Cover Image, Volume 118, Issue 14.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25701
- Publication type:
- Article
Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 14
Results: 22
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The Liu‐Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell‐inducing traits: Atoms.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25601
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3
Spatially resolved characterization of electron localization and delocalization in molecules: Extending the Kohn‐Resta approach.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25600
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- Article
4
A computational investigation of the sulphuric acid‐catalysed 1,4‐hydrogen transfer in higher Criegee intermediates.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25599
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5
Single‐ and double‐electron reductions of CO<sub>2</sub> by using superalkalis: An ab initio study.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25598
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- Article
6
Explicitly correlated variational estimates of the energy levels of negative hydrogen ion under spatial confinement.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25597
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- Article
7
Information‐entropic measures in free and confined hydrogen atom.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25596
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8
Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25595
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- Article
9
Lower scaling approximation to EOM‐CCSD: A critical assessment of the ionization problem.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25594
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- Publication type:
- Article
10
Fixation of nitrous oxide (N<sub>2</sub>O) by 1, 4, 2, 5‐diazadiborinine: A DFT study.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25593
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11
Water adsorption on the surface of Ni‐ and Co‐based layer‐structured cathode materials for lithium‐ion batteries.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25591
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- Article
12
Thermodynamic properties of diatomic molecule systems under SO(2,1)‐anharmonic Eckart potential.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25589
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13
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25588
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14
Relativistic effects on inversion barriers of pyramidal group 15 hydrides.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25585
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- Article
15
Fine structure in the hydrogen atom boxed in a spherical impenetrable cavity.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25584
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- Publication type:
- Article
16
Reaction mechanism and modeling study for the oxidation by SO<sub>2</sub> of o‐xylene and p‐xylene in Claus process.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25583
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17
Mechanistic study on gold(I)‐catalyzed crosscoupling of diazo compounds: A DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25581
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- Publication type:
- Article
18
Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25580
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- Publication type:
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19
Exploring the catalytic efficiency of X‐doped (X=B, N, P) graphene in oxygen reduction reaction: Influence of solvent and border effects.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25579
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20
Dispersion corrected interaction of polar and nonpolar fluids confined within carbon nanotubes: Density functional theoretical analysis using Grimme's D3 scheme.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25578
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21
Ritz variational method for the high‐lying nonautoionizing doubly excited <sup>1,3</sup>F<sup>e</sup> states of two‐electron atoms.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25577
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22
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25476
- Publication type:
- Article