| Issue |
Title |
File |
| Vol 67, No 3 (2018) |
Quantum chemical analysis of mechanisms of phenylacetylene and styrene hydrogenation to ethylbenzene on the Pd{111} surface |
|
|
Shamsiev R.S., Danilov F.O., Flid V.R.
|
| Vol 65, No 8 (2016) |
Quantum chemical approaches to the study of Fe—S bond in Roussin’s red esters: replacement of functional ligands by glutathione |
|
|
Emel’yanova N.S., Sanina N.A., Aldoshin S.M.
|
| Vol 65, No 3 (2016) |
Quantum chemical modeling of nanostructured silicon Sin (n = 2—308). The snowball-type structures |
|
|
Zyubina T.S., Zyubin A.S., Dobrovolsky Y.A., Volokhov V.M.
|
| Vol 66, No 3 (2017) |
Quantum chemical modeling of phenylacetylene and styrene adsorption over Pd21 cluster |
|
|
Shamsiev R.S., Danilov F.O., Morozova T.A.
|
| Vol 66, No 10 (2017) |
Quantum chemical modeling of possible reactions of mononuclear iron nitrosyl complex [Fe(SC(NH2)2)2(NO)2]Cl•H2O in an aqueous solution |
|
|
Emel´yanova N.S., Shmatko N.Y., Sanina N.A., Aldoshin S.M.
|
| Vol 66, No 12 (2017) |
Quantum chemical modeling of superbase-catalyzed reactions of acetophenone and methyl mesityl ketone with acetylene |
|
|
Kobychev V.B., Orel V.B., Zankov D.V., Vitkovskaya N.M., Trofimov B.A.
|
| Vol 65, No 8 (2016) |
Quantum chemical modeling of the degradation of the polymer matrix and solvent molecules in nanocomposite polymer gel electrolytes |
|
|
Tulibaeva G.Z., Shestakov A.F., Chernyak A.V., Volkov V.I., Khatmullina K.G., Yudina A.V., Ignatova A.A., Yarmolenko O.V.
|
| Vol 65, No 3 (2016) |
Quantum chemical modeling of the enthalpy of formation for guanidinium bitetrazole salts |
|
|
Khakimov D.V., Pivina T.S.
|
| Vol 66, No 2 (2017) |
Quantum chemical modeling of valence tautomeric adducts of CoII bischelates with pyrene-4,5-diimines |
|
|
Minkin V.I., Starikova A.A., Starikov A.G.
|
| Vol 66, No 6 (2017) |
Quantum chemical studies of azoles |
|
|
Chuvylkin N.D., Subbotin A.N., Belov S.A., Belen´kii L.I.
|
| Vol 66, No 5 (2017) |
Quantum chemical studies of azoles 10. Transition states in the routes of electrophilic substitution in 1H-tetrazole via the elimination—addition mechanism without preliminary formation of N-protonated azolium salts |
|
|
Chuvylkin N.D., Subbotin A.N., Belen´kii L.I.
|
| Vol 67, No 11 (2018) |
Quantum chemical studies of azoles 13. Specific solvation effect on the calculated energetic parameters of the electrophilic substitution mechanism in thiazole via elimination–addition schemes |
|
|
Belen’kii L.I., Nesterov I.D., Chuvylkin N.D.
|
| Vol 65, No 4 (2016) |
Quantum chemical studies of azoles 6. The effect of specific solvation on the calculated thermodynamic parameters of electrophilic substitution in tetrazole according to the elimination—addition scheme without preliminary formation of N-protonated azolium salts |
|
|
Chuvylkin N.D., Subbotin A.N., Belen´kii L.I.
|
| Vol 65, No 7 (2016) |
Quantum chemical studies of azoles 7. N-alkyl substituent effect on calculated thermodynamic parameters of the electrophilic substitution mechanism in 1H-tetrazole via elimination–addition scheme without preceding formation of N-protonated azolium salts |
|
|
Chuvylkin N.D., Subbotin A.N., Belen’kii L.I.
|
| Vol 65, No 7 (2016) |
Quantum chemical studies of azoles 8. Effect of N(2)-methyl substituent on the calculated thermodynamic parameters of electrophilic substitution in tetrazole according to the elimination–addition scheme without preceding formation of N-protonated azolium salts |
|
|
Belen’kii L.I., Subbotin A.N., Chuvylkin N.D.
|
| Vol 65, No 11 (2016) |
Quantum chemical studies of azoles 9. Tetrazole halogenation according to the elimination—addition scheme without preliminary formation of N-protonated azolium salts |
|
|
Belen’kii L.I., Subbotin A.N., Chuvylkin N.D.
|
| Vol 65, No 3 (2016) |
Quantum chemical studies of pyrimidin-4-ones Part 6. On peculiarities of the reactions with nitrating agents of some carboxylic acids of the thieno[2,3-d]pyrimidin-4-one series and their esters |
|
|
Mamarakhmonov M.K., Belen’kii L.I., Chuvylkin N.D., Asqarov I.R.
|
| Vol 66, No 9 (2017) |
Quantum chemical study of binuclear adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine |
|
|
Minkin V.I., Starikova A.A., Starikov A.G.
|
| Vol 66, No 4 (2017) |
Quantum chemical study of ferrocene derivatives 1. Arylation reactions with aminobenzoic acids |
|
|
Mamarakhmonov M.K., Belen´kii L.I., Djurayev A.M., Chuvylkin N.D., Askarov I.R.
|
| Vol 66, No 4 (2017) |
Quantum chemical study of ferrocene derivatives 2. Arylation reactions with aminophenols |
|
|
Mamarakhmonov M.K., Belen´kii L.I., Chuvylkin N.D., Askarov I.R.
|
| Vol 67, No 7 (2018) |
Quantum chemical study of formation of CuII–YIII metallamacrocyclic complexes based on glycinehydroximate ligands |
|
|
Zhigulin G.Y., Zabrodina G.S., Katkova M.A., Ketkov S.Y.
|
| Vol 66, No 3 (2017) |
Quantum chemical study of H2 adsorption on Pd21 cluster |
|
|
Shamsiev R.S., Danilov F.O.
|
| Vol 65, No 3 (2016) |
Quantum chemical study of regioselectivity of reactions of substituted pyrido[1,2-a]benzimidazoles with electrophiles |
|
|
Begunov R.S., Sokolov A.A., Belova V.O., Solov’ev M.E.
|
| Vol 65, No 12 (2016) |
Quantum chemical study of the influence of electronic factors on the thermodynamic characteristics of 1,3-dipolar cycloaddition of benzonitrile oxides and benzonitrile sulfides to weakly activated alkenes |
|
|
Chudov K.A., Chuvylkin N.D., Tsyganov D.V., Purygin P.P., Seeboth N., Salit A., Ivanov S.N., Krayushkin M.M.
|
| Vol 65, No 1 (2016) |
Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups |
|
|
Steglenko D.V., Ryzhkina I.S., Konovalov A.I., Starikov A.G., Minkin V.I.
|
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