| Issue |
Title |
File |
| Vol 61, No 10 (2016) |
Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg) |
(Eng)
|
|
Breslavskaya N.N., Dolin S.P., Markov A.A., Mikhailova T.Y., Moiseeva N.I., Gekhman A.E.
|
| Vol 61, No 10 (2016) |
Spin-dependent band structures of nanotubes |
(Eng)
|
|
D’yachkov P.N., D’yachkov E.P.
|
| Vol 61, No 10 (2016) |
DFT and TD-DFT study of benzene and borazines containing chromophores for DSSC materials |
(Eng)
|
|
Ghiasi R., Manoochehri M., Lavasani R.
|
| Vol 61, No 10 (2016) |
Partition of the composition tetrahedron during construction of subsolidus isobaric-isothermal sections of the phase diagrams of quaternary systems |
(Eng)
|
|
Kosyakov V.I., Shestakov V.A., Grachev E.V., Komarov V.Y.
|
| Vol 61, No 10 (2016) |
Quantum-chemical study of the structure and stability of polymolecular nitrogen, argon, and carbon monoxide clusters |
(Eng)
|
|
Milov A.A., Minyaev R.M., Gurashvili V.A., Minkin V.I.
|
| Vol 61, No 9 (2016) |
Models of molecular structures of macrocyclic metal chelates in the ternary 4d M(II) ion–ethanedithioamide–ethanedial systems according to quantum-chemical DFT calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 61, No 8 (2016) |
Theoretical study of the redox reactivity of complex boron hydrides K2[B12H12], Cs2[B12H12], and Tl2[B10H10] and their mixed salts K2[B12H12] • KCl, Cs2[B12H12] • CsCl, and Tl2[B10H10] • KNO3 |
(Eng)
|
|
Kochnev V.K., Kuznetsov N.T.
|
| Vol 61, No 8 (2016) |
Substituent effect on the structure and properties of dialumene |
(Eng)
|
|
Ghiasi R., Heidarbeigi A.
|
| Vol 61, No 8 (2016) |
Theoretical study of isomerism in nitrogen- and phosphorus-substituted aluminum clusters M6Al38 and M12Al32 (M = N, P) |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 61, No 8 (2016) |
The unified method for computing thermodynamic properties of natural zeolites based on their crystallochemical formulas |
(Eng)
|
|
Eremin O.V., Epova E.S., Rusal’ O.S., Filenko R.A., Bychinskii V.A., Chudnenko K.V., Fomichev S.V., Krenev V.A.
|
| Vol 61, No 7 (2016) |
Theoretical study of the structure and water affinity of [M(18C6)(HFA)2] complexes for M = Zn, Cu, Hg, Co, Ni, and Pt |
(Eng)
|
|
Kochnev V.K., Sevast’yanov V.G., Kuznetsov N.T.
|
| Vol 61, No 7 (2016) |
Verification of the T–x–y diagram of the Ag–Au–Bi system using a 3D computer model |
(Eng)
|
|
Lutsyk V.I., Vorob’eva V.P., Shodorova S.Y.
|
| Vol 61, No 6 (2016) |
The effect of 3d-metal dopants on the electronic structure of carbon nanotubes |
(Eng)
|
|
D’yachkov E.P., D’yachkov P.N.
|
| Vol 61, No 6 (2016) |
Quantum-chemical modeling of dehydrogenation of a sodium borohydride molecule in water |
(Eng)
|
|
Zyubin A.S., Zyubina T.S., Kravchenko O.V., Solov’ev M.V., Dobrovol’skii Y.A.
|
| Vol 61, No 5 (2016) |
Molecular structures of (5656)macrotetracyclic chelates in M(II) ion–ethanedithioamide–methanimine–hydrogen cyanide quaternary systems by DFT calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 61, No 5 (2016) |
Quantum-chemical study of the structure and magnetic properties of mono- and binuclear Cu(II) complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane |
(Eng)
|
|
Baryshnikova A.T., Minaev B.F., Baryshnikov G.V., Sun W.-.
|
| Vol 61, No 5 (2016) |
Theoretical study of isomerism of carbonand silicon-substituted aluminum clusters M6Al38 and M12Al32 |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 61, No 5 (2016) |
Prediction of new halo-elpasolites |
(Eng)
|
|
Kiselyova N.N., Stolyarenko A.V., Ryazanov V.V., Sen’ko O.V., Dokukin A.A.
|
| Vol 61, No 5 (2016) |
Enumeration of melting diagrams of ternary reciprocal systems without continuous solid solutions |
(Eng)
|
|
Kosyakov V.I., Shestakov V.A., Grachev E.V., Komarov V.Y.
|
| Vol 61, No 3 (2016) |
Density functional theory study of UO22+ solvation in 1-butyl-3-methylimidazolium chloride |
(Eng)
|
|
Buz’ko V.Y., Chuiko G.Y., Kushkhov K.B.
|
| Vol 61, No 3 (2016) |
Solvent and substitution effects on the structure and properties of a half-sandwich complex of vanadium with a terminal borylene ligand: Theoretical study |
(Eng)
|
|
Ghiasi R., Pasdar H., Fereidoni S.
|
| Vol 61, No 3 (2016) |
Topology of melting diagrams of ternary reciprocal systems without continuous solid solutions |
(Eng)
|
|
Kosyakov V.I., Shestakov V.A.
|
| Vol 61, No 3 (2016) |
Construction of retrograde liquidus curves of binary eutectic systems |
(Eng)
|
|
Moshchenskaya E.Y., Slepushkin V.V.
|
| Vol 61, No 2 (2016) |
3D model of the T–x–y diagram of the Bi–In–Sn system for designing microstructure of alloys |
(Eng)
|
|
Lutsyk V.I., Vorob’eva V.P.
|
| Vol 61, No 2 (2016) |
Quantum-chemical modeling of the molecular structures of (555)macrotricyclic chelates in M(II) ion–thiooxamide–glyoxal ternary systems (M = Mn, Fe, Co, Ni, Cu, Zn) |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
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