Works matching IS 00207608 AND DT 2002 AND VI 88 AND IP 5

Results: 18

Quantum mechanics of solvated complexes: A test for positronium.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 634, doi. 10.1002/qua.10214

By:

Chuev, Gennady N.;
Schrader, D. M.;
Stepanov, Sergey V.;
Byakov, Vsevolod M.

Publication type:

Article

Categorization of visualization tools in aspects of chemical research and education.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 549, doi. 10.1002/qua.10207

By:

Burewicz, Andrzej;
Miranowicz, Nikodem

Publication type:

Article

Theoretical investigations of 1,4-butanediol and 2-butene-1,4-diol cyclodehydration using postprocessing visualization of quantum chemical calculation data.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 670, doi. 10.1002/qua.10218

By:

Fleisher, M.;
Stonkus, V.;
Leite, L.;
Lukevics, E.

Publication type:

Article

GRECP/MRD-CI calculations on the Hg atom and HgH molecule.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 681, doi. 10.1002/qua.10220

By:

Mosyagin, N. S.;
Titov, A. V.;
Buenker, R. J.;
Liebermann, H.‐P.;
Alekseyev, A. B.

Publication type:

Article

Electronic excitation in anionic polymerization of butadiene: Nonempirical calculations of reaction complexes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 624, doi. 10.1002/qua.10213

By:

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

Publication type:

Article

Theoretical analysis of pyrrole anions addition to carbon disulfide and carbon dioxide.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 542, doi. 10.1002/qua.10206

By:

Kobychev, Vladimir B.;
Vitkovskaya, Nadezhda M.;
Zaytseva, Irina L.;
Larionova, Elena Yu.;
Trofimov, Boris A.

Publication type:

Article

Computer modeling of C2 cluster addition to fullerene C60.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 652, doi. 10.1002/qua.10217

By:

Budyka, Mikhayl F.;
Zyubina, Tatyana S.;
Ryabenko, Alexander G.

Publication type:

Article

Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 1. Ethylene-norbornene copolymers.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 663, doi. 10.1002/qua.10055

By:

Ragazzi, Massimo;
Carbone, Paola;
Ferro, Dino R.

Publication type:

Article

Deduction of the Klein-Fock-Gordon equation from a non-Markovian stochastic equation for real pure-jump process.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 614, doi. 10.1002/qua.10212

By:

Skorobogatov, G. A.

Publication type:

Article

Radical polymerization of diallylamine compounds: From quantum chemical modeling to controllable synthesis of high-molecular-weight polymers.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 531, doi. 10.1002/qua.10205

By:

Timofeeva, L. M.;
Vasilieva, Y. A.;
Kleshcheva, N. A.;
Gromova, G. L.;
Topchiev, D. A.

Publication type:

Article

Modeling the internal mobility of the molecule of DNA.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 570, doi. 10.1002/qua.10209

By:

Yakushevich, Ludmila V.

Publication type:

Article

Electronic structure of adamantane.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 606, doi. 10.1002/qua.10054

By:

Korolkov, Dimitry V.;
Sizova, Olga V.

Publication type:

Article

Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 588, doi. 10.1002/qua.10211

By:

Darhovskii, M. B.;
Razumov, M. G.;
Pletnev, I. V.;
Tchougréeff, A. L.

Publication type:

Article

Wannier-type atomic functions and chemical bonding in crystals.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 642, doi. 10.1002/qua.10215

By:

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

Publication type:

Article

Modeling of vibronic interaction and chaotic dynamics in electronic and nuclear subsystems of molecules.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 564, doi. 10.1002/qua.10208

By:

Morozov, V. A.;
Dubina, Y. M.

Publication type:

Article

Calculation of a power spectrum and definition of wave functions of an ion Cr3+ in antiferromagnetic crystal Cr2O3 in the model of a crystalline field.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 676, doi. 10.1002/qua.10219

By:

Nikiforov, I. S.;
Filippov, D. A.

Publication type:

Article

Polymorphism of hydrogen bonding in the short double helixes of oligonucleotides: Semiempirical quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 579, doi. 10.1002/qua.10210

By:

Kabanov, Artem V.;
Komarov, Vladislav M.

Publication type:

Article

GRECP/5e-MRD-CI calculation of the electronic structure of PbH.

Published in:

International Journal of Quantum Chemistry, 2002, v. 88, n. 5, p. 687, doi. 10.1002/qua.10221

By:

Isaev, T. A.;
Mosyagin, N. S.;
Titov, A. V.;
Alekseyev, A. B.;
Buenker, R. J.

Publication type:

Article

Works matching IS 00207608 AND DT 2002 AND VI 88 AND IP 5

Quantum mechanics of solvated complexes: A test for positronium.

Categorization of visualization tools in aspects of chemical research and education.

Theoretical investigations of 1,4-butanediol and 2-butene-1,4-diol cyclodehydration using postprocessing visualization of quantum chemical calculation data.

GRECP/MRD-CI calculations on the Hg atom and HgH molecule.

Electronic excitation in anionic polymerization of butadiene: Nonempirical calculations of reaction complexes.

Theoretical analysis of pyrrole anions addition to carbon disulfide and carbon dioxide.

Computer modeling of C<sub>2</sub> cluster addition to fullerene C<sub>60</sub>.

Ab initio molecular modeling of <sup>13</sup>C NMR chemical shifts of polymers. 1. Ethylene-norbornene copolymers.

Deduction of the Klein-Fock-Gordon equation from a non-Markovian stochastic equation for real pure-jump process.

Radical polymerization of diallylamine compounds: From quantum chemical modeling to controllable synthesis of high-molecular-weight polymers.

Modeling the internal mobility of the molecule of DNA.

Electronic structure of adamantane.

Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes.

Wannier-type atomic functions and chemical bonding in crystals.

Modeling of vibronic interaction and chaotic dynamics in electronic and nuclear subsystems of molecules.

Calculation of a power spectrum and definition of wave functions of an ion Cr<sup>3+</sup> in antiferromagnetic crystal Cr<sub>2</sub>O<sub>3</sub> in the model of a crystalline field.

Polymorphism of hydrogen bonding in the short double helixes of oligonucleotides: Semiempirical quantum chemical study.

GRECP/5e-MRD-CI calculation of the electronic structure of PbH.