Mostar indices of SiO<sub>2</sub> nanostructures and melem chain nanostructures.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26520
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Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 5
Results: 32
1
2
Ordering trees by their ABC spectral radii.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26519
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- Article
3
IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26510
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4
Generalized quantum similarity index: An application to pseudoharmonic oscillator with isospectral potentials in 3D.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26517
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- Article
5
Extremal graphs on geometric‐arithmetic index of tetracyclic chemical graphs.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26516
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- Article
6
Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO<sub>2</sub> hydroboration.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26512
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7
On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26511
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8
Optical analysis of quantum dot with velocity‐dependent potential.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26518
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- Article
9
Mechanical behavior of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure: Ab initio study.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26509
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- Publication type:
- Article
10
Self‐catalytic mechanism of prebiotic reactions: II. From urea and glycinamide to hypoxanthine.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26508
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- Article
11
First‐principles study of the adsorption mechanism of SO<sub>2</sub> and CF<sub>4</sub> on the α‐Al<sub>2</sub>O<sub>3</sub> (0001) surface.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26507
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- Article
12
Performance of NO<sub>2</sub>‐rich multifunctionalized C<sub>60</sub> derivatives as new high‐energy‐density nanomaterials.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26504
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- Article
13
A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26503
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- Article
14
AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26502
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- Article
15
POMzites: A roadmap for inverse design in metal oxide chemistry.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26493
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- Article
16
Visualizing NMR‐shielding effect in fullerene‐ZnPc aggregates: Characteristic patterns of ZnP‐based hosts and encapsulation nature from DFT calculations.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26500
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- Article
17
Calculation of information entropies for the 1s<sup>2</sup> state of helium‐like ions.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26499
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18
Quantum‐phase transitions in 1D Heisenberg spin systems.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26498
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- Article
19
Mechanistic investigation on ethanol‐to‐butadiene conversion reaction over metal oxide clusters.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26494
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- Article
20
A first‐principles approach for treating wastewaters.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26501
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21
Relativistic structural characterization of molybdenum and tungsten disulfide materials.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26492
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22
Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26491
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23
Theoretical insights on the luminescent mechanism of an efficient aggregation‐induced nondoped delayed fluorescence emitter using QM/MM method.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26490
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- Article
24
Tsallis q‐exponentials as atomic orbitals in two‐electron systems.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26489
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25
Theoretical study of magneto‐electronic properties of TmCo<sub>2</sub> and NdCo<sub>2</sub> intermetallic compounds through density functional theory calculations.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26488
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26
Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26487
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27
Insight into incident photon to current conversion efficiency in chlorophylls.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26483
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28
A systematic benchmarking of <sup>31</sup> P and <sup>19</sup> F NMR chemical shift predictions using different DFT/GIAO methods and applying linear regression to improve the prediction accuracy.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26482
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29
Machine learning lattice parameters of monoclinic double perovskites.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26480
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30
Flat crown ethers with planar tetracoordinate carbon atoms.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26479
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31
Cover Image, Volume 121, Issue 5.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26288
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32
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2021, v. 121, n. 5, p. 1, doi. 10.1002/qua.26287
- Publication type:
- Article