Group‐IV‐based selective CH bond activation of a diamondoid—A density functional theory study.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26638
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Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 11
Results: 17
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First‐principles exploration of MgTi<sub>2</sub>O<sub>5</sub> and MgV<sub>2</sub>O<sub>5</sub> for CO<sub>2</sub> capture and conversion.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26637
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- Article
3
Computational study of inversion‐topomerization pathways in 1,3‐dimethylcyclohexane and 1,4‐dimethylcyclohexane: Ab initio conformational analysis.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26636
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- Article
4
The thermal decomposition behavior of the TNT‐RDX‐Al explosive by molecular kinetic simulation.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26635
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- Publication type:
- Article
5
Dynamics and stability of matter‐wave solitons in cigar‐shaped Bose–Einstein condensates dragged by Pöschl–Teller potential.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26634
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- Article
6
Examining conductance values in the biphenyl molecular switch with reduced density matrices.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26633
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- Article
7
On the second maximum Wiener polarity index of chemical trees of a fixed order.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26631
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- Article
8
Density functional study of atoms spatially confined inside a hard sphere.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26630
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- Article
9
Wiener polarity index and related molecular topological descriptors of titanium oxide nanotubes.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26627
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- Article
10
First‐principles studies on structure stability, segregation, and work function of Mg doped with metal elements.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26626
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- Article
11
A DFT study of structural and thermal properties of 2D layers.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26625
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- Article
12
Computation‐driven synthesis of pentothal sodium.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26624
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- Article
13
Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density‐fitted methods.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26623
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- Article
14
Molecular trees with extremal values of Sombor indices.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26622
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- Article
15
Theoretical mechanistic study of nickel‐catalyzed anti‐Markovnikov hydroarylation of alkenes.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26621
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- Publication type:
- Article
16
Cover Image, Volume 121, Issue 11.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26300
- Publication type:
- Article
17
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 11, p. 1, doi. 10.1002/qua.26299
- Publication type:
- Article