Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.27028
- Publication type:
- Article
Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 23
Results: 9
1
2
Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26993
- By:
- Publication type:
- Article
3
Lithium decorated C<sub>3</sub>N as high capacity reversible hydrogen storage material: Insights from density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26997
- By:
- Publication type:
- Article
4
On analysis of entropy measures for titanium dioxide via rational curve fitting methods.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26996
- By:
- Publication type:
- Article
5
On the three lowest spin states of Na13+: Hybrid Density Functional Theory and benchmark CASSCF(12,12)+CASPT2 studies.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26995
- By:
- Publication type:
- Article
6
Ab initio study of hypothetical Ti<sub>3</sub>AlB<sub>2</sub> and two new designed layered ordered double‐transition metals MAX compound Ti<sub>2</sub>ZrAlB<sub>2</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26994
- By:
- Publication type:
- Article
7
The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26998
- By:
- Publication type:
- Article
8
Multidimensional modeling assisted mining of GDB17 chemical database: A search for polymer donors for organic solar cells and machine learning assisted performance prediction.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26991
- By:
- Publication type:
- Article
9
The basics of quantum computing for chemists.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 23, p. 1, doi. 10.1002/qua.26990
- Publication type:
- Article