A DFT study on reaction of eupatilin with hydroxyl radical in solution.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 966, doi. 10.1002/qua.24060
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 7
Results: 22
1
2
Electronic structure and coordination chemistry of phenanthridine ligand in first-row transition metal complexes: A DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 985, doi. 10.1002/qua.24071
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- Publication type:
- Article
3
Quantum chemical study of IrF<sub> n</sub> ( n = 1-7) clusters: An investigation of superhalogen properties.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 959, doi. 10.1002/qua.24053
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- Publication type:
- Article
4
Protonation of 5-methylhydantoin and its thio derivatives in the gas phase: A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 908, doi. 10.1002/qua.24017
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- Publication type:
- Article
5
Cover Image, Volume 113, Issue 7.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. i, doi. 10.1002/qua.24412
- Publication type:
- Article
6
Book review: Advances in quantum chemistry: Unstable states in the continuous spectra, part 2: Interpretation, theory, and applications.
- Published in:
- 2013
- By:
- Publication type:
- Book Review
7
Computational studies on the injection, transport, absorption, and phosphoresce properties of a series of cationic iridium (III) complexes [Ir(C∧N)<sub>2</sub>(L)<sub>2</sub>]<sup>+</sup> (C∧N = ppy, tpy, dfppy, bzq).
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 1010, doi. 10.1002/qua.24104
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- Publication type:
- Article
8
Conformational analysis, tautomeric preference, intramolecular hydrogen bonding, and solvent effect on dinitrosamine: A quantum chemical study.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 1026, doi. 10.1002/qua.24115
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- Publication type:
- Article
9
Comprehensive understanding of size-, shape-, and composition-dependent polarizabilities of Si<sub> m</sub>C<sub> n</sub> ( m, n = 1-4) clusters.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 949, doi. 10.1002/qua.24041
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- Publication type:
- Article
10
Energetic stability and electronic properties of exohedral derivatives of C<sub>20</sub>: C<sub>20</sub>X<sub>n</sub> (X = H, F, Cl; n = 1-4).
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 925, doi. 10.1002/qua.24034
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- Publication type:
- Article
11
Embedding scaling relations in Padé approximants: Detours to tame divergent perturbation series.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 916, doi. 10.1002/qua.24025
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- Publication type:
- Article
12
Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 891, doi. 10.1002/qua.24009
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- Publication type:
- Article
13
Inverse sandwich complexes based on low-valent group 13 elements and cyclobutadiene: A theoretical investigation on E-C<sub>4</sub>H<sub>4</sub>-E (E = Al, Ga, In, Tl).
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 1018, doi. 10.1002/qua.24114
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- Publication type:
- Article
14
Quantum-chemical study of the spin transition complex [Fe(bt)<sub>2</sub>(NCS)<sub>2</sub>] (bt=2,2′-bithiazoline).
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 943, doi. 10.1002/qua.24040
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- Publication type:
- Article
15
Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 902, doi. 10.1002/qua.24010
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- Publication type:
- Article
16
One-electron pseudopotential study of the alkali hydride cation NaH<sup>+</sup>: Structure, spectroscopy, transition dipole moments, and radiative lifetimes.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 1003, doi. 10.1002/qua.24083
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- Publication type:
- Article
17
The role of aromaticity on the building of nanohybrid materials functionalized with metalated (Au(III), Ag(III), Cu(III)) extended porphyrins and single-walled carbon nanohorns: A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 1034, doi. 10.1002/qua.24121
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- Publication type:
- Article
18
Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 975, doi. 10.1002/qua.24065
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- Publication type:
- Article
19
Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 934, doi. 10.1002/qua.24036
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- Publication type:
- Article
20
Rate constants calculation of hydrogen abstraction reactions CH<sub>3</sub>CHBr + HBr and CH<sub>3</sub>CBr<sub>2</sub> + HBr.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 997, doi. 10.1002/qua.24076
- By:
- Publication type:
- Article
21
Reactivity of amines with hypochlorous acid: Computational study of steric, electronic, and medium effects.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 881, doi. 10.1002/qua.24007
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- Publication type:
- Article
22
Inside Cover, Volume 113, Issue 7.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. iii, doi. 10.1002/qua.24413
- Publication type:
- Article