Ab initio study on elementary radical reactions in coke formation.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 384, doi. 10.1002/qua.10458
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2003 AND VI 91 AND IP 3
Results: 35
1
2
DFT study of electronic spectra and excited-state properties of some 1,8-naphthalimide derivatives.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 446, doi. 10.1002/qua.10457
- By:
- Publication type:
- Article
3
Density functional theory application to double quantum dots: Influence of mismatch on the addition energy spectra of vertical diatomic artificial molecules.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 498, doi. 10.1002/qua.10453
- By:
- Publication type:
- Article
4
NQR parameters: Electric field gradient tensor and asymmetry parameter studied in terms of density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 284, doi. 10.1002/qua.10451
- By:
- Publication type:
- Article
5
Ab initio electrical conductance of a molecular wire.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 524, doi. 10.1002/qua.10449
- By:
- Publication type:
- Article
6
Description of the metalligand bonding in f-element complexes: A DFT study including scalar relativistic effects.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 321, doi. 10.1002/qua.10448
- By:
- Publication type:
- Article
7
DFT analysis of fluctuations in electronegativity and hardness of a molecular oscillator.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 398, doi. 10.1002/qua.10447
- By:
- Publication type:
- Article
8
Density functional theory and HartreeFock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 517, doi. 10.1002/qua.10446
- By:
- Publication type:
- Article
9
Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 297, doi. 10.1002/qua.10444
- By:
- Publication type:
- Article
10
Reactivity descriptors applied to the study of cobalt porphyrin and their aza derivatives.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 389, doi. 10.1002/qua.10443
- By:
- Publication type:
- Article
11
Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 504, doi. 10.1002/qua.10442
- By:
- Publication type:
- Article
12
Breathing modes of 2-D quantum dots with elliptical shape in magnetic fields.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 483, doi. 10.1002/qua.10439
- By:
- Publication type:
- Article
13
Structure and stability of [C<sub>2</sub>H<sub>4</sub>N]<sup>+</sup> singlet-state cations: Comparison between DFT and high-level ab initio calculations.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 438, doi. 10.1002/qua.10438
- By:
- Publication type:
- Article
14
Density functional study of nitroprusside: Mechanism of the photochemical formation and deactivation of the metastable states.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 418, doi. 10.1002/qua.10437
- By:
- Publication type:
- Article
15
Oligothiophene radical cations: Polaron structure in hybrid DFT and MP2 calculations.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 350, doi. 10.1002/qua.10436
- By:
- Publication type:
- Article
16
DFT calculations of correlation energies for excited electronic states using MCSCF wave functions.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 451, doi. 10.1002/qua.10435
- By:
- Publication type:
- Article
17
Electronic structure calculations for 2-D quantum dots and laterally coupled quantum dot molecules in magnetic fields.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 490, doi. 10.1002/qua.10433
- By:
- Publication type:
- Article
18
Theoretical studies of isomerization barriers of 2-pentoxy radical and its products.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 461, doi. 10.1002/qua.10426
- By:
- Publication type:
- Article
19
General computational strategy to study polymerization reactions at aluminum-based catalysts.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 474, doi. 10.1002/qua.10420
- By:
- Publication type:
- Article
20
DFT study of methanol conversion to hydrocarbons in a zeolite catalyst.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 467, doi. 10.1002/qua.10417
- By:
- Publication type:
- Article
21
DFT study of ionization potentials for aza-substituted aromatic rings.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 432, doi. 10.1002/qua.10415
- By:
- Publication type:
- Article
22
DFT study of the electronic structure and JahnTeller effect of tetrabromomethane cation.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 414, doi. 10.1002/qua.10410
- By:
- Publication type:
- Article
23
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 511, doi. 10.1002/qua.10409
- By:
- Publication type:
- Article
24
Density functional study of the redox processes in subphthalocyanines.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 369, doi. 10.1002/qua.10408
- By:
- Publication type:
- Article
25
Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 363, doi. 10.1002/qua.10406
- By:
- Publication type:
- Article
26
Studies of thiazide compounds in terms of density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 339, doi. 10.1002/qua.10404
- By:
- Publication type:
- Article
27
Generalized spin density functional study of radical reactions.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 376, doi. 10.1002/qua.10403
- By:
- Publication type:
- Article
28
Conformational study of the vinylphosphonic acid and derivatives.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 333, doi. 10.1002/qua.10400
- By:
- Publication type:
- Article
29
Optimized structures of Si<sub>28</sub> and Ba@Si<sub>28</sub> clusters: Ab initio study.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 328, doi. 10.1002/qua.10396
- By:
- Publication type:
- Article
30
Ab initio and DFT studies for accurate description of van der Waals interaction between rare-gas atoms.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 355, doi. 10.1002/qua.10394
- By:
- Publication type:
- Article
31
Geometric and electronic structure of zwitterionic pushpull polyenes for nonlinear optics.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 303, doi. 10.1002/qua.10393
- By:
- Publication type:
- Article
32
Separation of quantum and classical behavior in proton transfer reactions: Implications from studies of secondary kinetic isotope effects.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 404, doi. 10.1002/qua.10392
- By:
- Publication type:
- Article
33
Structures and vibrations of V<sub>3</sub>O and V<sub>3</sub>O<sup>−</sup>: A density functional study.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 317, doi. 10.1002/qua.10391
- By:
- Publication type:
- Article
34
Effective crystal potential from electronegativity viewpoint.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 311, doi. 10.1002/qua.10388
- By:
- Publication type:
- Article
35
Calculation of NMR chemical shifts for taxol and α-pinene within the generalized gradient approximation.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 277, doi. 10.1002/qua.10386
- By:
- Publication type:
- Article