Order results by:
| Issue | Title | |
| 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 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 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) | 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 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 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 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 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 2, No 4 (2007) | Theoretical research of selective splitting of closo-dicarba-dodecaboranes(12) under action of ammonia | Abstract similar documents |
| S. P. Knyazev, E. G. Gordeyev, E. A. Chernyshev | ||
| "... Reaction of splitting of carboranes (12) under action of ammonia were investigated by the B3PW91/6 ..." | ||
| Vol 6, No 5 (2011) | Rearrangements of dicarba-nido-undecaborates | Abstract similar documents |
| S. P. Knyazev, A. Yu. Kostiykovitch | ||
| "... перегруппировок дикарба-нидо-ундекабо- ратов в приближениях B3LYP/6-31G**, M062X/6- 311+G**, PCM/B3LYP/6-311+G ..." | ||
| 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 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 11, No 3 (2016) | Isolation of some high-boiling or ganometallic compounds by preparative gas chromatography | Abstract PDF (Eng) similar documents |
| G. N. Turkeltaub, E. A. Chernyshev | ||
| "... .45 24 0.08 10 Hexyl-o-carborane 0.50 1.16 0.64 0.95 15 0.96 R – CH2CF2CF2H v Figure 1 ..." | ||
| Vol 3, No 4 (2008) | Synthesis of boronated derivatives of 5,10,15,20-tetrakis-(p-methoxyphenyl)porphyrin | Abstract similar documents |
| V. N. Luzgina, V. A. Ol’shevskaya, A. V. Makarenkov, A. F. Mironov, V. N. Kalinin | ||
| "... выбор конкретного метода конденсации при создании карборан-порфи- риновых коньюгатов определяется не ..." | ||
| 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 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 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 11, No 2 (2016) | HOMOATOMIC POLYHEDRAL EXTENSION IN NONAHYDRO-closo-NONABORATE ANION [B9H9]2- | Abstract PDF (Eng) similar documents |
| A. Yu. Bykov, N. A. Selivanov, A. P. Zhdanov, K. Yu. Zhizhin, N. T. Kuznetsov | ||
| "... and carboranes. // Science. 1966. Vol. 153, № 3734. P. 373–378. 7. Руководство по неорганическому синтезу ..." | ||
| 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 2, No 1 (2008) | Organoelement compounds development at the turn of the century | Abstract similar documents |
| N. G. Komalenkova, G. N. Yakovleva | ||
| "... совместно С. П. Кня- зевым и З. В. Беляковой было проведено компьютерное моделирование (Gaussian 98, B3LYP ..." | ||
| 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 | ||
| "... комплексах 1 (B3LYP/Gen). Комплекс Pd-C(1) Pd-C(2) Pd-C(3) C(1)-C(2) C(2)-C(3) Pd-Оцис* Pd-Отранс** 1g 2 ..." | ||
| Vol 9, No 6 (2014) | Liposomal systems for the delivery of biologically active compounds in the treatment of the certain diseases | Abstract similar documents |
| N. H. Quang, V. V. Chupin, D. I. Prokhorov, K. A. Zhdanova, V. I. Shvets | ||
| "... . Структура даунорубицина. Конъюгат холестерина и карборана – холестерин (1,12)-дикарба-клозо ..." | ||
| Vol 16, No 6 (2021) | Ion mobility spectrometry of N-methylimidazole and possibilities of its determination | Abstract PDF (Eng) similar documents |
| D. A. Aleksandrova, T. B. Melamed, E. P. Baberkina, A. A. Fenin, E. S. Osinova, А. E. Kovalenko, R. V. Yakushin, Yu. R. Shaltaeva, V. V. Belyakov, D. I. Zykova | ||
| "... . The enthalpies of the reactions of monomer and dimer ions were calculated in the ORCA 4.1.1 software by the B3LYP ..." | ||
| Vol 11, No 3 (2016) | The multivariate calculation of material balances of flowsheets for separating ternary mixtures of different physical-chemical nature | Abstract PDF (Eng) similar documents |
| A. V. Frolkova, M. A. Ablizin, M. A. Mayevskiy, A. K. Frolkova | ||
| "... of azeotropes (classes 3.1.0, 3.1.1, 3.2.1 and 3.3.1). For all the systems flowsheets containing three ..." | ||
| 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 19, No 5 (2024) | Analysis of the ion mobility spectra of chloroacetophenone, tris(2-chloroethyl)amine, and methanethiol | Abstract PDF (Eng) similar documents |
| D. A. Aleksandrova, T. B. Melamed, E. P. Baberkina, E. S. Osinova, L. A. Luzenina, A. A. Kaplin, R. V. Yakushin, A. E. Kovalenko, G. V. Tsaplin, Yu. B. Sinkevich, A. A. Fenin, J. R. Shaltaeva, V. V. Belyakov, A. O. Shablya, A. G. Sazonov | ||
| "... .1.1 software by means of the B3LYP density functional method with the 6-31G(d,p) basis set. Results. The ion ..." | ||
| 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 | ||
| "... ) calculated for single most stable conformer in PCM-B3LYP/LANL2DZ(Pd)+6-31+G*(H,C,O,Cl) approximation, are ..." | ||
| Vol 6, No 5 (2011) | Theoretical study of elementary reactions with participation of molecular hydrogen and light alkanes | Abstract similar documents |
| O. P. Charkin, N. M. Klimenko | ||
| "... (приближение Бекке-Ли-Янга-Парра, B3LYP [32, 33]. Оптимизация геометрии и расчеты частот нормальных колебаний ..." | ||
| 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 | ||
| "... - 308.6 (0.00152), 310.5 (0). 311.1 (0.0335), 342.6 (0), 350,2 (0.1720), 354.2 (0.0285), 377.2 (0 ..." | ||
| Vol 2, No 5 (2007) | Fermi contact couplings in fluoroalkylsubstituted -radicals. Relay charge effect of luмо and homo and its quantum chemical modeling by means of indo calculations | Abstract similar documents |
| D. M. Smekalkin, B. K. Novosadov, E. A. Polenov | ||
| "... триаде АР–НР– КР с помощью расчётов МО ЛКАО НХФ ССП по методу Рутаана и расчётов UB3LYP (6-31G) [13 ..." | ||
| Vol 5, No 2 (2010) | N,N`-Bis(trimethylsilyl)carbodiimide – structure characteristics and reactivites | Abstract similar documents |
| M. G. Shamina, A. V. Gavrilova, O. A. Litova, A. D. Kirilin, V. D. Sheludyakov | ||
| "... поправок осущест- влен по теории функционала плотности с ис- пользованием функционала B3LYP. Все моле ..." | ||
| Vol 7, No 6 (2012) | Methods of synthesis of metallaboranes with polyhedral cage [MB9H9], M=Ni, Pd | Abstract similar documents |
| A. Yu. Bykov, N. A. Selivanov, N. A. Votinova, N. B. Generalova, K. Yu. Zhizhin, N. T. Kuznetsov | ||
| "... molecular structure of the first closo-hydrido complexes of osmium with carborane ligands: closo-3,3-(PPh ..." | ||
| Vol 2, No 1 (2008) | Investigation of russian organosilicon stationary phases for gas-liquid chromatography | Abstract similar documents |
| G. N. Turkeltaub, E. A. Chernyshev | ||
| "... 150 ч. Потери карборан- силоксановой фазы за 150 ч испытания при П «Вестник МИТХТ», 2008, т. 3 ..." | ||
| Vol 14, No 1 (2019) | THE METHOD FOR OBTAINING A DERIVATIVE CLOSO-DECABORATE ANION WITH PENDANTE DTPA-GROUP | Abstract similar documents |
| E. Yu. Matveev, S. S. Akimov, A. S. Kubasov, V. M. Retivov, K. Yu. Zhizhin, N. T. Kuznetsov | ||
| "... ., Fujiwara M., Yamamoto Y. The synthesis of a carborane gadolinium– DTPA complex for boron neutron capture ..." | ||
| Vol 15, No 5 (2020) | Synthesis and reactions of alkenyl-gem-dichlorocyclopropanes obtained from piperylene | Abstract PDF (Eng) similar documents |
| A. I. Musin, Yu. G. Borisova, G. Z. Raskil’dina, R. U. Rabaev, R. R. Daminev, S. S. Zlotskii | ||
| "... , and dichlorogermylene with carboranes(12). A theoretical study. Russ. J. Gen. Chem. 2014;84(7):1330-1338. https://doi ..." | ||
| 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 | ||
| "... связи Si–C в металлоорганосилоксанах методом DFT (B3LYP/DZ), описанное в работе [10 ..." | ||
| Vol 2, No 5 (2007) | Investigation of synthesis of cytosine-containing monomer for negatively charged peptide nucleic acids. | Abstract similar documents |
| A. V. Baranov, N. S. Tsvid, V. I. Lukyanchenko, D. I. Prokhorov, Yu. G. Kirillova, V. I. Shvets | ||
| "... гибридного ab initio DFT-метода B3LYP с базисом 3-21G, химические сдвиги были получены GIAO- модулем этой ..." | ||
| Vol 14, No 3 (2019) | Spherical Amorphous Nanoparticles from Birch Bark Triterpenoids: Study of the Conditions for the Formation | Abstract similar documents |
| A. N. Bastrich, A. E. Stepanov, N. N. Lonina, V. I. Popenko, A. P. Kaplun | ||
| "... . 3, 4). 1по Малликену, расчет методом DFT-B3LYP. Рис. 3. Гистограмма распределения наносфер ..." | ||
| Vol 4, No 2 (2009) | Tangential azeotropy in binary constituents of ternary azeotropic mixtures. | Abstract similar documents |
| L. A. Serafimov, V. M. Raeva, L. I. Chernykh | ||
| "... бинарных азеот- ропов. Бинарный положительный азеотроп (седло C2 в системах 3.1.1-1а и 3.1.1-1б) может ..." | ||
| Vol 8, No 4 (2013) | GRANULATION OF POWDER MATERIALS WHEN USING «FATTENING» TECHNOLOGY | Abstract similar documents |
| R. V. Morozov, Yu. A. Taran, A. L. Taran | ||
| "... решения задачи с шагом по времени Δτ1: ,23 4)( ;)( 1 311 11 зл з ..." | ||
| Vol 15, No 6 (2020) | Alcoxotechnology for obtaining heat-resistant materials based on rhenium and ruthenium | Abstract PDF (Eng) similar documents |
| E. S. Kulikova, O. V. Chernyshova, L. A. Nosikova, R. D. Svetogorov, D. V. Drobot, I. A. Mikheev | ||
| "... : A Publication of the Minerals, Met. & Mat. Soc.; 2000. P. 305-311. https://doi.org/10.7449/2000/Superalloys ..." | ||
| Vol 9, No 5 (2014) | Correlation of chemical structures of thiazole accelerators with rheokinetic properties of elastomeric compounds | Abstract similar documents |
| Yu. А. Glebova, А. V. Krylov, V. V. Egorova, V. А. Scherschnev, S. V. Reznichenko, Yu. I. Lyakin | ||
| "... исходных реагентов проводился методом DFT (B3LYP), с базисом 6-31G*. Оптимизация геометрии выпол- нена ..." | ||
| Vol 8, No 1 (2013) | Specific features of the principle of the time-temperature superposition in low density polyethylene filled with shungite | Abstract similar documents |
| N. N. Komova, E. E. Potapov, E. E. Gruskov, G. E. Zaikov | ||
| "... также их перегруппировок, что и влечёт за собой изменение коэффициента механических потерь на ..." | ||
| Vol 15, No 6 (2020) | Amino acid derivatives of natural chlorins as a platform for the creation of targeted photosensitizers in oncology | Abstract PDF (Eng) similar documents |
| A. F. Mironov, P. V. Ostroverkhov, S. I. Tikhonov, V. A. Pogorilyy, N. S. Kirin, O. O. Chudakova, A. A. Tsygankov, M. A. Grin | ||
| 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 | ||
| "... .0 – 52.01 2.31 B3LYP/6-31G* Ia (CH) 177.7 – 0.0 3.31 Ib (NH) −149.5 63.0 32.76 5.03 Ic (OH) −140 ..." | ||
| 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 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 | ||
| "... функционалом B3LYP/6-31G(d) [21, 22]. Для ускорения расчетов все гексилокси-заместители были сокращены до ..." | ||
| Vol 11, No 5 (2016) | CATALYSTS FOR ANODE OXIDATION OF FORMIC ACID ON CARBON NANOTUBES "TAUNIT" | Abstract PDF (Eng) similar documents |
| N. A. Yashtulov, M. V. Lebedeva, S. M. Pestov | ||
| "... . The diffraction peaks at 2θ = 40.1°, 48.2°, 67.9° and 81.2° are attributed to Pt-Pd (111), (200), (220) and (311 ..." | ||
| Vol 8, No 5 (2013) | INVESTIGATION OF Ge SUBSTRATES FOR MCT GROWN BY MOLECULAR-BEAM EPITAXY | Abstract similar documents |
| A. L. Sizov, I. D. Burlakov, N. I. Yakovleva, E. D. Korotaev, A. E. Mirofyanchenko | ||
| "... диа- пазоне сканирования ± 0.1° от брегговского положения для отражения (311) с шагом ска- нирования ..." | ||
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