| Edição |
Título |
Arquivo |
| Volume 64, Nº 3 (2019) |
Theoretical Study of the Interaction between Graphyne and cis-PtCl2(NH3)2 Complex |
(Eng)
|
|
Mokarram E., Fazaeli R., Aghaei H., Yousefi M., Zare K.
|
| Volume 64, Nº 2 (2019) |
Formation of Metal Complexes with Malate Anions: Quantum-Chemical Modeling |
(Eng)
|
|
Panina N., Davydova M., Nikandrov E., Ruzanov D., Belyaev A.
|
| Volume 64, Nº 2 (2019) |
DFT Quantum-Chemical Calculation of the Molecular Structures of (5665)Macrotetracyclic Chelates in the M(II)—4,5-Diaminoacridone—2-[(2-Formylphenyl)amino]benzenecarbaldehyde Systems (M = Mn, Fe, Co, Ni, Cu, Zn) |
(Eng)
|
|
Mikhailov O., Chachkov D.
|
| Volume 64, Nº 2 (2019) |
Theoretical Analysis of Solvent Effect on the NMR Parameters in trans-(NHC)PtI2Py Complex: A Platinum-Based Anticancer Drug |
(Eng)
|
|
Vishkaee T., Fazaeli R., Yousefi M.
|
| Volume 64, Nº 1 (2019) |
DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al2Cu3 and Al2Ag3 |
(Eng)
|
|
Chachkov D., Mikhailov O.
|
| Volume 64, Nº 1 (2019) |
A Density-Functional Theory of CO2 Interaction with a Hafnium-Titanium Nanocluster |
(Eng)
|
|
Ghasemi A., Ashrafi F.
|
| Volume 64, Nº 1 (2019) |
Calculation of Fullerene Parameters by the Implemented One-Dimensional Method for Determination of Eigenvalues and Eigenfunctions in One-Dimensional Clusters of Planar, Cylindrical, and Spherical Geometry |
(Eng)
|
|
Yudina N., Sadykov N.
|
| Volume 64, Nº 1 (2019) |
Spin—Orbit Coupling in Single-Walled Gold Nanotubes |
(Eng)
|
|
Krasnov D., Khoroshavin L., D’yachkov P.
|
| Volume 64, Nº 1 (2019) |
Spin—Orbital Optical Minigaps in Silicon Nanotubes Si (n, n) |
(Eng)
|
|
D’yachkov P., Bochkov I.
|
| Volume 64, Nº 1 (2019) |
On the Practicability of Sensors Based on Surface-Carboxylated Boron—Carbon Nanotubes |
(Eng)
|
|
Boroznina N., Zaporotskova I., Boroznin S., Kozhitov L., Popkova A.
|
| Volume 63, Nº 12 (2018) |
Theoretical Study of Isomers of Doped Clusters M2Al42 with Light Element Dopants M inside and on the Surface of the Aluminum Cage |
(Eng)
|
|
Charkin O., Klimenko N.
|
| Volume 63, Nº 12 (2018) |
Symmetry and Topology Code of Cluster Crystal Structure Self-Assembly for Metal Oxides: Cs11O3-mP56, Rb(Cs11O3)-oP30, Cs(Cs11O3)-oP60, Rb3(Rb4)(Cs11O3)-oP84, (Cs4)(Cs6)(Cs11O3)-hP24, Rb9O2-mP22, (Rb3)(Rb9O2)-hP28, and (Rb2O)3(Rb13)-cF176 |
(Eng)
|
|
Ilyushin G.
|
| Volume 63, Nº 11 (2018) |
Ozone Adsorption and Release by Hexagonal Manganese Clusters (MnAkBi)m · nH2O (A, B = O, SO4, H2SO4; i, k = 0, 1, 2; n = 3–15, m = 3, 6, 12): Quantum-Chemical Modeling |
(Eng)
|
|
Zyubina T., Dzhabiev T.
|
| Volume 63, Nº 10 (2018) |
Prediction of New \(\rm{A^+B^{3+}X_2^{+5}O_7}\) Compounds |
(Eng)
|
|
Kiselyova N., Stolyarenko A., Ryazanov V., Sen’ko O., Dokukin A.
|
| Volume 63, Nº 10 (2018) |
Electronic Properties of 3d-Metal-Doped Zirconia Nanotubes |
(Eng)
|
|
D’yachkov E., Bochkov I., Makaev D., D’yachkov P.
|
| Volume 63, Nº 9 (2018) |
Molecular Structures of (5454)Macrotetracyclic 3d M(II) Chelates Forming in Ternary Systems M(II)–1,2-Ethandiamine–Trioxosulfidosulfate(VI) Anion According to DFT Data |
(Eng)
|
|
Chachkov D., Mikhailov O.
|
| Volume 63, Nº 9 (2018) |
Electronic Structure of Doped Boron Nitride Nanotubes as Potential Catalysts of Photochemical Water Splitting |
(Eng)
|
|
D’yachkov E., D’yachkov P.
|
| Volume 63, Nº 8 (2018) |
Models of Molecular Structures of “Template” (5676)Macrotetracyclic 3d M(II) Chelates with a 16-Membered Macrocyclic Ligand according to Density Functional Theory Data |
(Eng)
|
|
Mikhailov O., Chachkov D.
|
| Volume 63, Nº 8 (2018) |
Spatial Structure, Electron Energy Spectrum, and Growth of HfSin− Clusters (n = 6–20) |
(Eng)
|
|
Borshch N., Kurganskii S.
|
| Volume 63, Nº 8 (2018) |
Ammonia Borane in Nanotubes: The Preference of Eclipsed Conformation |
(Eng)
|
|
Kuznetsov V.
|
| Volume 63, Nº 8 (2018) |
Effect of Nitrogen and Phosphorus Dopants on the Electronic Properties of ZrO2 Nanotubes |
(Eng)
|
|
D’yachkov P.
|
| Volume 63, Nº 7 (2018) |
Quantum-Chemical Modeling of B32 Complexes with Nitrogen: Endo or Exo? |
(Eng)
|
|
Starikov A., Minyaev R., Starikova A., Minkin V.
|
| Volume 63, Nº 7 (2018) |
Theoretical Study of Substituent Effect in Aryl Group Migration in (para-C6H4X)Mn(CO)5 Complexes |
(Eng)
|
|
Zamani A., Ghiasi R., Sadjadi M., Yousefi M.
|
| Volume 63, Nº 7 (2018) |
Structural Changes in the Macrocycles of Tetrathioand Dithiodioxo-Substituted 1,8-Dioxa-3,6,10,13-tetraazacyclotetradecane Caused by Complexation with 3d M(II) Ions according to Quantum-Chemical DFT Calculation |
(Eng)
|
|
Mikhailov O., Chachkov D.
|
| Volume 63, Nº 7 (2018) |
The Influence of Chemical Composition of Fullerenes on the Structural Features and Conformational Preference of Encapsulated Disilane Molecule |
(Eng)
|
|
Kuznetsov V., Bochkor S.
|
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