Works matching IS 00207608 AND DT 2004 AND VI 96 AND IP 2

Results: 14

Spectra of one-electron atom in a spherical cavity.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 167, doi. 10.1002/qua.10637

By:

Changa, Maris E.;
Scherbinin, Andrei V.;
Pupyshev, Vladimir I.

Publication type:

Article

Orbital-stoichiometric cluster model of carbon nanotube generation on quantum dots of diamond surface.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 155, doi. 10.1002/qua.10721

By:

Lebedev, N. G.;
Ponomareva, I. V.;
Chernozatonskii, L. A.

Publication type:

Article

Fluorination of carbon nanotubes: Quantum chemical investigation within MNDO approximation.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 142, doi. 10.1002/qua.10674

By:

Lebedev, N. G.;
Zaporotskova, I. V.;
Chernozatonskii, L. A.

Publication type:

Article

Single and regular hydrogenation and oxidation of carbon nanotubes: MNDO calculations.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 149, doi. 10.1002/qua.10647

By:

Zaporotskova, I. V.;
Lebedev, N. G.;
Chernozatonskii, L. A.

Publication type:

Article

Excited states of transition metal compounds: Quantum chemistry of relaxation effects.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 116, doi. 10.1002/qua.10646

By:

Baranovski, V. I.;
Lubimova, O. O.

Publication type:

Article

Chemical bonding in crystalline silver halides: Wannier-type atomic functions approach.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 95, doi. 10.1002/qua.10645

By:

Evarestov, R. A.;
Smirnov, V. P.;
Usvyat, D. E.

Publication type:

Article

DFT study of the role of intermolecular interactions in the formation of stable halogeno and ammineaqua platinum(II) coordination compounds.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 80, doi. 10.1002/qua.10644

By:

Panina, Natalia S.;
Beljaev, Alexander N.;
Simanova, Svetlana A.;
Calligaris, Mario

Publication type:

Article

Deductive molecular mechanics of sp<sup>3</sup> carbon atom.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 175, doi. 10.1002/qua.10618

By:

Tchougréeff, A. L.;
Tokmachev, A. M.

Publication type:

Article

Investigation of interatomic bonding in 3C-SiC:M by nonempirical quantum chemistry methods.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 136, doi. 10.1002/qua.10611

By:

Yuryeva, E. I.;
Ivanovskii, A. L.

Publication type:

Article

Quantum chemical calculation of crystalline model of biomembrane.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 106, doi. 10.1002/qua.10610

By:

Evarestov, R. A.;
Stefanov, V. E.;
Karasev, V. A.;
Bandura, A. V.

Publication type:

Article

Itinerant ferromagnetism and antiferromagnetism from the perspective of chemical bonding.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 89, doi. 10.1002/qua.10583

By:

Dronskowski, Richard

Publication type:

Article

Calculation of thermochemical properties of conjugated radicals.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 123, doi. 10.1002/qua.10545

By:

Vysotsky, Y. B.;
Bryantsev, V. S.

Publication type:

Article

NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibration large-scale calculations.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 73, doi. 10.1002/qua.10544

By:

Berzigiyarov, Parvaz K.;
Zayets, Valentine A.;
Ginzburg, Ilya Y.;
Razumov, Vladimir F.;
Sheka, Elena F.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2004, v. 96, n. 2, p. 71, doi. 10.1002/qua.10543

By:

Tchougréeff, Andrei L.

Publication type:

Article