Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26271
- Publication type:
- Article
Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 12
Results: 17
1
2
Cover Image, Volume 120, Issue 12.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26241
- Publication type:
- Article
3
Rényi and Tsallis entropies of the Dirichlet and Neumann one‐dimensional quantum wells.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26220
- By:
- Publication type:
- Article
4
Theoretical studies to estimate the skin sensitization potential of chemicals of the Schiff base domain.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26218
- By:
- Publication type:
- Article
5
Influence of alloying elements on the mechanical and thermodynamic properties of ZrB<sub>12</sub> ceramics from first‐principles calculations.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26217
- By:
- Publication type:
- Article
6
Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26216
- By:
- Publication type:
- Article
7
A mathematical discussion of Pons Viver's implementation of Löwdin's spin projection operator.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26215
- By:
- Publication type:
- Article
8
Using ONIOM calculations to investigate the abilities of simple and nitrogen, boron, sulfur‐doped carbon nanotubes in sensing of carbon monoxide.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26214
- By:
- Publication type:
- Article
9
Structures, g‐tensors, and hyperfine coupling constants of L‐α‐alanine radicals in radiation dosimetry: An ab initio molecular dynamics simulation study.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26211
- By:
- Publication type:
- Article
10
Intriguing generative metabolism discovery of reactive metabolite nitroso of lapatinib and relevant structural modification.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26210
- By:
- Publication type:
- Article
11
Steiner degree distance indices: Chemical applicability and bounds.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26209
- By:
- Publication type:
- Article
12
Electron correlation effects in cobalt fluorides CoF<sub>n</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26203
- By:
- Publication type:
- Article
13
Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26202
- By:
- Publication type:
- Article
14
Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26201
- By:
- Publication type:
- Article
15
Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd<sub>3</sub>XY (X = Ga, In and Y = B, N).
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26197
- By:
- Publication type:
- Article
16
Comparative study of the photoassociation reaction of He + X<sup>+</sup>→ HeX<sup>+</sup> (X = H, D): Including multiphoton transitions and dissociations.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26196
- By:
- Publication type:
- Article
17
Electron‐donor substituents on the dppz‐based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 12, p. 1, doi. 10.1002/qua.26167
- By:
- Publication type:
- Article