Electronic structure of a beryllium half-sandwich complex, Be(η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>).
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 2981, doi. 10.1002/qua.24180
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 18
Results: 20
1
2
Exploring the surface reactivity of Ag nanoparticles with antimicrobial activity: A DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3033, doi. 10.1002/qua.24207
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- Publication type:
- Article
3
DFT modeling of band shifts and widths in the absorption spectrum of a 9-(diphenylamino)acridine/silica receptor center upon its interaction with gas-phase NH<sub>3</sub>, C<sub>2</sub>H<sub>5</sub>OH, and (CH<sub>3</sub>)<sub>2</sub>CO molecules.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3110, doi. 10.1002/qua.24257
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- Publication type:
- Article
4
Influence of intermolecular interactions on spectral-luminescent properties of a polyatomic molecule.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3039, doi. 10.1002/qua.24220
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- Publication type:
- Article
5
Generalized oscillator strength of endohedral molecules.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3119, doi. 10.1002/qua.24293
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- Publication type:
- Article
6
Intermolecular interactions-From some general features to conformational autocatalysis.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3091, doi. 10.1002/qua.24264
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- Publication type:
- Article
7
Beryllium cluster cages endohedrally doped by hydrogen: H<sub>2</sub>@Be<sub>n</sub> (8 ≤ n ≤ 14).
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3068, doi. 10.1002/qua.24235
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- Article
8
Inside Cover, Volume 112, Issue 18.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. iii, doi. 10.1002/qua.24312
- Publication type:
- Article
9
Net spin and polarization components of the spin density for the single determinant in the basis of paired orbitals.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3052, doi. 10.1002/qua.24228
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- Publication type:
- Article
10
Modeling molecular interactions by analytic potentials: Analytic perturbation treatment.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 2986, doi. 10.1002/qua.24136
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- Publication type:
- Article
11
Comparison of zinc and magnesium clusters in their reaction with organochlorides: Toward a molecular picture of grignard reagent formation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3002, doi. 10.1002/qua.24187
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- Publication type:
- Article
12
Cover Image, Volume 112, Issue 19.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. i, doi. 10.1002/qua.24311
- Publication type:
- Article
13
Computational strategy for graphene: Insight from odd electrons correlation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3076, doi. 10.1002/qua.24263
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- Publication type:
- Article
14
The theoretical studies of interactions of the OH<sup>−</sup>(H<sub>2</sub>O) <sub>n</sub> clusters evolution toward the hydroxide anion hydration.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3046, doi. 10.1002/qua.24227
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- Publication type:
- Article
15
A generalized BEC picture of superconductors.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3018, doi. 10.1002/qua.24193
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- Publication type:
- Article
16
On the representation matrices for the symmetric group adapted to electron-pair and electron-group wave functions using graphical methods of spin algebras.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3098, doi. 10.1002/qua.24262
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- Publication type:
- Article
17
Solvatofluorochromism and twisted intramolecular charge-transfer state of the nile red dye.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3059, doi. 10.1002/qua.24233
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- Publication type:
- Article
18
Pseudo jahn-teller origin of bending distortions in renner-teller molecules and its spectroscopic implications.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3025, doi. 10.1002/qua.24204
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- Publication type:
- Article
19
On analytical properties of the diamagnetic permeability in the presence of the spatial dispersion.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 2998, doi. 10.1002/qua.24185
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- Publication type:
- Article
20
Estimating stacking interaction energy using atom in molecules properties: Homodimers of benzene and pyridine.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 18, p. 3008, doi. 10.1002/qua.24189
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- Publication type:
- Article