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1.
The study of the effect of a perfectly conducting plane placed at a certain distance from the surface of a potassium niobate crystal on the characteristics of the generalized Rayleigh and Gulyaev-Bleustein surface waves is continued. In addition, the effect of an infinitely thin conducting layer applied to the surface of the piezoelectric on the characteristics of these waves is analyzed. It is found that a variation in the conductance of this layer can produce a result that completely differs from the result obtained when a perfectly conducting plane is moved toward the surface, although the extreme states of these actions (electrically open and short-circuited surfaces) are identical. A possible physical explanation of this difference is proposed. 相似文献
2.
Fabien Fontaine Evan Bolton Yulia Borodina Stephen H Bryant 《Chemistry Central journal》2007,1(1):12-14
Background
Large chemical databases require fast, efficient, and simple ways of looking for similar structures. Although such tasks are now fairly well resolved for graph-based similarity queries, they remain an issue for 3D approaches, particularly for those based on 3D shape overlays. Inspired by a recent technique developed to compare molecular shapes, we designed a hybrid methodology, alignment-recycling, that enables efficient retrieval and alignment of structures with similar 3D shapes. 相似文献3.
V. V. Lipson V. V. Borodina M. G. Shirobokova S. M. Desenko O. V. Shishkin R. I. Zubatyuk 《Chemistry of Heterocyclic Compounds》2007,43(4):490-495
Interaction of 3-amino-5-methylpyrazole, 3-amino-5-methylthio-, and 3,5-diamino-1,2,4-triazole with Meldrum’s acid, acetone,
ethyl methyl ketone, and cyclohexanone leads to alkyl-substituted pyrazolo[3,4-b]pyridin-6-ones and 1,2,4-triazolo[1,5-a]pyrimidin-7-ones
respectively. The structure of 5,5-dimethyl-2-methylthio-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-a]pyrimidin-7-one was demonstrated
by an X-ray structural investigation.
__________
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 4, pp. 595–601, April, 2007. 相似文献
4.
V. V. Lipson S. M. Desenko V. V. Borodina M. G. Shirobokova T. M. Karnozhitskaya V. I. Musatov S. V. Kravchenko 《Chemistry of Heterocyclic Compounds》2005,41(2):216-220
The cyclocondensation of methylcinnamates and arylidene derivatives of Meldrums acid with 3-amino-5-methylthio-1,2,4-triazole in DMF gives 2-methylthio-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-a]-pyrimidin-5-ones. The reaction involving arylidene derivatives of Meldrums acid or its synthetic equivalents in ethyl acetate with a catalytic amount of pyridine gives a mixture of 2-methylthio-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-a]pyrimidin-5- and -7-ones.__________Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 246–251, February, 2005. 相似文献
5.
6.
Borodina Y Rudik A Filimonov D Kharchevnikova N Dmitriev A Blinova V Poroikov V 《Journal of chemical information and computer sciences》2004,44(6):1998-2009
A new approach is described that is able to predict the most probable metabolic sites on the basis of a statistical analysis of various metabolic transformations reported in the literature. The approach is applied to the prediction of aromatic hydroxylation sites for diverse sets of substrates. Training is performed using the aromatic hydroxylation reactions from the Metabolism database (Accelrys). Validation is carried out on heterogeneous sets of aromatic compounds reported in the Metabolite database (MDL). The average accuracy of prediction of experimentally observed hydroxylation sites estimated for 1552 substrates from Metabolite is 84.5%. The proposed approach is compared with two electronic models for P450 mediated aromatic hydroxylation: the oxenoid model using the atomic oxygen and the model using the methoxy radical as a model for the heme active oxygen species. For benzene derivatives, the proposed method is inferior to the oxenoid model and as accurate as the methoxy-radical model. For hetero- and polycyclic compounds, the oxenoid model is not applicable, and the statistical method is the most accurate. Broad applicability and high speed of calculations provide the basis for using the proposed statistical approach for high-throughput metabolism prediction in the early stages of drug discovery. 相似文献
7.
The COSY-TOF Collaboration F. Hauenstein E. Borodina H. Clement E. Doroshkevich R. Dzhygadlo K. Ehrhardt W. Eyrich W. Gast A. Gillitzer D. Grzonka S. Jowzaee P. Klaja L. Kober K. Kilian M. Krapp M. Mertens P. Moskal J. Ritman E. Roderburg M. Röder W. Schroeder T. Sefzick J. Smyrski P. Wintz P. Wüstner 《The European Physical Journal A - Hadrons and Nuclei》2016,52(11):337
8.
D. A. Sukhareva V. Yu. Gus’kov S. I. Karpov F. Kh. Kudasheva F. Roessner E. V. Borodina 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2016,90(2):470-474
The polarity of an MCM-41 adsorbent surface and organosilylated composites based on it with grafted trimethylsilane and dimethylphenylsilane groups is studied via inverse gas chromatography at infinite dilution. The dispersion and specific components of the value proportional to the Helmholtz adsorption energy are calculated, and a comparative analysis of the surface polarity of MCM-41 and its modified analogs relative to the commercially available C-120 silica gel is performed. The electrostatic and donor–acceptor components of the specific Helmholtz adsorption energy are calculated through linear decomposition of the adsorption energy. It is established that MCM-41 is less polar than C-120. The modification of the initial adsorbent surface leads to a reduction in polarity, due mainly to the weakening of induction and orientation interactions. It is concluded that the surfaces of the modified samples retain the ability to form hydrogen bonds. 相似文献
9.
10.
Bykov M. V. Abramov Z. D. Pakhomova M. V. Borodina T. N. Smirnov V. I. Suslov D. S. 《Journal of Structural Chemistry》2022,63(1):125-139
Journal of Structural Chemistry - The structure of complex [Pd(acac){P(NEt2)3}2]BF4 (I) is determined by XRD. In the crystal structure of I, the coordination sphere of palladium is characterized by... 相似文献