Works matching IS 00207608 AND DT 2002 AND VI 88 AND IP 4

Results: 21

Ab initio quasirelativistic calculations on electronic transitions in ICl by the multireference many-body perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 426, doi. 10.1002/qua.10190

By:

Zaitsevskii, Andréi;
Teichteil, Christian

Publication type:

Article

Effects of electronic correlation on local properties of electronic structure of TiO2 and Ti2O3 crystals: DFT and post-HF approaches.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 472, doi. 10.1002/qua.10194

By:

Evarestov, R. A.;
Panin, A. I.

Publication type:

Article

Computing the Kekulé structure count for alternant hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 392, doi. 10.1002/qua.10176

By:

Torrens, F.

Publication type:

Article

Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 436, doi. 10.1002/qua.10073

By:

Timoshkin, A. Y.;
Davydova, E. I.;
Sevastianova, T. N.;
Suvorov, A. V.;
Schaefer, H. F.

Publication type:

Article

Multiconfigurational Green's function approach with quasidegenerate perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 507, doi. 10.1002/qua.10198

By:

Khrustov, V. F.;
Kostychev, D. E.

Publication type:

Article

Quantum chemistry of ferroelectric solids: Electronic structures and peculiar behavior of zero-dimensional K3H(SO4)2-like materials.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 463, doi. 10.1002/qua.10223

By:

Dolin, S. P.;
Levin, A. A.;
Mikhailova, T. Yu.;
Solin, M. V.;
Trakhtenberg, L. I.

Publication type:

Article

NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basis.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 449, doi. 10.1002/qua.10193

By:

Berzigiyarov, Parvaz K.;
Zayets, Valentin A.;
Ginzburg, Ilya Ya.;
Razumov, Vladimir F.;
Sheka, Elena F.

Publication type:

Article

Hellmann-Feynman theorem near the threshold.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 380, doi. 10.1002/qua.10175

By:

Pupyshev, Vladimir I.

Publication type:

Article

Hydrated electron: Nonempirical cluster approach.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 496, doi. 10.1002/qua.10197

By:

Novakovskaya, Yulia V.;
Stepanov, Nikolai F.

Publication type:

Article

Features of the fluorine-substituted acetaldehydes dynamics in the low-lying electronic states: Quantum mechanical study of the CHF2CHO molecule lowest excited singlet state.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 414, doi. 10.1002/qua.10179

By:

Bataev, Vadim A.;
Dolgov, Eugeniy K.;
Abramenkov, Alexandr V.;
Pupyshev, Vladimir I.;
Godunov, Igor A.

Publication type:

Article

Investigation of structure of Fe3+ magnetic center in polyparaphenylene.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 525, doi. 10.1002/qua.10200

By:

Vasyukov, V. N.;
Shapovalov, V. A.;
Dyakonov, V. P.;
Dmitruk, A. F.;
Aksimentjeva, E. I.;
Szymczak, H.;
Piechota, S.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 357, doi. 10.1002/qua.10101

By:

Tchougréeff, Andrei L.

Publication type:

Article

High-spin silicon fullerene Si60 and its oligomers.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 441, doi. 10.1002/qua.10192

By:

Sheka, Elena F.;
Nikitina, Ekaterina A.;
Zayets, Valentin A.;
Ginzburg, Ilya Ya.

Publication type:

Article

Effective crystal field for trivalent first transition row ions.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 370, doi. 10.1002/qua.10174

By:

Sinitsky, A. V.;
Darhovskii, M. B.;
Tchougréeff, A. L.;
Misurkin, I. A.

Publication type:

Article

Reactivity of molecular oxygen on the surface of ionic crystals.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 489, doi. 10.1002/qua.10196

By:

Mikheikin, I. D.;
Vorontsova, I. K.;
Abronin, I. A.

Publication type:

Article

Generic molecular mechanics as based on local quantum description of molecular electronic structure.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 403, doi. 10.1002/qua.10178

By:

Tokmachev, A. M.;
Tchougréeff, A. L.

Publication type:

Article

Ab initio quantum chemical calculations of a cluster C8H12.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 433, doi. 10.1002/qua.10191

By:

Timokhina, Helen N.;
Ovchinnikov, Alexander A.;
Bozhenko, Konstantin V.

Publication type:

Article

Radical addition to the vinyl CC bond: Quantum chemistry model of the reaction.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 358, doi. 10.1002/qua.10173

By:

Sokolov, Alexey V.

Publication type:

Article

Potential energy surfaces of fluorobenzene radical anions.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 481, doi. 10.1002/qua.10195

By:

Beregovaya, Irina V.;
Shchegoleva, Lyudmila N.

Publication type:

Article

Energy spectrum of extended Hubbard model with spin-dependent hopping and related spin ladder model.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 398, doi. 10.1002/qua.10177

By:

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

Publication type:

Article

Unconventional consideration of the symmetry properties-New techniques and computer codes: Application for high-temperature superconductors.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 4, p. 519, doi. 10.1002/qua.10199

By:

Liverts, E. Z.

Publication type:

Article

Works matching IS 00207608 AND DT 2002 AND VI 88 AND IP 4

Ab initio quasirelativistic calculations on electronic transitions in ICl by the multireference many-body perturbation theory.

Effects of electronic correlation on local properties of electronic structure of TiO<sub>2</sub> and Ti<sub>2</sub>O<sub>3</sub> crystals: DFT and post-HF approaches.

Computing the Kekulé structure count for alternant hydrocarbons.

Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes.

Multiconfigurational Green's function approach with quasidegenerate perturbation theory.

Quantum chemistry of ferroelectric solids: Electronic structures and peculiar behavior of zero-dimensional K<sub>3</sub>H(SO<sub>4</sub>)<sub>2</sub>-like materials.

NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in the sp- and spd-basis.

Hellmann-Feynman theorem near the threshold.

Hydrated electron: Nonempirical cluster approach.

Features of the fluorine-substituted acetaldehydes dynamics in the low-lying electronic states: Quantum mechanical study of the CHF<sub>2</sub>CHO molecule lowest excited singlet state.

Investigation of structure of Fe<sup>3+</sup> magnetic center in polyparaphenylene.

Introduction.

High-spin silicon fullerene Si<sub>60</sub> and its oligomers.

Effective crystal field for trivalent first transition row ions.

Reactivity of molecular oxygen on the surface of ionic crystals.

Generic molecular mechanics as based on local quantum description of molecular electronic structure.

Ab initio quantum chemical calculations of a cluster C<sub>8</sub>H<sub>12</sub>.

Radical addition to the vinyl CC bond: Quantum chemistry model of the reaction.

Potential energy surfaces of fluorobenzene radical anions.

Energy spectrum of extended Hubbard model with spin-dependent hopping and related spin ladder model.

Unconventional consideration of the symmetry properties-New techniques and computer codes: Application for high-temperature superconductors.