Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 11

Results: 28

Nikolai F. Stepanov: Half-a-century passion for quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2719, doi. 10.1002/qua.22770

By:

Pupyshev, Vladimir I.

Publication type:

Article

Computed stabilities in metallofullerene series: Al@C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2712, doi. 10.1002/qua.22808

By:

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

Publication type:

Article

Post-Hartree-Fock (MP2 and MP4) study on decomposition of nitrous oxide on the nonframework AlO(+) site in ZSM-5 zeolite.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2639, doi. 10.1002/qua.22819

By:

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

Publication type:

Article

Substitutional sites of nitrogen atoms in carbon nanotubes and their influence on field-emission characteristics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2696, doi. 10.1002/qua.22859

By:

Bulusheva, Lyubov G.;
Sedelnikova, Olga V.;
Okotrub, Alexander V.

Publication type:

Article

Ab initio study of the structure, spectral, ionochromic, and fluorochromic properties of benzoazacrown-containing dyes as potential optical molecular sensors.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2649, doi. 10.1002/qua.22778

By:

Freidzon, Alexandra Y.;
Bagatur'yants, Alexander A.;
Ushakov, Evgeny N.;
Gromov, Sergey P.;
Alfimov, Michael V.

Publication type:

Article

How to solve the problem of dynamical correlation of electrons in the ground state helium atom?

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2568, doi. 10.1002/qua.22821

By:

Ignatiev, V. D.

Publication type:

Article

Electronic states of hydrogen atom in tetrahedral and similar polyhedral cavities.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2510, doi. 10.1002/qua.22733

By:

Pupyshev, Vladimir I.

Publication type:

Article

Effect of amino acid polarization in force field biomolecular calculations.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2555, doi. 10.1002/qua.22692

By:

Mitin, Alexander V.

Publication type:

Article

Electronic structure of the chlorinated fullerene C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2688, doi. 10.1002/qua.22777

By:

Fedoseeva, Yu. V.;
Bulusheva, L. G.;
Okotrub, A. V.;
Asanov, I. P.;
Troyanov, S. I.;
Vyalikh, D. V.

Publication type:

Article

Lagrange-type iterative methods for calculation of extreme eigenvalues of generalized eigenvalue problem with large symmetric matrices.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2545, doi. 10.1002/qua.22719

By:

Mitin, Alexander V.

Publication type:

Article

Embedding and atomic orbitals hybridization.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2602, doi. 10.1002/qua.22820

By:

Abarenkov, I. V.;
Boyko, M. A.;
Sushko, P. V.

Publication type:

Article

Advances in local hybrid exchange-correlation functionals: from thermochemistry to magnetic-resonance parameters and hyperpolarizabilities.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2625, doi. 10.1002/qua.22721

By:

Arbuznikov, Alexei V.;
Kaupp, Martin

Publication type:

Article

Quantum-chemical modeling of squaric acid ferroelectric behavior.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2671, doi. 10.1002/qua.22743

By:

Dolin, S. P.;
Levin, A. A.;
Mikhailova, T. Yu.;
Solin, M. V.;
Zinova, N. V.

Publication type:

Article

Influence of hydroxyfullerene on the structure of water.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2620, doi. 10.1002/qua.22783

By:

Khokhriakov, Nicolai;
Kodolov, Vladimir

Publication type:

Article

Titanium tetrachloride as electrophilic activator in the technology of inorganic polysulfides.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2575, doi. 10.1002/qua.22754

By:

Ysupova, A. A.;
Shamov, A. G.;
Ahmetova, R. T.;
Pervushin, V. A.;
Hatsrinov, A. I.

Publication type:

Article

Ab initio calculations of weakly bonded He.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2560, doi. 10.1002/qua.22691

By:

Mitin, Alexander V.

Publication type:

Article

Geometry and vibrational frequencies of the helical polypeptide complexes with ligand molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2525, doi. 10.1002/qua.22644

By:

Makshakova, Olga;
Chachkov, Denis;
Ermakova, Elena

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2477, doi. 10.1002/qua.22922

By:

Tchougréeff, Andrei L.

Publication type:

Article

The quantum-chemical study of organic octupolar chromophore triaminotrinitrobenzene and the dimer: Topological analysis and nonlinear optical characteristics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2677, doi. 10.1002/qua.22742

By:

Balakina, Marina Yu.;
Fominykh, Olga D.

Publication type:

Article

Theoretical study of ethene hydrogenation reaction on Ir.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2663, doi. 10.1002/qua.22856

By:

Tsyshevsky, Roman V.;
Garifzianova, Guzel G.;
Aristov, Ilia V.;
Shamov, Alexander G.;
Khrapkovskii, Grigorii M.

Publication type:

Article

Modeling of plastic scintillation composition of poly(methyl methacrylate)-naphthalene-POPOP.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2540, doi. 10.1002/qua.22724

By:

Irgibaeva, Irina Smailovna;
Barashkov, Nikolay;
Aldongarov, Anuar;
Mantel, Artur;
Barashkova, Irina

Publication type:

Article

The electronic terms of the finite-length nanotubes, generated by edge states: A CASSCF study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2592, doi. 10.1002/qua.22650

By:

Pavlov, Mikhail;
Ermilov, Alexander

Publication type:

Article

DNA structure and dynamics: Potential of interactions between two complementary DNA bases.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2482, doi. 10.1002/qua.22735

By:

Yakushevich, L. V.

Publication type:

Article

Crystal and electronic structure of the room temperature organometallic ferrimagnet V(TCNE).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2490, doi. 10.1002/qua.22661

By:

Tchougréeff, Andrei L.;
Dronskowski, Richard

Publication type:

Article

Magnetic neutron scattering anti-Bragg solution.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2579, doi. 10.1002/qua.22706

By:

Zagoulaev, Serge N.

Publication type:

Article

Methanol vinylation mechanism in the KOH/DMSO/CH.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2519, doi. 10.1002/qua.22643

By:

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

Publication type:

Article

Expansion of the π-molecular orbitals of the C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2478, doi. 10.1002/qua.22540

By:

Nikolaev, A. V.

Publication type:

Article

DFT study of ceric subgroup Ln(H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2705, doi. 10.1002/qua.22822

By:

Buzko, Vladimir;
Sukhno, Igor;
Polushin, Alexey;
Kashaev, Denis

Publication type:

Article