Encapsulation of Mg<sub>2</sub> inside a C<sub>60</sub> cage forms an electride.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1645, doi. 10.1002/jcc.26207
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 17
Results: 10
1
2
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra.
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- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1638, doi. 10.1002/jcc.26206
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- Publication type:
- Article
3
Surface‐enhanced Raman scattering of M<sub>2</sub>–pyrazine–M<sub>2</sub> (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence.
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- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1628, doi. 10.1002/jcc.26205
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- Publication type:
- Article
4
Quantum chemical topology from tight augmented core densities.
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- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1616, doi. 10.1002/jcc.26204
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- Publication type:
- Article
5
Exhaustive search of the configurational space of heat‐shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1606, doi. 10.1002/jcc.26203
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- Publication type:
- Article
6
Fluorine as a Lewis acid: A symmetry‐adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF⋯NH<sub>3</sub> complex.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1598, doi. 10.1002/jcc.26202
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- Publication type:
- Article
7
Positron–electron correlation‐polarization potential model for positron binding in polyatomic molecules.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1576, doi. 10.1002/jcc.26200
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- Publication type:
- Article
8
Cover Image, Volume 41, Issue 17.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. C1, doi. 10.1002/jcc.25939
- Publication type:
- Article
9
Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1586, doi. 10.1002/jcc.26201
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- Article
10
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1571, doi. 10.1002/jcc.25940
- Publication type:
- Article