| Шығарылым |
Атауы |
Файл |
| Том 63, № 6 (2018) |
Borepine: A Density Functional Approach toward Structural Features and Properties |
(Eng)
|
|
Ghiasi R., Godarzi M., Moshtkob A.
|
| Том 63, № 6 (2018) |
Models of Molecular Structures of Al2Cr3 and Al2Mo3 Metal Clusters according to Density Functional Theory Calculations |
(Eng)
|
|
Mikhailov O., Chachkov D.
|
| Том 63, № 4 (2018) |
Separation and Concentration of Rare Earths by Recycling Liquid–Liquid Chromatography with Multiple Sample Injection: A Computational Study |
(Eng)
|
|
Belova V.
|
| Том 63, № 4 (2018) |
Theoretical Study of the Structure and Stability of Stepwise Hydrogenated Aluminum Clusters Al44Hn (n = 1−24) |
(Eng)
|
|
Charkin O., Klimenko N.
|
| Том 63, № 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.
|
| Том 63, № 2 (2018) |
Dihydrogen Elimination from Hydrated Magnesium Borohydride: Quantum-Chemical Modeling |
(Eng)
|
|
Zyubin A., Zyubina T., Kravchenko O., Solov’ev M., Tsvetkov M., Zaitsev A., Dobrovol’skii Y.
|
| Том 63, № 1 (2018) |
Optical Band Gap Energies in Quasi-Metal Carbon Nanotubes |
(Eng)
|
|
D’yachkov P.
|
| Том 63, № 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., Mikhailova T., Breslavskaya N.
|
| Том 63, № 1 (2018) |
Electronic Structure of (8,0) Gold Nanotubes |
(Eng)
|
|
Mironov G.
|
| Том 63, № 1 (2018) |
Quantum-Chemical Modeling of the Surface Contact of Superionic Conductor Li10GeP2S12 with Different Materials |
(Eng)
|
|
Zyubin A., Zyubina T., Dobrovol’skii Y., Volokhov V.
|
| Том 62, № 12 (2017) |
Quantum-chemical analysis of the thermodynamic isotope effect in quasi-one-dimensional H-bonded Pb(H/D)PO4 ferroelectrics |
(Eng)
|
|
Mikhailova T., Breslavskaya N., Dolin S.
|
| Том 62, № 12 (2017) |
Theoretical study of V20O50 oxovanadate cluster compounds with alkali metal atoms |
(Eng)
|
|
Charkin O., Klimenko N.
|
| Том 62, № 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., Chachkov D.
|
| Том 62, № 11 (2017) |
Sensor activity with respect to alkali metals of a carbon nanotube edge-modified with amino group |
(Eng)
|
|
Zaporotskova I., Kozhitov L., Boroznina N.
|
| Том 62, № 11 (2017) |
Calculation of the formation enthalpies, standard entropies, and standard heat capacities of alkali and alkaline-earth germanates |
(Eng)
|
|
Shtenberg M., Bychinskii V., Koroleva O., Korobatova N., Tupitsyn A., Fomichev S., Krenev V.
|
| Том 62, № 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., Chachkov D.
|
| Том 62, № 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.
|
| Том 62, № 10 (2017) |
Structural features of SnCl4–ortho-dimethoxybenzene complexes as derived from ab initio computations |
(Eng)
|
|
Feshin V., Feshina E.
|
| Том 62, № 10 (2017) |
Theoretical study of oxoborate complexes with MO4n− tetraoxo anions in the inner and outer spheres of the B20O30 cluster |
(Eng)
|
|
Charkin O., Klimenko N.
|
| Том 62, № 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.
|
| Том 62, № 9 (2017) |
Quantum-chemical modeling of lithium removal from lithium–silicon–silicon carbide composite |
(Eng)
|
|
Zyubin A., Zyubina T., Dobrovol’skii Y., Volokhov V.
|
| Том 62, № 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., Chachkov D.
|
| Том 62, № 8 (2017) |
Electronic properties of titanium dioxide nanotubes doped with 4d metals |
(Eng)
|
|
D’yachkov E., Bochkov I., Zaluev V., D’yachkova P.
|
| Том 62, № 8 (2017) |
Nonaqueous LiNafion-based polymeric electrolyte: quantum-chemical modeling |
(Eng)
|
|
Zyubina T., Zyubin A., Dobrovol’skii Y., Volokhov V.
|
| Том 62, № 8 (2017) |
Prediction of new A3+B3+C2+O4 compounds |
(Eng)
|
|
Kiseleva N., Stolyarenko A., Ryazanov V., Sen’ko O., Dokukin A.
|
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