Cover Image, Volume 116, Issue 17.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. i, doi. 10.1002/qua.25210
- Publication type:
- Article
Works matching IS 00207608 AND DT 2016 AND VI 116 AND IP 17
Results: 8
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Issue information.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1269, doi. 10.1002/qua.25211
- Publication type:
- Article
3
Tuning of the electronic properties of H-passivated armchair graphene nanoribbons by mild border oxidation: Theoretical study on periodic models.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1281, doi. 10.1002/qua.25173
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- Publication type:
- Article
4
Mechanistic insights into regioselective polymerization of 1,3-Dienes catalyzed by a bipyridine-ligated iron complex: A DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1274, doi. 10.1002/qua.25167
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- Publication type:
- Article
5
Estimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1285, doi. 10.1002/qua.25174
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- Publication type:
- Article
6
Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B<sub>12</sub>N<sub>12</sub>-M (M = Li, Na, K).
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1296, doi. 10.1002/qua.25177
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- Publication type:
- Article
7
Study of some simple approximations to the non-interacting kinetic energy functional.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1313, doi. 10.1002/qua.25179
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- Publication type:
- Article
8
Simplified Box Orbitals (SBO) for H To Ar atoms: Exact expressions, SBO-3G approximations, and relations with the ZDO approximation.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 17, p. 1303, doi. 10.1002/qua.25178
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- Publication type:
- Article