| Issue |
Title |
File |
| Vol 63, No 6 (2018) |
Models of Molecular Structures of Al2Cr3 and Al2Mo3 Metal Clusters according to Density Functional Theory Calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 63, No 6 (2018) |
Borepine: A Density Functional Approach toward Structural Features and Properties |
(Eng)
|
|
Ghiasi R., Godarzi M., Moshtkob A.
|
| Vol 63, No 4 (2018) |
Separation and Concentration of Rare Earths by Recycling Liquid–Liquid Chromatography with Multiple Sample Injection: A Computational Study |
(Eng)
|
|
Belova V.V.
|
| Vol 63, No 4 (2018) |
Theoretical Study of the Structure and Stability of Stepwise Hydrogenated Aluminum Clusters Al44Hn (n = 1−24) |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 63, No 2 (2018) |
The Relationship of the Energy of Interaction of Alkali Metal Cations with an Aprotic Solvent Molecule with Quantum Topological Electron Density Characteristics |
(Eng)
|
|
Mikhailov G.P.
|
| Vol 63, No 2 (2018) |
Dihydrogen Elimination from Hydrated Magnesium Borohydride: Quantum-Chemical Modeling |
(Eng)
|
|
Zyubin A.S., Zyubina T.S., Kravchenko O.V., Solov’ev M.V., Tsvetkov M.V., Zaitsev A.A., Dobrovol’skii Y.A.
|
| Vol 63, No 1 (2018) |
Optical Band Gap Energies in Quasi-Metal Carbon Nanotubes |
(Eng)
|
|
D’yachkov P.N.
|
| Vol 63, No 1 (2018) |
Effect of the Hydrostatic Pressure on the Thermodynamics of Structural Phase Transition in Quasi-One-Dimensional Ferroelectrics Pb(H/D)PO4: Quantum Chemical Analysis |
(Eng)
|
|
Dolin S.P., Mikhailova T.Y., Breslavskaya N.N.
|
| Vol 63, No 1 (2018) |
Electronic Structure of (8,0) Gold Nanotubes |
(Eng)
|
|
Mironov G.I.
|
| Vol 63, No 1 (2018) |
Quantum-Chemical Modeling of the Surface Contact of Superionic Conductor Li10GeP2S12 with Different Materials |
(Eng)
|
|
Zyubin A.S., Zyubina T.S., Dobrovol’skii Y.A., Volokhov V.M.
|
| Vol 62, No 12 (2017) |
Quantum-chemical analysis of the thermodynamic isotope effect in quasi-one-dimensional H-bonded Pb(H/D)PO4 ferroelectrics |
(Eng)
|
|
Mikhailova T.Y., Breslavskaya N.N., Dolin S.P.
|
| Vol 62, No 12 (2017) |
Theoretical study of V20O50 oxovanadate cluster compounds with alkali metal atoms |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 62, No 12 (2017) |
Molecular structures of (454)macrotricyclic chelates in the M(II) ion–thiosulfate anion–ethylenediamine systems according to quantum-chemical DFT calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 11 (2017) |
Calculation of the formation enthalpies, standard entropies, and standard heat capacities of alkali and alkaline-earth germanates |
(Eng)
|
|
Shtenberg M.V., Bychinskii V.A., Koroleva O.N., Korobatova N.M., Tupitsyn A.A., Fomichev S.V., Krenev V.A.
|
| Vol 62, No 11 (2017) |
Sensor activity with respect to alkali metals of a carbon nanotube edge-modified with amino group |
(Eng)
|
|
Zaporotskova I.V., Kozhitov L.V., Boroznina N.P.
|
| Vol 62, No 10 (2017) |
Structural features of SnCl4–ortho-dimethoxybenzene complexes as derived from ab initio computations |
(Eng)
|
|
Feshin V.P., Feshina E.V.
|
| Vol 62, No 10 (2017) |
Theoretical study of oxoborate complexes with MO4n− tetraoxo anions in the inner and outer spheres of the B20O30 cluster |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 62, No 10 (2017) |
Interaction of solid and polymeric lithium electrolytes with composites based on carbon fibers and silicon nanoclusters: Quantum-chemical modeling |
(Eng)
|
|
Zyubina T., Zyubin A., Dobrovol’skii Y., Volokhov V.
|
| Vol 62, No 10 (2017) |
Molecular structures of (575)macrotricyclic 3d-metal chelates in M(II)–N-methylthiocarbohydrazide–hexanedione-2,5 according to density functional theory calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 10 (2017) |
Insight into the solvent effect on the structure, IR-spectrum, and hyperpolarizability of CpMe2Ta(benzyne), a mononuclear Tantalum–benzyne complex |
(Eng)
|
|
Ghiasi R., Zafarniya F., Ketabi S.
|
| Vol 62, No 9 (2017) |
Quantum-chemical modeling of lithium removal from lithium–silicon–silicon carbide composite |
(Eng)
|
|
Zyubin A.S., Zyubina T.S., Dobrovol’skii Y.A., Volokhov V.M.
|
| Vol 62, No 9 (2017) |
DFT quantum-chemical calculations of molecular structures for template heteroligand (5757)macrocyclic M(II) chelates of 3d elements with a 16-membered macrocyclic ligand and Br– ions |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 62, No 8 (2017) |
Electronic properties of titanium dioxide nanotubes doped with 4d metals |
(Eng)
|
|
D’yachkov E.P., Bochkov I.A., Zaluev V.A., D’yachkova P.N.
|
| 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 8 (2017) |
Prediction of new A3+B3+C2+O4 compounds |
(Eng)
|
|
Kiseleva N.N., Stolyarenko A.V., Ryazanov V.V., Sen’ko O.V., Dokukin A.A.
|
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