Works matching IS 00207608 AND DT 2005 AND VI 104 AND IP 2

Results: 21

Wannier functions and chemical bonding in a slab model: MgO (001) and TiO2 (110) surfaces.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 102, doi. 10.1002/qua.20407

By:

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

Publication type:

Article

Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 110, doi. 10.1002/qua.20408

By:

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

Publication type:

Article

Pathways of electrophilic aromatic substitution reactions catalyzed by group 13 trihalides: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 256, doi. 10.1002/qua.20420

By:

Volkov, Alexey N.;
Timoshkin, Alexey Y.;
Suvorov, Andrew V.

Publication type:

Article

Electronic structure of laser dye DCM and its derivatives.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 189, doi. 10.1002/qua.20457

By:

Khohlova, S. S.;
Lebedev, N. G.;
Bondarev, S. L.;
Knyukshto, V. N.;
Turban, A. A.;
Mikhailova, V. A.;
Ivanov, A. I.

Publication type:

Article

Statistical thermodynamics of binary systems with variable valent states of one of the components.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 133, doi. 10.1002/qua.20509

By:

Zakharov, A. Yu.;
Zakharov, M. A.;
Udovsky, A. L.;
Oonk, H. A. J.

Publication type:

Article

Generalized lattice model of multicomponent equilibrium and nonequilibrium systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 126, doi. 10.1002/qua.20409

By:

Zakharov, A. Yu;
Zakharov, M. A.;
Lebedev, V. V.

Publication type:

Article

Two-step method for precise calculation of core properties in molecules.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 223, doi. 10.1002/qua.20418

By:

Titov, A. V.;
Mosyagin, N. S.;
Petrov, A. N.;
Isaev, T. A.

Publication type:

Article

Energy partitioning in association processes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 240, doi. 10.1002/qua.20419

By:

Carvalho, Alexandre R. F.;
Melo, André

Publication type:

Article

Forms of adsorption and transition states of oxidation of carbon monoxide by molecular oxygen and dissociation of nitrogen monooxide, catalyzed by monovalent copper.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 181, doi. 10.1002/qua.20410

By:

Ermakov, A. I.;
Mashutin, V. Y.;
Vishnjakov, A. V.

Publication type:

Article

Pseudospin Hamiltonian parameters evaluated with regard to alkali metal ions in K3(H/D)(SO4)2 materials.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 197, doi. 10.1002/qua.20411

By:

Dolin, S. P.;
Levin, A. A.;
Mikhailova, T. Yu.;
Solin, M. V.;
Gavriluyk, A. B.;
Polyakov, E. V.

Publication type:

Article

QM/MM modeling of the structures and properties of the β-diketonate–based lanthanide complexes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 203, doi. 10.1002/qua.20412

By:

Nemukhin, A. V.;
Rogachev, A. Yu.;
Konyukhov, S. V.;
Bochenkova, A. V.;
Granovsky, A. A.

Publication type:

Article

Jahn–Teller theorem and nodal points of wave functions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 157, doi. 10.1002/qua.20510

By:

Pupyshev, Vladimir I.

Publication type:

Article

Collectivity, shell openness indices, and complexity measures of multiconfigurational states: Computations within full CI scheme.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 167, doi. 10.1002/qua.20511

By:

Luzanov, A. V.;
Zhikol, O. A.

Publication type:

Article

Properties of methanol bound to a defect of zeolitic structure.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 214, doi. 10.1002/qua.20512

By:

Stepanov, Nikolai F.;
Kubasov, Alexei A.;
Tikhii, Yaroslav V.

Publication type:

Article

Localized hybrid exchange-correlation potentials for Kohn–Sham DFT calculations of NMR and EPR parameters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 261, doi. 10.1002/qua.20513

By:

Arbuznikov, Alexei V.;
Kaupp, Martin

Publication type:

Article

Computed structure and energetics of La@C60.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 272, doi. 10.1002/qua.20514

By:

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

Publication type:

Article

Conditions and numerical simulation of dissipative structure formation in imperfect double-component reaction-diffusion systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 148, doi. 10.1002/qua.20562

By:

Krasilnikov, Vladimir V.;
Savotchenko, Serge E.;
Nemtsev, Alexander N.

Publication type:

Article

Endofullerenes with small silver and copper clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 249, doi. 10.1002/qua.20563

By:

Gurin, V. S.

Publication type:

Article

Electronic structure, chemical binding, and elastic properties of M–H interactions as calculated by the Xα–DV method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 143, doi. 10.1002/qua.20596

By:

Yuryeva, E. I.;
Pletney, R. N.;
Skripov, A. V.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 101, doi. 10.1002/qua.20597

By:

Tchougréeff, Andrei L.

Publication type:

Article

Structure of charge-transfer reaction complexes in anionic polymerization of isoprene: Quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 114, doi. 10.1002/qua.20518

By:

Kalninsh, K. K.;
Podolsky, A. F.

Publication type:

Article

Works matching IS 00207608 AND DT 2005 AND VI 104 AND IP 2

Wannier functions and chemical bonding in a slab model: MgO (001) and TiO<sub>2</sub> (110) surfaces.

Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations.

Pathways of electrophilic aromatic substitution reactions catalyzed by group 13 trihalides: An ab initio study.

Electronic structure of laser dye DCM and its derivatives.

Statistical thermodynamics of binary systems with variable valent states of one of the components.

Generalized lattice model of multicomponent equilibrium and nonequilibrium systems.

Two-step method for precise calculation of core properties in molecules.

Energy partitioning in association processes.

Forms of adsorption and transition states of oxidation of carbon monoxide by molecular oxygen and dissociation of nitrogen monooxide, catalyzed by monovalent copper.

Pseudospin Hamiltonian parameters evaluated with regard to alkali metal ions in K<sub>3</sub>(H/D)(SO<sub>4</sub>)<sub>2</sub> materials.

QM/MM modeling of the structures and properties of the β-diketonate–based lanthanide complexes.

Jahn–Teller theorem and nodal points of wave functions.

Collectivity, shell openness indices, and complexity measures of multiconfigurational states: Computations within full CI scheme.

Properties of methanol bound to a defect of zeolitic structure.

Localized hybrid exchange-correlation potentials for Kohn–Sham DFT calculations of NMR and EPR parameters.

Computed structure and energetics of La@C<sub>60</sub>.

Conditions and numerical simulation of dissipative structure formation in imperfect double-component reaction-diffusion systems.

Endofullerenes with small silver and copper clusters.

Electronic structure, chemical binding, and elastic properties of M–H interactions as calculated by the X<sub>α</sub>–DV method.

Introduction.

Structure of charge-transfer reaction complexes in anionic polymerization of isoprene: Quantum chemical calculations.