| Issue |
Title |
File |
| Vol 64, No 14 (2019) |
Quantum Chemical Relationship between Generalized Anomeric Effect and Thermodynamic Parameters in M2Cl2 (M = O, S, Se) |
(Eng)
|
|
Mokhayeri Z., Fazaeli R.
|
| Vol 64, No 14 (2019) |
QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12) |
(Eng)
|
|
Klyukin I.N., Novikov A.S., Zhdanov A.P., Zhizhin K.Y., Kuznetsov N.T.
|
| Vol 64, No 12 (2019) |
Theoretical Approaches to the Conformational Preference of 2,2-Di-tert-Butyl-1,3-Dioxane, 2,2-Di-tert-Butyl-1,3-Dithian, and 2,2-Di-tert-Butyl-1,3-Diselenan |
(Eng)
|
|
Morteza Nasrolahi ., Ghiasi R., Shafiei F.
|
| Vol 64, No 10 (2019) |
Chemical Properties of Gold Clusters as Dependent on the Structure and Doping by 5d Elements |
(Eng)
|
|
Yarzhemsky V.G., D’yakov Y.A., Izotov A.D., Izotova V.O.
|
| Vol 64, No 10 (2019) |
Exploring the Optoelectronic and Charge Transfer Nature of Ferrocene Derivatives: A First-Principles Approach |
(Eng)
|
|
Ahmad Irfan .
|
| Vol 64, No 10 (2019) |
Electronic Structure and Optical Absorption Spectrum of Icosahedral Golden Fullerene Au32 |
(Eng)
|
|
Mironov G.I.
|
| Vol 64, No 9 (2019) |
Electronic Structure of WS2 Nanotubes—Potential Catalysts of Water Photolysis |
(Eng)
|
|
D’yachkov E.P., D’yachkov P.N.
|
| Vol 64, No 9 (2019) |
Structure of the SiCl4←O=C[N(CH3)2]2 Complex and Electron Density Redistribution upon Its Formation according to ab initio Calculations |
(Eng)
|
|
Feshin V.P., Feshina E.V.
|
| Vol 64, No 8 (2019) |
Computer Design of Two-Dimensional Monolayers with Octahedral 1,6-Carborane Units |
(Eng)
|
|
Steglenko D.V., Zaitsev S.A., Minyaev R.M., Minkin V.I.
|
| Vol 64, No 8 (2019) |
Effect of External Electric Field on the Electronic Structure and Aromaticity of Cr(CO)3(η6-C6H6) Complex |
(Eng)
|
|
Ghiasi R., Sadeghi N.
|
| Vol 64, No 6 (2019) |
Theoretical Study of the Structure and Stability of Layerwise Hydrogenated Aluminum Clusters Al44Hn and Al89Hm |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 64, No 6 (2019) |
Computer Modeling of Extended PnX3n + 2 Chains (X = F, Cl) |
(Eng)
|
|
Zaitsev S.A., Steglenko D.V., Minyaev R.M., Minkin V.I.
|
| Vol 64, No 6 (2019) |
Theoretical Study on Structure Prediction and Molecular Formula Determination of Polymeric Complexes Comprising Fe(II) and 1,2,4-H-Triazole Ligand |
(Eng)
|
|
Nugraha A.W., Onggo D., Martoprawiro M.A.
|
| Vol 64, No 6 (2019) |
Optical and Electronic Properties of Al-Doped Mg12O12 Nanocluster: A Theoretical Study |
(Eng)
|
|
Lemeski E.T., Javan M.B., Soltani A., Azmoodeh Z.
|
| Vol 64, No 5 (2019) |
Theoretical Modeling of the Structure and Stability of Complexes of the Icosahedral Al13− Ion with Borane and Alane Molecules |
(Eng)
|
|
Charkin O.P.
|
| Vol 64, No 5 (2019) |
Electron Density Redistribution in the System GeCl4←O=C[N(CH3)2]2 upon Coordination Bond Formation |
(Eng)
|
|
Feshin V.P., Feshina E.V.
|
| Vol 64, No 5 (2019) |
Quantum-Chemical DFT Calculation of the Molecular Structures of “Template” Heteroligand (6666)Macrotetracyclic 3d M(II) Chelates with a 16-Membered Macrocyclic Ligand and Cl− Ions |
(Eng)
|
|
Chachkov D.V., Mikhailov O.V.
|
| Vol 64, No 5 (2019) |
Effect of 4d-Metal Impurities on the Electronic Properties of ZrO2 Nanotubes |
(Eng)
|
|
D’yachkov E.P., D’yachkov P.N.
|
| Vol 64, No 4 (2019) |
Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers |
(Eng)
|
|
Iranpour M., Fazaeli R., Sadjadi M.S., Yousefi M.
|
| Vol 64, No 4 (2019) |
Theoretical Modeling of the Structure of Complexes of the Dodecaalane Anion Al12H122− with Borane, Alane, Diborane, and Dialane Molecules |
(Eng)
|
|
Charkin O.P.
|
| Vol 64, No 4 (2019) |
Description of the Donor—Acceptor Bond in Terms of the Theory of Generalized Charges |
(Eng)
|
|
Dolgonosov A.M.
|
| Vol 64, No 4 (2019) |
Structural Changes in Macrocycles of Tetrathio-Substituted 1,8-Dioxa-, 1,8-Dithia-3,6,10,13-Tetraazacyclotetradecane and 1,3,5,8,10,12-Hexaazacyclotetradecane upon the Complexation with 3d M(II) Ions according to Density Functional Theory Calculations |
(Eng)
|
|
Mikhailov O.V., Chachkov D.V.
|
| Vol 64, No 3 (2019) |
Molar Volume Correlation between Nonstoichiometric M1 − xRxF2 + x (0 ≤ x ≤ 0.5) and Ordered MmRnF2m + 3n (m/n = 8/6, 9/5) Phases in Systems MF2–RF3 (M = Ca, Sr, Ba, Pb; and R = Rare-Earth Elements) |
(Eng)
|
|
Sorokin N.I.
|
| Vol 64, No 3 (2019) |
Theoretical Study of Isomers of Doped Clusters L2Al42 with Transition Metal Dopants L Inside and on the Surface of the Aluminum Cage |
(Eng)
|
|
Charkin O.P., Klimenko N.M.
|
| Vol 64, No 3 (2019) |
Comparative Quantum-Chemical Analysis of the Structure and Relative Stability of Oxyanions of Main-Group Elements of the Second and Third Periods |
(Eng)
|
|
Baranov N.I., Bozhenko K.V., Breslavskaya N.N., Mikhailova T.Y., Dolin S.P.
|
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