Book review.
- Published in:
- 2012
- By:
- Publication type:
- Book Review
Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 3
Results: 32
1
2
DFT study of the gas-phase thermal decomposition kinetics of 2-ethoxypyridine into 2-pyridone.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 724, doi. 10.1002/qua.23072
- By:
- Publication type:
- Article
3
Solvent effects on S<sub>N</sub>2 reaction between substituted benzyl chloride and chloride ion.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 873, doi. 10.1002/qua.23083
- By:
- Publication type:
- Article
4
Second-order nonlinear optical responses switching of N∧N∧N ruthenium carboxylate complexes with proton-electron transfer.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 779, doi. 10.1002/qua.23054
- By:
- Publication type:
- Article
5
A DFT study on the mechanisms for the cycloaddition reactions between 1-Aza-2-azoniaallene cations and carbodiimides.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 809, doi. 10.1002/qua.23065
- By:
- Publication type:
- Article
6
Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 653, doi. 10.1002/qua.23036
- By:
- Publication type:
- Article
7
Erratum: How to solve the problem of dynamical correlation of electrons in the ground-state helium atom?
- Published in:
- 2012
- By:
- Publication type:
- Erratum
8
Active role of hydrogen bond and ambient water in Meyer-Schuster rearrangements in high-temperature water.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 647, doi. 10.1002/qua.22956
- By:
- Publication type:
- Article
9
Relationship between the molecular structure and the anticancer activity of N-(2-chloroethyl)- N′-cyclohexyl- N-nitrosoureas: A theoretical investigation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 747, doi. 10.1002/qua.23042
- By:
- Publication type:
- Article
10
Structural properties and nonlinear optical responses of superatom compounds BF<sub>4</sub>-M (M = Li, FLi<sub>2</sub>, OLi<sub>3</sub>, NLi<sub>4</sub>).
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 770, doi. 10.1002/qua.23053
- By:
- Publication type:
- Article
11
A stepwise mechanism for the uncatalyzed michael addition of acetylacetone to methyl vinyl ketone.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 801, doi. 10.1002/qua.23064
- By:
- Publication type:
- Article
12
Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 909, doi. 10.1002/qua.23046
- By:
- Publication type:
- Article
13
Computational study of the catalytic synthesis of 5-nitro-1,2,4-triazol-3-one.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 703, doi. 10.1002/qua.23057
- By:
- Publication type:
- Article
14
The lowest order relativistic corrections for the hydrogen molecule.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 731, doi. 10.1002/qua.23039
- By:
- Publication type:
- Article
15
Effect of electrostatic interaction on the mechanism of dehalogenation catalyzed by haloalkane dehalogenase.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 889, doi. 10.1002/qua.22509
- By:
- Publication type:
- Article
16
Calculation of the H<sub>2</sub><sup>+</sup> rovibrational energies and spectroscopic constants in the 2 pπ, 3 dσ, 4 dσ, 4 fπ, 4 fσ, 5 gσ, and 6 iσ electronic states.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 829, doi. 10.1002/qua.23070
- By:
- Publication type:
- Article
17
Theoretical study on charge transport of quinacridone polymorphs.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 740, doi. 10.1002/qua.23041
- By:
- Publication type:
- Article
18
Charge transport and optical properties of discotic liquid crystalline molecules THDDP and substituted THDP.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 713, doi. 10.1002/qua.23063
- By:
- Publication type:
- Article
19
Theoretical study on the reaction of the phenoxy radical with O<sub>2</sub>, OH, and NO<sub>2</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 848, doi. 10.1002/qua.23074
- By:
- Publication type:
- Article
20
Effect of cage size on the third-order optical properties of endohedral metallofullerenes Sc<sub>3</sub>N@C<sub>2 n</sub> (2 n = 68, 70, 78, and 80): A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 759, doi. 10.1002/qua.23045
- By:
- Publication type:
- Article
21
Siroheme-containing sulfite reductase: A density functional investigation of the mechanism.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 900, doi. 10.1002/qua.23038
- By:
- Publication type:
- Article
22
A theoretical study on the reaction mechanisms of O(<sup>3</sup>P)+1-butene.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 858, doi. 10.1002/qua.23078
- By:
- Publication type:
- Article
23
Toward analyzing some neutral and cationic boron-lithium clusters (B <sub>x</sub>Li <sub>y</sub> x = 2-6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 695, doi. 10.1002/qua.23055
- By:
- Publication type:
- Article
24
Multireference configuration interaction study on spectroscopic parameters and molecular constants of PO and PO<sup>+</sup>.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 672, doi. 10.1002/qua.23040
- By:
- Publication type:
- Article
25
Book Review.
- Published in:
- 2012
- By:
- Publication type:
- Book Review
26
Theoretical investigation of half-metallicity in Co/Ni substituted AlN.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 882, doi. 10.1002/qua.23062
- By:
- Publication type:
- Article
27
Potential energy surfaces for van der waals complexes of rare gases with H<sub>2</sub>S and H<sub>2</sub>S<sub>2</sub>: Extension to xenon interactions and hyperspherical harmonics representation.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 834, doi. 10.1002/qua.23073
- By:
- Publication type:
- Article
28
Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 922, doi. 10.1002/qua.23049
- By:
- Publication type:
- Article
29
Variational approach to the confined hydrogen atom with a moving nucleus.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 823, doi. 10.1002/qua.23066
- By:
- Publication type:
- Article
30
Bond dissociation energies for removal of the hydroxyl group in some alcohols from quantum chemical calculations.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 665, doi. 10.1002/qua.23037
- By:
- Publication type:
- Article
31
Determination of p Ka for substituted benzoic acids in mixed solvent using density functional theory and QSPR.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 683, doi. 10.1002/qua.23048
- By:
- Publication type:
- Article
32
Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 789, doi. 10.1002/qua.23059
- By:
- Publication type:
- Article