Computing Molecular Descriptors of Boron Icosahedral sheet.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27443
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- Article
Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 13
Results: 10
1
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A quantum chemical investigation of energetic, geometric, mechanistic, and kinetic aspects of multiple proton transfer in cyclic H<sub>2</sub>O, H<sub>2</sub>S, and H<sub>2</sub>O‐H<sub>2</sub>S clusters.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27442
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- Publication type:
- Article
3
On the wavefunction cutoff factors of atomic hydrogen confined by an impenetrable spherical cavity.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27441
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- Publication type:
- Article
4
Effects of Fe and Li<sub>2</sub>MnO<sub>3</sub>‐like domains on structural stability in Co‐free Li‐rich layered oxide cathodes.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27440
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- Article
5
DFT insight on stability, optoelectronic, and thermoelectric features of Na<sub>3</sub>XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27439
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- Article
6
Integrated quantum chemical calculations, predictive toxicity assessment, absorption, distribution, metabolism, excretion and toxicity profiling and molecular docking analysis to unveil the therapeutic potential of non‐oxovanadium(IV) and organotin(IV) complexes targeting breast cancer cells
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27438
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- Article
7
Recent mathematical advances in coupled cluster theory.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27437
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- Article
8
Li‐decorated black phosphorene: A promising platform for gas molecule adsorption.
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- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27427
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- Article
9
Exploring charge transfer effects on linear, non‐linear optical, and dye‐sensitized solar cell properties: A DFT and TD‐DFT investigation of carbazole and aniline‐based dyes.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27419
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- Article
10
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2024, v. 124, n. 13, p. 1, doi. 10.1002/qua.27162
- Publication type:
- Article