Y 95 Yuryeva, E. I. Charge states and hyperfine interaction parameters in perovskite SrFeO3 [Текст] / E. I. Yuryeva, V. L. Kozhevnikov, A. L. Ivanovskii // Journal of Structural Chemistry. - 2006. - Vol. 47, № 3. - С. 553-557. - Библиогр. : с. 557 (17 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ФЕРРИТ СТРОНЦИЯ -- ПЕРОВСКИТЫ -- ЭЛЕКТРОННАЯ СТРУКТУРНАЯ Аннотация: The parameters of the electronic structure and hyperfine interactions in perovskite SrFeO3 were determined for different types of spin and charge states by ab initio discrete variations within the cluster model. The best agreement with experiment was achieved when the charge disproportionation effect {[Fe4+O6]8– +[Fe4+O6]8–} {[Fe3+O6]9– + [Fe5+O6]7–} was taken into account Полный текст |
A 12 Ab initio simulation of the short-range order structure of Al ions and substitutional Fe, Cr impurities in S.S. spinel (MgAl2O4) [Текст] / S. L. Votyakov, A. V. Porotnikov, Yu. V. Shchapova, E. I. Yuryeva, A. L. Ivanovskii // International Journal of Quantum Chemistry. - 2004. - Vol. 100, № 4. - С. 567-572 Рубрики: ХИМИЧЕСКИЕ НАУКИ |
Y 95 Yuryeva, E. I. Xalfa Discrete Variational Analysis and Resonance Study of the Dissociation of Water Molecules on the Surface of TiO and TiO2 Oxides / E. I. Yuryeva, N. A. Zhuravlev, R. N. Pletnev // Bulletin of the Russian Academy of Sciences: Physics. - 2007. - Vol. 71, № 5. - P. 735-737 : il. - Bibliogr. : p. 737 (5 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ЯМР -- ЯДЕРНЫЙ МАГНИТНЫЙ РЕЗОНАНС -- ОКСИД ТИТАНА Аннотация: The disordered state of hydrogen in titanium oxyhydrate has been investigated by 1H nuclear magnetic resonance. The protonation of TiO and TiO2 oxides has been simulated by the Xα discrete variational method. It is established that an increase in the number of protons decreases the stability of coordination polyhedra of titanium atoms, while an increase in the O–H bond length enhances the ability of water molecules to dissociate \\\\Expert2\\nbo\\Bulletin of the Russian Academy of Sciences Physics\\2007, V. 71, N 5, P. 735-737.pdf |
M 46 Medvedeva, N. I. Titanium, Vanadium, and Nickel Impurities in 3C-SiC: Electronic Structure and Lattice Relaxation Effects / N. I. Medvedeva, E. I. Yuryeva, A. L. Ivanovskii // Semiconductors. - 2002. - Vol. 36, № 7. - P751-754 : il. - Bibliogr. : p. 754 (16 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КАРБИД КРЕМНИЯ -- ТИТАН -- ВАНАДИЙ -- НИКЕЛЬ Аннотация: Variations of chemical bonding and lattice relaxation in cubic silicon carbide in the presence of 3d-series impurity atoms (M = Ti, V, and Ni) were studied within the total-potential version of the method of linear muffin-tin orbitals. Substitution of the silicon atom with M causes a displacement of the closest carbon atoms outward from the impurity atom; the greatest effect is observed for the Ti atom. The conducting properties in doped compounds vary from semiconductor for the titanium atom (electron conduction) and nickel (hole conduction) to metallic in the case of vanadium. Features of chemical bonding were analyzed on the basis of the cohesion energy and charge densities Полный текст |
Y 95 Yuryeva, E. I. Ab initio study of the 57Fe quadrupole splitting in the heme models of !- and β-subunits in tetrameric deoxyhemoglobin / E. I. Yuryeva, M. I. Oshtrakh. - [S. l. : s. n.]. - Bibliogr. : p. 331 (13 ref.). - Б. ц. Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ДЕОКСИГЕМОГЛОБИН -- КВАДРУПОЛЬНОЕ РАСЩЕПЛЕНИЕ -- РЕНТГЕНОСТРУКТУРНЫЙ АНАЛИЗ Аннотация: Ab initio X! discrete variation method was used for calculation of quadrupole splitting for the rough heme models in !- and β-subunits of tetrameric deoxyhemoglobin accounting small stereochemical variations. The differences of theoretical values of quadrupole splitting for these heme models were obtained Полный текст |
Y 95 Yuryeva, E. I. The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for for the rough heme models for ά and β-subunits and beta-subunits in deoxyhemoglobin and for deoxymyoglobin / E. I. Yuryeva, M. I. Oshtrakh // Hyperfine Interactions. - 2008. - Vol. 181. - P557-563 : il. - Bibliogr. : p. 563 (18 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КВАДРУПОЛЬНОЕ РАСЩЕПЛЕНИЕ -- ДИОКСИГЕМОГЛОБИН -- ДИОКСИМИОГЛОБИН Аннотация: Quantum chemical calculations of the iron electron structure and 57Fe quadrupole splitting were made by density functional theory and X alfa discrete variation method for the rough heme models for alfa- and beta-subunits in deoxyhemoglobin and for deoxymyoglobin accounting stereochemical differences of the active sites in native proteins. The calculations revealed differences of quadrupole splitting temperature dependences for three models indicating sensitivity of quadrupole splitting and Fe(II) electronic structure to small variations of iron stereochemistry Полный текст |