A theoretical investigation on the cycloaddition reaction between azocarbenium ions and nitriles.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1067, doi. 10.1002/qua.21560
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 6
Results: 23
1
2
Interactions of metal-encapsulated fullerenes with solvents.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1076, doi. 10.1002/qua.21565
- By:
- Publication type:
- Article
3
Electron impact K-shell ionization cross sections of atoms at relativistic energies.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1023, doi. 10.1002/qua.21585
- By:
- Publication type:
- Article
4
Determination of aqueous acid-dissociation constants of aspartic acid using PCM/DFT method.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1181, doi. 10.1002/qua.21569
- By:
- Publication type:
- Article
5
Effect of Al&bond;H···H&bond;O dihydrogen bond on the reaction between diphenylmethanol and pyrazolate-bridged dialuminum complex. An ONIOM DFT/AM1 study.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1107, doi. 10.1002/qua.21573
- By:
- Publication type:
- Article
6
Improvement of scale factors for harmonic vibrational frequency calculations using new polarization functions.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1036, doi. 10.1002/qua.21574
- By:
- Publication type:
- Article
7
Twist-dependent stacking energy of base-pair steps in B-DNA geometry: A density functional theory approach.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1173, doi. 10.1002/qua.21579
- By:
- Publication type:
- Article
8
Erratum for “β-Aminoacrolein: An Ab initio, AIM and NBO Study”.
- Published in:
- 2008
- By:
- Publication type:
- Erratum
9
Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1090, doi. 10.1002/qua.21576
- By:
- Publication type:
- Article
10
Theoretical study of mechanism of cycloaddition reaction between dimethylmethylenesilylene and formaldehyde.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1114, doi. 10.1002/qua.21608
- By:
- Publication type:
- Article
11
Equivalent orbitals for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of B, NO, CF, and OF.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1130, doi. 10.1002/qua.21604
- By:
- Publication type:
- Article
12
Mechanistic investigation of vibrational fine structure in e-H<sub>2</sub> scattering using local complex potential-based time dependent wave packet approach.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1044, doi. 10.1002/qua.21610
- By:
- Publication type:
- Article
13
Potential energy surface and highly excited vibrational lines of NO<sub>2</sub> via algebraic approach.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1059, doi. 10.1002/qua.21592
- By:
- Publication type:
- Article
14
Electronic structure of oligoaniline doped by inorganic and organic acids.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1155, doi. 10.1002/qua.21593
- By:
- Publication type:
- Article
15
A formula for the Kirchhoff index.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1200, doi. 10.1002/qua.21588
- By:
- Publication type:
- Article
16
ONIOM investigation of nucleotide selectivity in phosphodiesterases 3 and 4.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1189, doi. 10.1002/qua.21589
- By:
- Publication type:
- Article
17
Use of ab initio calculations to provide insights into the strength and nature of interfluorine interactions.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1083, doi. 10.1002/qua.21583
- By:
- Publication type:
- Article
18
Low-lying singlet excited states of isocyanogen.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1137, doi. 10.1002/qua.21586
- By:
- Publication type:
- Article
19
Hydrogen bonding characterization of XH<sub>2</sub>NH<sub>2</sub>···HNO(X = B, Al, Ga) complexes: A theoretical investigation.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1123, doi. 10.1002/qua.21587
- By:
- Publication type:
- Article
20
Theoretical study of omeprazole behavior: Racemization barrier and decomposition reaction.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1097, doi. 10.1002/qua.21597
- By:
- Publication type:
- Article
21
Theoretical study of the electronic spectra of bi- and tri-heteronuclear platinum complexes.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1164, doi. 10.1002/qua.21598
- By:
- Publication type:
- Article
22
A simple topological factor determining the allowance of pericyclic reactions.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1141, doi. 10.1002/qua.21601
- By:
- Publication type:
- Article
23
Dynamic NMR study of the oxaphosphetane complexation with lithium during the Wittig reaction.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 6, p. 1052, doi. 10.1002/qua.21602
- By:
- Publication type:
- Article