Topological indices computing on random chain structures.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26589
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- Article
Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 8
Results: 17
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The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26588
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- Article
3
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: I. Ground state.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26586
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- Article
4
A computational insight on designing low electronic energy gap benzothiadiazole/benzoselenadiazole–pyrrole copolymers.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26585
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- Article
5
Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26584
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- Article
6
MP2 versus density functional theory calculations in CO<sub>2</sub>‐sequestration reactions with anions: Basis set extrapolation and solvent effects.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26583
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- Article
7
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26582
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- Article
8
Simultaneous exhibition of positive and negative cooperativity by purely CH⋯O H‐bonded (1,3‐cyclohexanedione)<sub>n</sub> (n = 2–6) clusters: A density functional theoretical investigation.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26581
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9
Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory study.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26580
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10
On the signless Laplacian Estrada index of uniform hypergraphs.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26579
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- Article
11
Cisplatin under oriented external electric fields: A deeper insight into electrochemotherapy at the molecular level.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26578
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12
Keto‐enol tautomerism of the 4,5‐dimethyl‐2‐(2′‐hydroxyphenyl)imidazole in water solution: Modeling equilibrium between neutral forms and accurate assignment of the absorption bands.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26577
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- Article
13
First‐principle study of the properties in BaTiO<sub>3</sub> and the electronic structure of H<sub>2</sub>O adsorption on BaTiO<sub>3</sub>.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26576
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14
Ab initio study of anisotropic properties in isomorphic TiX<sub>2</sub> (X = S, Se, Te).
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26575
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- Article
15
Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26574
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16
Cover Image, Volume 121, Issue 8.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26294
- Publication type:
- Article
17
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26293
- Publication type:
- Article