Works matching IS 00207608 AND DT 2001 AND VI 84 AND IP 2

Results: 20

Ab initio calculations of the structural, energetic, and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 4. The acetonitrile dimer.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 226, doi. 10.1002/qua.1325

By:

Ford, Thomas A.;
Glasser, Leslie

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 311, doi. 10.1002/qua.1336
Publication type:: Article

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

By:

Pelikán, P.;
Košuth, M.;
Biskupič, S.;
Noga, J.;
Straka, M.;
Zajac, A.;
Baňacký, P.

Publication type:

Article

Semiempirical and spectroscopic study of a novel porphyrin dyad.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 259, doi. 10.1002/qua.1329

By:

Janvier, P.;
Le Questel, J.‐Y.;
Illien, B.;
Suresh, S.;
Blart, E.;
Quintard, J.‐P.;
Odobel, F.

Publication type:

Article

Theoretical studies on the spectroscopy of the 7-azaindole monomer and dimer.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 181, doi. 10.1002/qua.1320

By:

Serrano‐Andrés, Luis;
Merchán, Manuela;
Borin, Antonio Carlos;
Stålring, Jonna

Publication type:

Article

Structural motifs in α-pyridyl- and α-furylcinnamic acid assemblies- A molecular modeling study.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 269, doi. 10.1002/qua.1331

By:

Pálinkó, I.;
Körtvélyesi, T.

Publication type:

Article

An effective hopping model for weakly interacting π systems: Electronic structure of stacked polyaromatic hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 216, doi. 10.1002/qua.1324

By:

Lázár, Armand;
Surján, Péter R.;
Paulsson, Magnus;
Stafström, Sven

Publication type:

Article

Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 302, doi. 10.1002/qua.1335

By:

Grembecka, J.;
Sokalski, W. A.;
Kafarski, P.

Publication type:

Article

Influence of the alkyl chain length on the excited-state properties of 4-dialkyl-benzonitriles. A theoretical DFT/MRCI study.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 149, doi. 10.1002/qua.1317

By:

Parusel, Andreas B. J.;
Köhler, Gottfried

Publication type:

Article

Combined computational and experimental investigations on the diastereoselective hydrogenation of steroids by chiral oxazaborolidine.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 253, doi. 10.1002/qua.1328

By:

Göndös, Gy.;
Pálinkó, I.

Publication type:

Article

Gas-phase acidity of proline from density functional computations.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 264, doi. 10.1002/qua.1330

By:

Marino, T.;
Russo, N.;
Tocci, E.;
Toscano, M.

Publication type:

Article

Structure and reactivity of Ni<sub> n</sub> ( n=7-14, 19) clusters.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 208, doi. 10.1002/qua.1323

By:

Böyükata, M.;
Güvenç, Z. B.;
Özçelik, S.;
Durmus, P.;
Jellinek, J.

Publication type:

Article

Protein matrix local fluctuations and substrate binding in HRPC: A proposed dynamic electrostatic sampling method.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 290, doi. 10.1002/qua.1334

By:

Schay, Gusztav;
Galantai, Rita;
Laberge, Monique;
Fidy, Judit

Publication type:

Article

Quantum mode phonon forces between chainmolecules.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 249, doi. 10.1002/qua.1327

By:

Bohr, Jakob

Publication type:

Article

Substituent effects on inversion motion of 4-silatriafulvene derivatives: An ab initio MO study.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 198, doi. 10.1002/qua.1322

By:

Takahashi, Masae;
Sakamoto, Kenkichi;
Kira, Mitsuo

Publication type:

Article

Common-sense reasoning cast over D-U model in simulation of chemical reactions.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 282, doi. 10.1002/qua.1333

By:

Nowak, Grażyna

Publication type:

Article

Nitrenes as intermediates in the thermal decomposition of aliphatic azides.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 241, doi. 10.1002/qua.1326

By:

Arenas, J. F.;
Marcos, J. I.;
Otero, J. C.;
Tocón, I. L.;
Soto, J.

Publication type:

Article

Molecular dynamics of phase transitions in clusters of alkali halides.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 169, doi. 10.1002/qua.1319

By:

Rodrigues, Pedro C. R.;
Silva Fernandes, Fernando M. S.

Publication type:

Article

A density functional study of the interconversion of carbonyls and alcohols in solution: Comparison of reaction mechanisms involving NADPH, histidine, and tyrosine.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 276, doi. 10.1002/qua.1332

By:

Várnai, Péter;
Richards, W. Graham

Publication type:

Article

Importance of frontier orbital interactions in addition reaction of water to disilene.

Published in:

International Journal of Quantum Chemistry, 2001, v. 84, n. 2, p. 192, doi. 10.1002/qua.1321

By:

Takahashi, Masae;
Veszprémi, Tamás;
Kira, Mitsuo

Publication type:

Article