Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 10

Results: 17

Low‐temperature structural phase transitions in crystalline bromo and iodo 9‐hydroxyphenalenone derivatives: Quantum chemistry employment.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2297, doi. 10.1002/qua.21082

By:

Dolin, S. P.;
Khrulev, A. A.;
Polyakov, E. V.;
Mikhailova, T. Yu.;
Levin, A. A.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2171, doi. 10.1002/qua.21070

By:

Tchougréeff, Andrei L.

Publication type:

Article

Xα‐DVM modelling of oxygen transport in YBa2Cu3O7‐δ and SrFeO3.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2290, doi. 10.1002/qua.21027

By:

Yuryeva, Elmira I.

Publication type:

Article

Energy spectrum and thermodynamics of anisotropic spin‐1/2 two‐leg ladder.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2254, doi. 10.1002/qua.20998

By:

Cheranovskii, V. O.;
Chovpan, A. A.;
Ezerskaya, E. V.;
Özkan, I.

Publication type:

Article

FTIR study of the CO adsorption over Pt/MFI catalysts: Ab initio interpretation.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2281, doi. 10.1002/qua.20997

By:

Nesterenko, N. S.;
Avdey, A. V.;
Ermilov, A. Yu

Publication type:

Article

Solvent effect on geometry and nonlinear optical response of conjugated organic molecules.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2245, doi. 10.1002/qua.20980

By:

Yu. Balakina, Marina;
Nefediev, Sergey E.

Publication type:

Article

MNDO parameterized hybrid SLG/SCF method as used for molecular modeling of Zn(II) complexes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2268, doi. 10.1002/qua.20956

By:

Darkhovskii, M. B.;
Tokmachev, A. M.;
Tchougréeff, A. L.

Publication type:

Article

1,7‐Cyclization of 1‐diazo‐2,4‐pentadiene and its heteroanalogues: DFT study.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2229, doi. 10.1002/qua.20947

By:

Subbotina, Julia O.;
Bakulev, V. A.;
Herges, R.;
Fabian, W. M. F.

Publication type:

Article

Modeling dioxygen binding to the non‐heme iron‐containing enzymes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2184, doi. 10.1002/qua.20910

By:

Nemukhin, A. V.;
Grigorenko, B. L.;
Topol, I. A.;
Burt, S. K.

Publication type:

Article

Ab initio calculations and analysis of chemical bonding in SrTiO3 and SrZrO3 cubic crystals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2191, doi. 10.1002/qua.20869

By:

Evarestov, R. A.;
Tupitsyn, I. I.;
Bandura, A. V.;
Alexandrov, V. E.

Publication type:

Article

Energy levels of the hydrogen atom in a cylindrical cavity.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2201, doi. 10.1002/qua.20867

By:

Yurenev, P. V.;
Scherbinin, A. V.;
Pupyshev, V. I.

Publication type:

Article

Ab initio and DFT study of Y3+ hydration.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2236, doi. 10.1002/qua.20930

By:

Buzko, Vladimir Y.;
Sukhno, Igor V.;
Buzko, Margarita B.;
Subbotina, Julia O.

Publication type:

Article

Excited electronic states and relative stabilities of C80 isomers.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2222, doi. 10.1002/qua.20912

By:

Slanina, Zdeněk;
Lee, Shyi‐Long;
Uhlík, Filip;
Adamowicz, Ludwik;
Nagase, Shigeru

Publication type:

Article

Ab initio modeling of reaction of primary aliphatic diamines with CS2 in alkaline medium.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2214, doi. 10.1002/qua.20944

By:

Irgibaeva, I. S.

Publication type:

Article

Implementation of the replica‐exchange molecular dynamics method for rigid bodies.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2208, doi. 10.1002/qua.20940

By:

Moskovsky, A. A.;
Vanovschi, V. V.;
Konyukhov, S. S.;
Nemukhin, A. V.

Publication type:

Article

2D model of H+ and H(1s) collision: Application to charge transfer.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2262, doi. 10.1002/qua.20933

By:

Deineka, G. B.

Publication type:

Article

DFT study of a single F center in cubic SrTiO3 perovskite.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2173, doi. 10.1002/qua.20855

By:

Evarestov, R. A.;
Kotomin, E. A.;
Zhukovskii, Yu. F.

Publication type:

Article