Order results by:
| Issue | Title | |
| Vol 4, No 6 (2009) | Investigation of the reaction of the Direct Synthesis of alkoxysilanes and organoalkoxysilanes from silicon, alcohols and ethers by quantum chemistry methods. | Abstract similar documents |
| S. P. Knyazev, A. D. Kirilin, E. A. Chernyshov, P. A. Storozhenko | ||
| "... and ethers were calculated by the Hartree-Fock, DFT (including B3LYP/6-311+G**) and other methods ..." | ||
| Vol 15, No 1 (2020) | Thermodynamic properties of L-menthol in crystalline and gaseous states | Abstract PDF (Eng) similar documents |
| A. V. Blokhin, Ya. N. Yurkshtovich | ||
| "... conformer of L-menthol (DFT, B3LYP, 6-311G (2df, p)). Andrey V. Blokhin, Yana N. Yurkshtovich 35 Тонкие ..." | ||
| Vol 6, No 4 (2011) | Thermodynamic stability of isomers of mono- and dianions of dicarba-nido-undecaborates | Abstract similar documents |
| S. P. Knyazev, A. Yu. Kostiokovitch | ||
| "... -undecaborates were calculated by DFT (B3LYP/6-31G**, B3LYP/6-311+G**, M062X/6-311+G**, PCM/B3LYP/6-311+G**), MP2 ..." | ||
| Vol 2, No 1 (2008) | Alkoxysilanes – synthesis and application. I. synthesis of alkoxysilanes. | Abstract similar documents |
| A. V. Gavrilova, A. D. Kirilin, L. O. Belova, Е. А. Korobova | ||
| "... Alkoxysilanes is the unique class of organosilicon compounds that have various fields ..." | ||
| Vol 6, No 5 (2011) | Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule | Abstract similar documents |
| A. A. Mikhaylin, N. M. Klimenko, O. P. Charkin | ||
| "... the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set. ..." | ||
| Vol 2, No 1 (2008) | Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives | Abstract similar documents |
| S. Р. Knyazev, E. G. Gordeev, E. A. Chernyshev | ||
| "... by RHF, DFT(B3LYP) and MP2 methods (6-31G** and 6-311++G**). The analysis of electronic structure ..." | ||
| Vol 6, No 3 (2011) | Theoretical study of the | Abstract similar documents |
| A. A. Mikhaylin, N. M. Klimenko, O. P. Charkin | ||
| "... hydroaluminates (Li, Na, K, Mg, Ca and Zn) by using the density functional (B3LYP) and coupled cluster (CCSD(T ..." | ||
| Vol 6, No 6 (2011) | Theoretical study of activation barriers for the stepwise dehydrogenation reactions of ammine magnesium borohydride and alumohydride complexes | Abstract similar documents |
| A. A. Mikhaylin, O. P. Charkin, N. M. Klimenko | ||
| "... functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set. ..." | ||
| Vol 5, No 3 (2010) | Linear free energy relationships in theoretical NMR 13С spectra of sin-[(1-R-η3 -C3H4)Pd(Me2C=O)2]+ complexes | Abstract similar documents |
| M. H. Elhussien, E. M. Evstigneeva, V. R. Flid | ||
| "... Both theoretical values of NMR 13С chemical shifts and frontier orbital energies (DFT method ..." | ||
| Vol 8, No 1 (2013) | Quantum-chemical study of carborane(12) rearrangement mechanisms | Abstract similar documents |
| A. Yu. Shkulipa, S. P. Knyazev, E. G. Gordeev, A. D. Kirilin | ||
| "... ) thermal isomerization was performed by means of quantum-chemistry methods using B3LYP/6-311+G(d,p) and M ..." | ||
| Vol 13, No 2 (2018) | SYNTHESIS AND PROPERTIES COMPARISON OF MESO-ARYLPORPHYRINS METAL COMPLEXES AS POTENTIAL DYES FOR SOLAR CELLS | Abstract similar documents |
| A. V. Ezhov, F. Yu. Vyalba, K. A. Zhdanova, A. F. Mironov, K. Yu. Zhizhin, N. A. Bragina | ||
| "... methods based on the density functional theory (DFT). The location of the frontier unbound molecular ..." | ||
| Vol 1, No 2 (2006) | Thermodynamic factors of dicarba-closododecaboranes(12) configuraction stability | Abstract similar documents |
| S. P. Knyazev, E. G. Gordeev, E. A. Chernyshov | ||
| "... analyzed at B3LYP/6-311G(2d,2p) level of theory. Thermodynamic parameters of these reactions were ..." | ||
| Vol 7, No 1 (2012) | Mathematical modelling of vapor-liquid equilibrium in system of products of propylene oxide synthesis in a methanol medium | Abstract similar documents |
| M. S. Danov, V. A. Sulimov, A. A. Ovcharov | ||
| "... Вестник МИТХТ, 2012, т. 7, № 1 34 ТЕОРЕТИЧЕСКИЕ ОСНОВЫ ХИМИЧЕСКОЙ ТЕХНОЛОГИИ УДК 547-311 ..." | ||
| Vol 3, No 4 (2008) | The alkoxysilanes – synthesis and application. II. The «direct synthesis», the propertes and the applicaton. | Abstract similar documents |
| A. D. Kirilin, L. O. Belova, A. V. Gavrilova, E. A. Korobova | ||
| "... The review summarizes studies on the «direct synthesis» of alkoxysilanes. Their properties ..." | ||
| Vol 8, No 5 (2013) | FUNCTIONAL SIMULATION OF PRODUCTION OF METHYL TERTIARY BUTYL ETHER | Abstract similar documents |
| R. Yu. Tarasenko, E. V. Burlyaeva | ||
| "... . It describes the production technology and quality control procedure for methyl tertiary butyl ether ..." | ||
| Vol 8, No 5 (2013) | THEORETICAL STUDY OF THE ADSORPTION OF PROPIONIC ACID OVER Cu1515 CLUSTERS | Abstract similar documents |
| F. O. Danilov, A. Yu. Skryabina, V. V. Zamalutin, R. S. Shamsiev | ||
| "... моделирование, метод DFT/PBE, кластеры меди, кластеры палладия Введение В настоящее время наблюдается ..." | ||
| Vol 16, No 2 (2021) | Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies | Abstract PDF (Eng) PDF (Eng) similar documents |
| N. S. Rukk, R. S. Shamsiev, D. V. Albov, S. N. Mudretsova | ||
| "... -4H-pyrazol-3-one, tautomers, hydrogen bonding, density functional theory (DFT) and quantum theory ..." | ||
| Vol 2, No 3 (2007) | Electron-rich metal phenanthrocyanine – new class of tetraazachromophor complexes of d-elements | Abstract similar documents |
| V. N. Demidov, V. G. Puzenko, A. I. Savinova, N. S. Panina, T. B. Pachomova, L. N. Vedeneeva, S. A. Simanova | ||
| "... Data of experimental and theoretical study (DFT method) of electron-rich metal phenanthrocyanines ..." | ||
| Vol 8, No 5 (2013) | QUANTUM CHEMICAL MODELLING OF SYN-ANTI ISOMERIZATION IN SUBSTITUTED ALLYL-NICKEL COMPLEXES | Abstract similar documents |
| F. O. Danilov, R. S. Shamsiev | ||
| "... ) has been studied using the density functional theory (DFT-PBE). Calculations indicated that in all ..." | ||
| Vol 14, No 4 (2019) | On the use of aqueous solutions of polyvinyl methyl ether for the embolization of blood vessels | Abstract PDF (Eng) similar documents |
| P. E. Ignatieva, E. S. Zhavoronok, O. A. Legonkova, S. A. Kedik | ||
| "... Aqueous solutions of polyvinyl methyl ether were investigated in order to test whether ..." | ||
| Vol 16, No 2 (2021) | Synthesis of ethers containing 1,3-dioxolane and gem-dichlorocyclopropane fragments | Abstract PDF (Eng) similar documents |
| Sh. Sh. Dzhumaev, Yu. G. Borisova, G. Z. Raskil’dina, U. Sh. Kuzmina, R. R. Daminev, S. S. Zlotskii | ||
| "... Objectives. This study aimed to obtain ethers containing gem-dichlorocyclopropane and 1 ..." | ||
| Vol 3, No 4 (2008) | Synthesis of non-phosphorus ether glycerolipids containing a pyridinium ring. | Abstract similar documents |
| S. G. Romanov, V. G. Romanov, N. V. Pliavnik, G. A. Serebrennikova, A. A. Shtil | ||
| "... The synthesis of new non-phosphorus ether glycerolipids containing a pyridinium ring in a polar ..." | ||
| Vol 6, No 5 (2011) | Rearrangements of dicarba-nido-undecaborates | Abstract similar documents |
| S. P. Knyazev, A. Yu. Kostiykovitch | ||
| "... ) в приближениях B3LYP/6-31+G** и M062X/6-311+G**. Оптимизацию и расчет термодинамических функций ..." | ||
| Vol 18, No 4 (2023) | Structure of 2-nitro-2’-hydroxy-5’-methylazobenzene: Theoretical and spectroscopic study | Abstract PDF (Eng) similar documents |
| A. A. Fedorova, O. V. Lefedova, S. A. Shlykov | ||
| "... functional theory at a temperature of 298.15 K for the gas phase at B3LYP/6-311++G(d, p) and M06-2X/6-311++G ..." | ||
| Vol 5, No 4 (2010) | Study of catalytic properties of zirconium-aluminium oxide and zirconium-containing calcium aluminate materials in the process of methanol dehydration | Abstract similar documents |
| M. A. Kruglova, M. P. Yaroshenko, S. N. Antonyuk, E. Z. Golosman | ||
| "... be promising catalysts for obtaining dimethyl ether. ..." | ||
| Vol 7, No 6 (2012) | Solution of applied one-dimensional linear boundary-value problems with automatic precision | Abstract similar documents |
| A. V. Korovaytsev, E. A. Korovaytseva, V. A. Lomovskoy | ||
| Vol 9, No 6 (2014) | Effect of Al2O3 support on the activation parameters of the C–C bond catalytic cleavage in propanoic acid | Abstract similar documents |
| R. S. Shamsiev, I. E. Sokolov, V. R. Flid | ||
| "... molecule was studied with DFT-PBE approach using the model of Pd9 cluster supported on (Al2O3)4 and (Al2O3 ..." | ||
| Vol 4, No 2 (2009) | Electrowire and magnetic elastomer materials and multipurpose goods. | Abstract similar documents |
| A. E. Kornev, N. Yа. Ovsyannikov | ||
| "... 678.4:537.311 ЭЛАСТОМЕРНЫЕ ЭЛЕКТРОПРОВОДНЫЕ И МАГНИТНЫЕ МАТЕРИАЛЫ И ИЗДЕЛИЯ МНОГОЦЕЛЕВОГО НАЗНАЧЕНИЯ ..." | ||
| Vol 6, No 6 (2011) | Investigation of the geometry and electronic structure of endohedral complexes Pdn@C60, n=1,…,4, by quantum chemistry methods | Abstract similar documents |
| G. E. Gal’pern, I. V. Stankevich, M. I. Skvortsova | ||
| "... investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 ..." | ||
| Vol 17, No 6 (2022) | Physicochemical fundamentals of processing solutions of thermoplastic poly(ether urethane)s to obtain fibrous-porous polymer composite materials | Abstract PDF (Eng) similar documents |
| G. M. Kovalenko, E. S. Bokova, N. V. Evsyukova | ||
| "... Objectives. To study the structure and properties of solutions of thermoplastic poly(ether ..." | ||
| Vol 15, No 4 (2020) | The reactivity of cinnamic acid derivatives as lignin precursors | Abstract PDF (Eng) similar documents |
| O. K. Karimov, G. Y. Kolchina, G. A. Teptereva, I. A. Chetvertneva, E. K. Karimov, A. R. Badretdinov | ||
| "... (RHF) theory and the hybrid density functional method B3LYP in the 6-311 (d,p) basis using ..." | ||
| Vol 6, No 2 (2011) | Hybrid retinoid analogs as instruments for the nanobiophotonic researches | Abstract similar documents |
| A. A. Khodonov, A. V. Laptev, A. Yu. Lukin, N. E. Belikov, M. A. Fomin, O. V. Demina, D. A. Skladnev, S. A. Tyurin, V. I. Shvets | ||
| Vol 13, No 4 (2018) | AMPEROMETRIC DETERMINATION OF PERRHENATE ANION USING A MICROSCOPIC INTERFACES BETWEEN TWO IMMISCIBLE ELECTROLYTE SOLUTIONS | Abstract PDF (Eng) similar documents |
| L. Yu. Martynov, E. V. Lopatukhin, A. A. Astafyev, A. M. Shakhov, V. A. Nadtochenko, N. K. Zaitsev | ||
| "... . The characteristics of perrhenate ions transfer at the water/2-nitrophenyloctyl ether interface were first ..." | ||
| Vol 18, No 4 (2023) | Synthesis and biological activity of 5-acetyl- and 5-hydroxyalkyl1,3-dioxane derivatives | Abstract PDF (Eng) similar documents |
| A. I. Musin, Yu. G. Borisova, Sh. Sh. Dzhumaev, N. S. Khusnutdinova, G. Z. Raskil’dina, R. M. Sultanova, S. S. Zlotskii | ||
| Vol 8, No 5 (2013) | AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION | Abstract similar documents |
| M. S. Dronova, A. N. Bilyachenko, A. D. Kirilin, E. S. Shubina, М. М. Levitsky | ||
| "... Several ab initio (DFT-B3PW91/6-31g(d,p)) calculations of cage-like siloxanes (MeSiO1.5)n (n = 4-12 ..." | ||
| Vol 15, No 3 (2020) | Investigation of surface tension and contact angles for effective polymer binders based on epoxy oligomers and active diluents | Abstract PDF (Eng) similar documents |
| A. D. Bresskaya, D. A. Trofimov, I. D. Simonov-Emel’yanov, S. I. Shalgunov, V. I. Sokolov | ||
| "... at different temperatures. The active diluents were aliphatic compounds based on glycidyl ethers, namely ..." | ||
| Vol 8, No 3 (2013) | Linear relationship between 13C NMR chemical shifts and electronic chemical potential, chemical hardness and electrophilicity index of allylic Pd(II) complexes | Abstract similar documents |
| Е. М. Evstigneeva, I. E. Sokolov, S. . Yagubpur | ||
| "... DFT (approximation PCM- B3LYP [9, 10]). Equilibrium geometry and nuclear shielding constants by ..." | ||
| Vol 6, No 6 (2011) | Dicarba-nido-undecaborates: topological analysis | Abstract similar documents |
| S. P. Knyazev, E. G. Gordeev, A. Yu. Kostyukovitch, A. Yu. Shkulipa | ||
| "... -undecaborates were carried out by the first order Promega method using MP2(full)/6-311++G(2d,p) level of theory ..." | ||
| Vol 12, No 4 (2017) | STRUCTURAL DYNAMICS OF FREE MOLECULES AND CONDENSED STATE OF MATTER. Part II. TRANSIENT STRUCTURES IN CHEMICAL REACTIONS | Abstract PDF (Eng) similar documents |
| A. A. Ischenko, Y. I. Tarasov, L. Schäfer | ||
| "... . The study utilized a B3LYP/6-311+G(d) ab initio quadratic force field, scaled to fit the observed infrared ..." | ||
| Vol 5, No 5 (2010) | Biazeotropy in three-phase mixtures | Abstract similar documents |
| L. A. Serafimov, T. V. Chelyuskina, E. A. Sharonova | ||
| "... Evolution of diagrams of biazeotropic three-phase mixture methyl tert-butyl ether - water at high ..." | ||
| Vol 3, No 5 (2008) | Synthesis and study of cytotoxic and hemolytic activity of cationic glycerolipids alkyl type. Synthesis and study of cytotoxic and hemolytic activity of cationic glycerolipids alkyl type. | Abstract similar documents |
| S. G. Romanova, G. A. Serebrennikova, A. A. Shtil | ||
| "... The synthesis of new cationic ether glycerolipids, non-phosphoros analogues of edelfosine ..." | ||
| Vol 12, No 1 (2017) | SYNTHESIS, PREPARATIVE SEPARATION OF STRUCTURE ISOMERS AND PROPERTIES OF 2-(2-(DIALKYLAMINO)ETHYLAMINO)ETHANOLS OF ARYLALIPHATIC SERIES | Abstract similar documents |
| D. Q. Hoang, E. Ya. Borisova, N. Yu. Borisova, A. V. Krylov, N. A. Danilkin, A. G. Samokhin | ||
| "... was converted into dihydrochlorides by dry HCl in dioxane and diethyl ether. Pure 2-(2-(dialkylamino)ethylamino ..." | ||
| Vol 7, No 5 (2012) | Stationary states in reactive distillation columns | Abstract similar documents |
| M. A. Samborskaya, O. E. Mityanina, K. V. Dyorina | ||
| "... with methyl-tert-butyl ether as an example. Three steady states of the process corresponding to different ..." | ||
| Vol 1, No 4 (2006) | Active derivatives based on D-galactose and D-lactose in synthesis of neoglycoconjugates | Abstract similar documents |
| L. Yu. Guryeva, A. A. Severyanova, Y. L. Sebyakin | ||
| "... ethers of carbohydrates is offered. ..." | ||
| Vol 7, No 6 (2012) | Spectral and quantum-chemical research of antipyrine derivatives of some rare earth elements complex compounds | Abstract similar documents |
| N. S. Rukk, R. S. Shamsiev, V. V. Kravchenko, A. Yu. Skryabina, V. V. Zamalyutin | ||
| "... of the antipyrine carbonyl group. The calculated results (DFT/PBE/L11) are in good agreement with the experimental ..." | ||
| Vol 18, No 2 (2023) | Quantum chemical research of the molecular structure of 3,4-dicyanofuroxan | Abstract PDF (Eng) similar documents |
| I. N. Kolesnikova, N. V. Lobanov, V. N. Lobanov, I. F. Shishkov | ||
| "... diffraction (GED) data. Methods. Quantum chemical calculations were carried out using B3LYP, MP2, and CCSD(T ..." | ||
| Vol 7, No 1 (2012) | Removal of impurities from substances by recrystallization with the use of binary solvents | Abstract similar documents |
| M. V. Raeva, A. L. Serafimov, N. V. Stepanov | ||
| "... разных классов: а) 3.[3.1.1.].0; б) 3.[3.2.1.].1; в) 3.[3.1.1.]2; г) 3.[3.2.1.].3. На рис. 6 в ..." | ||
| Vol 8, No 4 (2013) | THE INFLUENCE OF REACTIVE DILUENT ON REOKINETICS OF HEAT-RESISTANCE BINDERS BASED ON POLYFUNCTIONAL EPOXY RESIN | Abstract similar documents |
| A. Yu. Zarubina, V. S. Kozhevnikov, A. N. Trofimov, T. N. Pavlova, I. D. Simonov-Emelyanov | ||
| "... reactive diluents containing glycidyl ether, and the glass transition temperature and the degradation ..." | ||
| Vol 8, No 3 (2013) | The rheological properties of heat-resistant binders based on a polyfunctional epoxy resin | Abstract similar documents |
| A. Yu. Zarubina, V. S. Kozhevnikov, A. N. Trofimov, T. N. Pavlova, I. D. Simonov-Emelyanov | ||
| "... The influence of a low-viscosity reactive solvent containing glycidyl ether on the rheological ..." | ||
| Vol 4, No 4 (2009) | Specifics of cross-aldol condensation of acetaldehyde with formaldehyde in presence of aminoacids and their derivatives | Abstract similar documents |
| L. V. Dashko, D. V. Dmitriev, V. R. Flid | ||
| "... and their ether- and benzoil-derivatives were studied in pyridine, N, N-dymethylacetamide, water and toluene ..." | ||
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