Theory of molecular structure and chemical bonding

Belosludov R.V., Mizuseki H., Souissi M., Kawazoe Y., Kudoh J., Subbotin O.S., Adamova T.P., Belosludov V.R. An atomistic level description of guest molecule effect on the formation of hydrate crystal nuclei by ab initio calculations ...............633

Subbotin O.S., Adamova T.P., Belosludov R.V., Mizuseki H., Kawazoe Y., Belosludov V.R. Theoretical study of the formation conditions of ozone hydrates ...............640

Bannikov V.V., Shein I.R., Ivanovskii A.L. Electronic structure, Fermi surface, and chemical bonding in new layered oxyselenide HgCuSeO ...............647

Korabel'nikov D.V., Zhuravlev Yu.N., Aleinikova M.V. Structure and electronic properties of the surface of alkali metal peroxides ...............652

Gribov L.A., Prokofieva N.I. Hamiltonian of the electronic states of molecules for chemical reactions ...............658

Tavakol H., Hadadi T., Roohi H. DFT, AIM, and NBO analysis of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine ...............662

Xie L.-F., Ye C.-C., Ju X.-H., Zhao F.-Q. Theoretical study on dimers of 2,6-diamino-3,5-dinitropyridine and its N-oxide ...............672

Beyramabadi S.A., Morsali A., Vahidi S.H. DFT characterization of 1-acetylpiperazinyldithiocarbamate ligandand its transition metal complexes ...............678

Ravi P., Gore G.M., Sikder A.K., Tewari S.P. A DFT study on the structure and detonation properties of amino, methyl, nitro and nitroso substituted 3,4,5-trinitropyrazole-2-oxides: new high energy materials ...............687

Study of the structure of molecules by physical methods

Ryadun A.A., Galashov E.N., Nadolinnyi' V.A., Shlegel' V.N. EPR and luminescence of ZnWO4, crystals activated by gadolinium ions ...............696

Fedoseeva Yu.V., Kosinova M.L., Prokhorova S.A., Merenkov I.S., Bulusheva L.G., Okotrub A.V., Kuznetsov F.A. X-ray photoelectron study of boron carbonitride films obtained by CVD on Cо/Si and CоOx/Si substrates ...............701

Kesler V.G., Kosinova M.L., Rumyantsev Yu.M., Sulyaeva V.S. X-ray photoelectron and Auger spectroscopic study of the composition of BCxNy films ...............710

Smirnova T.P., Yakovkina L.V., Borisov V.O., Kichai V.N., Kaichev V.V., Kriventsov V.V. Structure of HfO2 and HfO2-based double oxides ...............718

Gel'fond N.V., Morozova N.B., Semyannikov P.P., Trubin S.V., Igumenov I.K., Gutakovskii A.K., Latyshev A.V. Preparation of thin films of platinum group metals by pulsed MOCVD. I. Deposition of Ir layers ...............725

Morozova N.B., Gel'fond N.V., Semyannikov P.P., Trubin S.V., Igumenov I.K., Gutakovskii A.K., Latyshev A.V. Preparation of thin films of platinum group metals by pulsed MOCVD. I. Deposition of Ru layers ...............735

Crystal chemistry

Borisov S.V., Magarill S.A., Pervukhina N.V. Crystallographic analysis of sulfide structures with microtwinning on the examples of lillianite and heyrovskyite ...............744

Stabnikov P.A., Bushueva L.G., Alferova N.I., Smolentsev A.I., I.A. Korol'kov, Pervukhina N.V., Baidina I.A. Crystal structure of 1,1,1-trifluoro-4-hydroxy-4-phenyl-byt-3-en-2-on, 2,2,6,6-tetra¬methyl-3-hydroxy-heph-3-en-5-on, 2,2,6,6-tetramethyl-3-methylamine-hept-3-en-5-on and study of complex formation ability of these ligands ...............751

Khranenko S.P., Alexeyev A.V., Naumov D.Yu., Plyusnin P.E., Gromilov S.A. [Со(NH3)6](WO4)Cl: synthesis, crystal structure, thermal properties ...............758

Polyanskaya T.M., Drozdova M.K., Volkov V.V. Crystal structure of 2{[H(1,10-C12H8N2)]2 [(B9C2H11)CoIII (B8C2H10)CoIII (B9C2H11)] } · 3CH3CN · 3H2O ...............763

Zherikova K.V., Morozova N.B. Crystal structures of Hf(IV) and Zr(IV) complexes with β-diketonates ...............771

Komarov V.Yu., Rodionova T.V., Suwinska K. Single crystal X-ray diffraction study of cubic ionic clathrate hydrate of tetrabutylammonium propionate (C4H9)4NC2H5COO·27,0H2O ...............778

Jiang X., Xia H., Yan G., Tao B., Zhu Y.-F., Wang X. Crystal structure of a nickel(II) complex with the macrocyclic ligand 4-methyl-1,3,5,8,11,14-hexaazatricyclooctadecane ...............786

Wang J.-W., Tian L.-J., Ma Z.-H., Guo K.-M., Han Z.-G., Zheng X.-Z., Lin J. Crystal structures of dimolybdenum carbonyl complexes containing cyclopentadienyl–thienyl ligand ...............790

Tuzi A., Andolfi A., Maddau L., Masi M., Evidente A. Structure and stereochemistry assignment of spheropsidone, a phytotoxin from Diplodia cupressi ...............796

Obreza A., Perdih F. Crystal structures of 4-(oxiran-2-ylmethoxy)benzoic acid and 4-acetoxybenzoic acid ...............802

Supramolecular and nanodimensional systems

Novikov P.L., Semenova O.I., Shchukin V.G., Sharafutdinov R.G. Structural features and conductivity of silicon films: simulation and experiment ...............809

Fainer N.I., Kosyakov V.I., Rumyantsev Yu.M., Maksimovskii E.A. On the formation of crystalline phases and nanostructures of silicon carbonitride layers grown on gallium arsenide substrates ...............814

Fainer N.I., Kosyakov V.I., Rumyantsev Yu.M., Maksimovskii E.A., Prokhorova S.A., Gevko P.N. Chemical composition and structure of silicon carbonitride films grown on Si(100)/(Fe,Ni,Co) substrates ...............821