Cover Image, Volume 119, Issue 10.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25947
- Publication type:
- Article
Works matching IS 00207608 AND DT 2019 AND VI 119 AND IP 10
Results: 12
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NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25896
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- Article
3
Multicomponent QM study on the reaction of HOSO + NO<sub>2</sub> with H<sub>2</sub>O: Nuclear quantum effect on structure and reaction energy profile.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25895
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- Publication type:
- Article
4
Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H<sub>2</sub> formation on a nanographene surface (coronene).
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25893
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- Publication type:
- Article
5
Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25892
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- Publication type:
- Article
6
DFT study on electronic properties of single‐ and double‐shell icosahedral fullerenes.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25890
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- Publication type:
- Article
7
The gas‐phase ozonolysis reaction of methylbutenol: A mechanistic study.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25888
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- Publication type:
- Article
8
On the shell‐confined atom problem.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25887
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- Publication type:
- Article
9
Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25885
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- Article
10
The generation of ground‐state structures and electronic properties of ternary Al<sub>k</sub>Ti<sub>l</sub>Ni<sub>m</sub> clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25884
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- Publication type:
- Article
11
Environmental effects on the charge transfer properties of Graphene quantum dot based interfaces.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25882
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- Publication type:
- Article
12
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25739
- Publication type:
- Article