Electronic activity in chelotropic and cycloaddition reactions.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2142, doi. 10.1002/qua.23192
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 9
Results: 20
1
2
Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2135, doi. 10.1002/qua.23208
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- Publication type:
- Article
3
Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2062, doi. 10.1002/qua.23134
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- Publication type:
- Article
4
Spin-orbit absorption spectroscopy of transition metal hydrides: A TD-DFT and MS-CASPT2 study of HM(CO)<sub>5</sub> (M = Mn, Re).
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2085, doi. 10.1002/qua.23219
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- Publication type:
- Article
5
Structural and binding properties of metal ion chelators relevant to Alzheimer's disease. A theoretical investigation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2109, doi. 10.1002/qua.23185
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- Publication type:
- Article
6
Theoretical study of the polymerization of p- tert-butyl-anisol.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2154, doi. 10.1002/qua.23162
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- Publication type:
- Article
7
The Importance of the DFT method on the computation of the second hyperpolarizability of semiconductor clusters of increasing size: A critical analysis on prolate aluminum phosphide clusters.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2115, doi. 10.1002/qua.23184
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- Publication type:
- Article
8
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2098, doi. 10.1002/qua.23195
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- Article
9
Preface.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2031, doi. 10.1002/qua.23260
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- Publication type:
- Article
10
Toward anharmonic computations of vibrational spectra for large molecular systems.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2185, doi. 10.1002/qua.23224
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- Publication type:
- Article
11
Ab initio effective rotational Hamiltonians: A comparative study.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2201, doi. 10.1002/qua.23183
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- Publication type:
- Article
12
Vibrational analysis beyond the harmonicity from Ab initio molecular dynamics: Case of cytosine in its anhydrous and aqueous forms.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2221, doi. 10.1002/qua.23194
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- Publication type:
- Article
13
DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2032, doi. 10.1002/qua.23011
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- Publication type:
- Article
14
Infrared spectra of charge-solvated versus salt-bridge conformations of glycine-, serine-, and cysteine-Ca<sup>2+</sup> complexes.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2126, doi. 10.1002/qua.23169
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- Publication type:
- Article
15
Spectroscopic properties of mono- and bis-azopyrroles.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2043, doi. 10.1002/qua.23019
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- Publication type:
- Article
16
Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2160, doi. 10.1002/qua.23160
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- Publication type:
- Article
17
Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2171, doi. 10.1002/qua.23205
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- Publication type:
- Article
18
Pyrrolidine-based dye-sensitized solar cells: A time-dependent density functional theory investigation of the excited state electronic properties.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2072, doi. 10.1002/qua.23153
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- Publication type:
- Article
19
Quantifying the performance of conventional DFT methods on a class of difficult problems: The interaction (hyper)polarizability of two water molecules as a test case.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2231, doi. 10.1002/qua.23186
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- Publication type:
- Article
20
CCSD(T)-F12 investigations on HBNH and its isotopologues.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2051, doi. 10.1002/qua.23061
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- Publication type:
- Article