Found: 20
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Electron structure of polysilanes. Are these polymers one-dimensional systems?
- Published in:
- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 157, doi. 10.1002/qua.1318
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- Article
List of participants.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 311, doi. 10.1002/qua.1336
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- Article
Combined computational and experimental investigations on the diastereoselective hydrogenation of steroids by chiral oxazaborolidine.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 253, doi. 10.1002/qua.1328
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- Article
Influence of the alkyl chain length on the excited-state properties of 4-dialkyl-benzonitriles. A theoretical DFT/MRCI study.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 149, doi. 10.1002/qua.1317
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- Article
Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 226, doi. 10.1002/qua.1325
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- Article
Structure and reactivity of Ni<sub> n</sub> ( n=7-14, 19) clusters.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 208, doi. 10.1002/qua.1323
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- Article
Gas-phase acidity of proline from density functional computations.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 264, doi. 10.1002/qua.1330
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- Article
Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 302, doi. 10.1002/qua.1335
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- Article
Semiempirical and spectroscopic study of a novel porphyrin dyad.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 259, doi. 10.1002/qua.1329
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- Article
Theoretical studies on the spectroscopy of the 7-azaindole monomer and dimer.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 181, doi. 10.1002/qua.1320
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- Article
Structural motifs in α-pyridyl- and α-furylcinnamic acid assemblies- A molecular modeling study.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 269, doi. 10.1002/qua.1331
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- Article
An effective hopping model for weakly interacting π systems: Electronic structure of stacked polyaromatic hydrocarbons.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 216, doi. 10.1002/qua.1324
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- Article
Protein matrix local fluctuations and substrate binding in HRPC: A proposed dynamic electrostatic sampling method.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 290, doi. 10.1002/qua.1334
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- Article
Quantum mode phonon forces between chainmolecules.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 249, doi. 10.1002/qua.1327
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- Article
Substituent effects on inversion motion of 4-silatriafulvene derivatives: An ab initio MO study.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 198, doi. 10.1002/qua.1322
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- Article
Common-sense reasoning cast over D-U model in simulation of chemical reactions.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 282, doi. 10.1002/qua.1333
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- Article
Molecular dynamics of phase transitions in clusters of alkali halides.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 169, doi. 10.1002/qua.1319
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- Article
Importance of frontier orbital interactions in addition reaction of water to disilene.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 192, doi. 10.1002/qua.1321
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A density functional study of the interconversion of carbonyls and alcohols in solution: Comparison of reaction mechanisms involving NADPH, histidine, and tyrosine.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 276, doi. 10.1002/qua.1332
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- Article
Nitrenes as intermediates in the thermal decomposition of aliphatic azides.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 241, doi. 10.1002/qua.1326
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- Article