| Issue |
Title |
File |
| Vol 62, No 8 (2017) |
Nonaqueous LiNafion-based polymeric electrolyte: quantum-chemical modeling |
(Eng)
|
|
Zyubina T.S., Zyubin A.S., Dobrovol’skii Y.A., Volokhov V.M.
|
| Vol 62, No 7 (2017) |
Effect of 3d-metal dopants on the electronic properties of hexagonal titanium dioxide nanotubes |
(Eng)
|
|
D’yachkov E.P., Makaev D.V., Khoroshavin L.O., D’yachkov P.N.
|
| Vol 62, No 7 (2017) |
Structural phase transition in quasi-one-dimensional H-bonded ferroelectric PbHPO4 (LHP) crystal: Quantum-chemical analysis |
(Eng)
|
|
Dolin S.P., Mikhailova T.Y., Breslavskaya N.N.
|
| Vol 62, No 7 (2017) |
Structure of the 3-ClC6H4COCl · SnCl4 complex according to 35Сl NQR data and ab initio calculations |
(Eng)
|
|
Feshin V.P., Feshina E.V.
|
| Vol 62, No 7 (2017) |
Modeling of molecular structures of (464)macrotricyclic chelates in ternary systems M(II) ion–mercaptomethanethioamide–formaldehyde |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 7 (2017) |
On the possibility of the existence of molecular nitrogen allotropes |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 6 (2017) |
Electronic properties of achiral and chiral gold nanotubes |
(Eng)
|
|
Khoroshavin L.O., Krasnov D.O., D’yackov P.N., Kol’tsova E.M.
|
| Vol 62, No 6 (2017) |
Tetramer structure of a lithium thiocyanate complex in triethylamine |
(Eng)
|
|
Mikhailov G.P.
|
| Vol 62, No 6 (2017) |
Topology of the liquidus hypersurface of the phase diagrams of quaternary systems |
(Eng)
|
|
Kosyakov V.I., Shestakov V.A.
|
| Vol 62, No 6 (2017) |
Boron, carbon, and aluminum supertetrahedral graphane analogues |
(Eng)
|
|
Steglenko D.V., Zaitsev S.A., Getmanskii I.V., Koval V.V., Minyaev R.M., Minkin V.I.
|
| Vol 62, No 5 (2017) |
Theoretical study of the structure and stability of oxovanadate complexes with MO4n− tetraoxo anions in the inner and outer spheres of the V20O50 cluster |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 62, No 4 (2017) |
Formation and structure specifics of the SnCl4 complex with pyridine-3-carboxylic acid chloride by ab initio calculations |
(Eng)
|
|
Feshin V.P., Feshina E.V.
|
| Vol 62, No 4 (2017) |
Molecular structures of macrotricyclic 4d M(II) chelates with the (NNNN)-donor ligand 2,7-dithio-3,6-diazaoctadiene-3,5-dithioamide-1,8 according to quantum-chemical density functional theory calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 4 (2017) |
Coordination of ions in aqueous solutions of samarium chloride from X-ray diffraction data |
(Eng)
|
|
Smirnov P.R., Grechin O.V.
|
| Vol 62, No 4 (2017) |
Structural-dynamic properties of infinitely dilute ionic liquid–nonpolar compound systems |
(Eng)
|
|
Atamas’ N.A.
|
| Vol 62, No 3 (2017) |
Effect of sodium borohydride dihydrate aggregation on the barrier to elimination of hydrogen molecule: Quantum-chemical modeling |
(Eng)
|
|
Zyubin A.S., Zyubina T.S., Kravchenko O.V., Solov’ev M.V., Tsvetkov M.V., Dobrovol’skii Y.A.
|
| Vol 62, No 3 (2017) |
Topology of subsolidus sections of phase diagrams of quaternary reciprocal systems without solid solutions |
(Eng)
|
|
Kosyakov V.I., Shestakov V.A., Grachev E.V.
|
| Vol 62, No 3 (2017) |
A density-functional theory of hydrogen adsorption on indium nitride nanotubes |
(Eng)
|
|
Baei M.T., Lemeski E.T., Soltani A.
|
| Vol 62, No 3 (2017) |
Models of molecular structures of aluminum–iron clusters AlFe3, Al2Fe3, and Al2Fe4 according to quantum-chemical DFT calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 3 (2017) |
The universal relationship between the energy and length of a covalent bond derived from the theory of generalized charges |
(Eng)
|
|
Dolgonosov A.M.
|
| Vol 62, No 1 (2017) |
Structure and donor–acceptor properties of Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters |
(Eng)
|
|
Yarzhemsky V.G., Kazaryan M.A., Dyakov Y.A., Izotova V.O., Kosheleva O.K.
|
| Vol 61, No 12 (2016) |
Theoretical modeling of dissociative addition of an H2 molecule to doped aluminum clusters FeAl12 and CoAl12 |
(Eng)
|
|
Mikhailin A.A., Charkin O.P., Klimenko N.M.
|
| Vol 61, No 12 (2016) |
Migration of lithium ions in a nonaqueous Nafion-based polymeric electrolyte: Quantum-chemical modeling |
(Eng)
|
|
Zyubina T.S., Zyubin A.S., Dobrovol’skii Y.A., Volokhov V.M.
|
| Vol 61, No 12 (2016) |
Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg) |
(Eng)
|
|
Breslavskaya N.N., Dolin S.P., Markov A.A., Mikhailova T.Y., Moiseeva N.I., Gekhman A.E.
|
| Vol 61, No 11 (2016) |
Quantum-chemical modeling of lithiation of a silicon–silicon carbide composite |
(Eng)
|
|
Zyubin A.S., Zyubina T.S., Dobrovol’skii Y.A., Volokhov V.M.
|
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