Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 13

Results: 26

Ab initio and DFT study of La3+ hydration.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2353, doi. 10.1002/qua.21338

By:

Buzko, Vladimir;
Sukhno, Igor;
Buzko, Margarita

Publication type:

Article

Calculated spectral properties of perylene orange, perylene red, and their complex with sodium azide.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2331, doi. 10.1002/qua.21312

By:

Aldongarov, Anuar;
Barashkov, Nikolay N.;
Irgibaeva, Irina S.

Publication type:

Article

Electronic structure of negative oxygen ion in ZrO2 crystal.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2389, doi. 10.1002/qua.21321

By:

Abarenkov, I. V.;
Matyukevich, I. D.

Publication type:

Article

Quantum chemical investigation of donor–acceptor complexes of trimethylaluminum with Lewis bases of group 15 elements.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2372, doi. 10.1002/qua.21329

By:

Zagidullina, Aygul E.;
Vakulin, Ivan V.;
Vostrikova, Olga S.;
Talipov, Rifkat F.

Publication type:

Article

Nanotube field of C60 and C70 molecules in carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2294, doi. 10.1002/qua.21309

By:

Verberck, B.;
Michel, K. H.

Publication type:

Article

Modeling of epoxy oligomers with nonlinear optical chromophores in the main chain: molecular dynamics and quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2398, doi. 10.1002/qua.21356

By:

Balakina, Marina Yu.;
Fominykh, Olga D.;
Rua, Federico;
Branchadell, Vicenç

Publication type:

Article

Nonempirical calculations of nonlinear optical properties of p-nitroaniline in acetone: Comparison of supermolecule and semicontinuum approaches.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2426, doi. 10.1002/qua.21371

By:

Balakina, Marina Yu.;
Fominykh, Olga D.

Publication type:

Article

An alternation of the equilibrium structure symmetry of Li[Cn]1 (n = 7–12) for different n and the correlation with boundary MO features of isolated hydrocarbons [Cn]1.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2499, doi. 10.1002/qua.21372

By:

Balashov, Alexander;
Yu Ermilov, Alexandr

Publication type:

Article

Swift hopping gallium over [AlO4]- tetrahedra in Ga/ZSM-5: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2434, doi. 10.1002/qua.21339

By:

Kusmin, Ilya V.;
Zhidomirov, Georgy M.;
Solkan, Vitaly N.

Publication type:

Article

Time evolution of the Neel state.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2320, doi. 10.1002/qua.21349

By:

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

Publication type:

Article

DFT study of cycloaddition reaction of isothiocyanates with diazoazoles to 4-imino-4H-pyrazolo[5,1-d] [1,2,3,5]thiatriazines.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2479, doi. 10.1002/qua.21351

By:

Subbotina, Julia O.;
Sadchikova, Elena V.;
Bakulev, Vasiliy A.;
Fabian, Walter M. F.;
Herges, Rainer

Publication type:

Article

Quantum-chemical examination of interaction of cytostatic-fluorouracil with deoxyribonucleic acids.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2384, doi. 10.1002/qua.21340

By:

Yuldasheva, Gulnara;
Zhidomirov, Georgii M.

Publication type:

Article

Computed structures and relative stabilities of Be@C74.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2494, doi. 10.1002/qua.21344

By:

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

Publication type:

Article

Net charge and polarizability of zeolitic Brønsted acidic sites.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2378, doi. 10.1002/qua.21348

By:

Torrens, F.;
Castellano, G.

Publication type:

Article

Structure and relative energies of regioisomers and valence isomers of C60 adducts. HF and DFT study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2442, doi. 10.1002/qua.21373

By:

Zverev, Vladislav V.;
Kovalenko, Valeriy I.;
Romanova, Irina P.;
Sinyashin, Oleg G.

Publication type:

Article

Density functional theory studies of nitrous oxide adsorption and decomposition on Ga-ZSM-5.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2417, doi. 10.1002/qua.21375

By:

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

Publication type:

Article

The electronic structure of molybdenum (II) clusters with chelate ligands.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2507, doi. 10.1002/qua.21381

By:

Yusha, Sergei N.;
Projavkin, Alexander A.;
Dementyev, Ilia A.;
Kozin, Andrei O.;
Korolkov, Dmitry V.

Publication type:

Article

The influence of molecular structure on the change of the arrhenius factor of gas-phase elimination of nitric acid from nitroalkanes.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2343, doi. 10.1002/qua.21394

By:

Shamsutdinov, A. F.;
Shamsutdinov, T. F.;
Chachkov, D. V.;
Shamov, A. G.;
Khrapkovskii, G. M.

Publication type:

Article

A quantum-chemical study of n-butane and of butane cation radical.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2489, doi. 10.1002/qua.21405

By:

Garifzianova, Guzel G.;
Tsyshevskii, Roman V.;
Shamov, Alexander G.;
Khrapkovskii, Grigorii M.

Publication type:

Article

Xα-DVM study of properties of active sites of hemoglobin upon substitution of Fe by other 3d-metal atoms.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2556, doi. 10.1002/qua.21418

By:

Yuryeva, Elmira I.

Publication type:

Article

The study of H/D isotope-dependent order–disorder transition in crystalline α-chromous acid using quantum-chemical modeling.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2409, doi. 10.1002/qua.21406

By:

Dolin, S. P.;
Flyagina, I. S.;
Tremasova, M. V.;
Mikhailova, T. Yu.;
Gavrilyuk, A. B.;
Levin, A. A.

Publication type:

Article

Quantum chemical simulation of cytochrome P450 catalyzed aromatic oxidation: Metabolism, toxicity, and biodegradation of benzene derivatives.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2454, doi. 10.1002/qua.21416

By:

D'Yachkov, P. N.;
Kharchevnikova, N. V.;
Dmitriev, A. V.;
Kuznetsov, A. V.;
Poroikov, V. V.

Publication type:

Article

Donor–acceptor origin of fullerene C60 dimerization.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2361, doi. 10.1002/qua.21420

By:

Sheka, Elena F.

Publication type:

Article

Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2519, doi. 10.1002/qua.21421

By:

Tchougréeff, A. L.

Publication type:

Article

Towards a possible ab initio molecular mechanics. Transferability of density matrix elements.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2539, doi. 10.1002/qua.21454

By:

Tchougréeff, A. L.;
Tokmachev, A. M.;
Mayer, I.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2293, doi. 10.1002/qua.21463

By:

Tchougréeff, Andrei L.

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 13

Ab initio and DFT study of La<sup>3+</sup> hydration.

Calculated spectral properties of perylene orange, perylene red, and their complex with sodium azide.

Electronic structure of negative oxygen ion in ZrO<sub>2</sub> crystal.

Quantum chemical investigation of donor–acceptor complexes of trimethylaluminum with Lewis bases of group 15 elements.

Nanotube field of C<sub>60</sub> and C<sub>70</sub> molecules in carbon nanotubes.

Modeling of epoxy oligomers with nonlinear optical chromophores in the main chain: molecular dynamics and quantum chemical study.

Nonempirical calculations of nonlinear optical properties of p-nitroaniline in acetone: Comparison of supermolecule and semicontinuum approaches.

An alternation of the equilibrium structure symmetry of Li[C<sub>n</sub>]<sub>1</sub> (n = 7–12) for different n and the correlation with boundary MO features of isolated hydrocarbons [C<sub>n</sub>]<sub>1</sub>.

Swift hopping gallium over [AlO<sub>4</sub>]<sup>-</sup> tetrahedra in Ga/ZSM-5: A DFT study.

Time evolution of the Neel state.

DFT study of cycloaddition reaction of isothiocyanates with diazoazoles to 4-imino-4H-pyrazolo[5,1-d] [1,2,3,5]thiatriazines.

Quantum-chemical examination of interaction of cytostatic-fluorouracil with deoxyribonucleic acids.

Computed structures and relative stabilities of Be@C<sub>74</sub>.

Net charge and polarizability of zeolitic Brønsted acidic sites.

Structure and relative energies of regioisomers and valence isomers of C<sub>60</sub> adducts. HF and DFT study.

Density functional theory studies of nitrous oxide adsorption and decomposition on Ga-ZSM-5.

The electronic structure of molybdenum (II) clusters with chelate ligands.

The influence of molecular structure on the change of the arrhenius factor of gas-phase elimination of nitric acid from nitroalkanes.

A quantum-chemical study of n-butane and of butane cation radical.

X<sub>α</sub>-DVM study of properties of active sites of hemoglobin upon substitution of Fe by other 3d-metal atoms.

The study of H/D isotope-dependent order–disorder transition in crystalline α-chromous acid using quantum-chemical modeling.

Quantum chemical simulation of cytochrome P450 catalyzed aromatic oxidation: Metabolism, toxicity, and biodegradation of benzene derivatives.

Donor–acceptor origin of fullerene C<sub>60</sub> dimerization.

Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements.

Towards a possible ab initio molecular mechanics. Transferability of density matrix elements.

Introduction.