Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 14

Results: 13

Lithium mobility in complexes Li[Cn]1 (n = 5-21): PES analysis in different stationary points.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2693, doi. 10.1002/qua.21730

By:

Balashov, A. M.;
Ermilov, A. Yu.;
Scherbinin, A. V.

Publication type:

Article

Spin structure of the first order reduced density matrix and spin-polarized states.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2657, doi. 10.1002/qua.21694

By:

Abarenkov, I. V.;
Zagoulaev, S. N.

Publication type:

Article

Study of spectral properties of bis(1,10-phenanthroline) silicon hexacoordinated complexes by density functional theory.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2641, doi. 10.1002/qua.21734

By:

Irgibaeva, Irina;
Aldongarov, Anuar;
Barashkov, Nikolay;
Schmedake, Thomas

Publication type:

Article

Hybrid Ab initio/EFP approach for calculating d-d absorption spectrum of hexaammineruthenium(II) ion in aqueous solutions.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2711, doi. 10.1002/qua.21729

By:

Yurenev, P. V.;
Scherbinin, A. V.;
Stepanov, N. F.

Publication type:

Article

Xα-DVM investigation of double water molecule interactions with active sites of α- and β-subunits of hemoglobin.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2648, doi. 10.1002/qua.21624

By:

Yuryeva, Elmira I.

Publication type:

Article

A theoretical study of methanol vinylation reaction mechanism.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2630, doi. 10.1002/qua.21639

By:

Vitkovskaya, Nadezhda M.;
Larionova, Elena Yu.;
Kobychev, Vladimir B.;
Kaempf, Natalia V.;
Trofimov, Boris A.

Publication type:

Article

Computations on three isomers of La@C74.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2636, doi. 10.1002/qua.21648

By:

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

Publication type:

Article

Shifts of the hydrogen atom in a cylindrical cavity.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2666, doi. 10.1002/qua.21787

By:

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

Publication type:

Article

Structure and dynamics of acrolein in lowest excited 1,3(n,π*) electronic states: The quantum-chemical study.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2719, doi. 10.1002/qua.21803

By:

Bokareva, Olga S.;
Bataev, Vadim A.;
Pupyshev, Vladimir I.;
Godunov, Igor A.

Publication type:

Article

MP2 study on decomposition of nitrous oxide on the Ga-ZSM-5.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2732, doi. 10.1002/qua.21817

By:

Solkan, V. N.;
Zhidomirov, G. M.

Publication type:

Article

Research of electronic absorption spectra of benzazols derivatives by ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2700, doi. 10.1002/qua.21819

By:

Irgibaeva, I. S.;
Birimzhanova, D. A.;
Barashkov, N. N.

Publication type:

Article

The quantum-chemical study of small clusters of organic chromophores: Topological analysis and nonlinear optical properties.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2678, doi. 10.1002/qua.21820

By:

Balakina, Marina Yu.;
Fominykh, Olga D.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2629, doi. 10.1002/qua.21881

By:

Tchougréeff, Andrei L.

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 14

Lithium mobility in complexes Li[C<sub>n</sub>]<sub>1</sub> (n = 5-21): PES analysis in different stationary points.

Spin structure of the first order reduced density matrix and spin-polarized states.

Study of spectral properties of bis(1,10-phenanthroline) silicon hexacoordinated complexes by density functional theory.

Hybrid Ab initio/EFP approach for calculating d-d absorption spectrum of hexaammineruthenium(II) ion in aqueous solutions.

X<sub>α</sub>-DVM investigation of double water molecule interactions with active sites of α- and β-subunits of hemoglobin.

A theoretical study of methanol vinylation reaction mechanism.

Computations on three isomers of La@C<sub>74</sub>.

Shifts of the hydrogen atom in a cylindrical cavity.

Structure and dynamics of acrolein in lowest excited <sup>1,3</sup>(n,π*) electronic states: The quantum-chemical study.

MP2 study on decomposition of nitrous oxide on the Ga-ZSM-5.

Research of electronic absorption spectra of benzazols derivatives by ab initio calculations.

The quantum-chemical study of small clusters of organic chromophores: Topological analysis and nonlinear optical properties.

Introduction.