
- Publication type:
- Article
3
Generation of ground‐state structures and electronic properties of ternary Al<sub>x</sub>Ti<sub>y</sub>Ni<sub>z</sub> clusters (x + y + z = 6) with a two‐stage density functional theory global search approach.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26079
- By:
- Publication type:
- Article
4
Analytical Shannon information entropies for all discrete multidimensional hydrogenic states.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26077
- By:
- Publication type:
- Article
5
Influence of ring position on the temporal dependence of charge movement in a switchable [2]rotaxane.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26078
- By:
- Publication type:
- Article
6
Generalized relativistic effective core potentials for superheavy elements.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26076
- By:
- Publication type:
- Article
7
Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26075
- By:
- Publication type:
- Article
8
Thermochemical spin‐orbit corrections for atomic platinum (Pt).
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26074
- By:
- Publication type:
- Article
9
Nature of mercury inclusion in intermediate 6‐valence electron [M@Au<sub>8</sub>Hg<sub>x</sub>(PPh<sub>3</sub>)<sub>8</sub>]<sup>n+</sup> (M = Au, Pd, Pt; x = 0‐2) protected gold superatoms: Insights from relativistic density functional theory calculations
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26068
- By:
- Publication type:
- Article
10
Exploring odd‐even effects of simple oligomer‐like DRCNnT series: a study based on density functional theory/time‐dependent density functional theory calculations.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26066
- By:
- Publication type:
- Article
11
Promising hole‐transporting materials for perovskite solar cells: Modulation of the electron‐deficient units in triphenylamine derivative‐based molecules.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26070
- By:
- Publication type:
- Article
12
First principle investigation of the thermomechanical properties of type A carbonated apatite.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26069
- By:
- Publication type:
- Article
13
Study on mechanism of hydrogen adsorption on WO<sub>3</sub>, W<sub>20</sub>O<sub>58</sub>, and W<sub>18</sub>O<sub>49</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26072
- By:
- Publication type:
- Article
14
Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26071
- By:
- Publication type:
- Article
15
Methane dehydrogenation on Cu and Ni surfaces with low and moderate oxygen coverage.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26065
- By:
- Publication type:
- Article
16
Python implementation of the restrained electrostatic potential charge model.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26035
- By:
- Publication type:
- Article
17
Complex absorbing potentials for stark resonances.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 2, p. N.PAG, doi. 10.1002/qua.26067
- By:
- Publication type:
- Article