Order results by:
| Issue | Title | |
| 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 8, No 5 (2013) | ESTIMATION OF PROTONATION ABILITY OF SOME ORGANIC BASES BY THEIR STRUCTURAL FORMULAE | Abstract similar documents |
| R. A. Osipov, N. S. Rukk, M. I. Skvortsova, V. V. Zamalyutin, A. Yu. Skryabina | ||
| "... lgKa (Ka – acidity constant) of a number of organic compounds. Different training and test sets ..." | ||
| 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 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 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 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 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 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 15, No 3 (2020) | Aluminum oxide carrier for a catalyst for low-temperature isomerization of hydrocarbons | Abstract PDF (Eng) similar documents |
| N. Tagandurdyyeva, N. V. Maltseva, T. A. Vishnevskaya, V. N. Narayev, A. Yu. Postnov | ||
| "... acidity [2]. 60 Tonkie Khimicheskie Tekhnologii = Fine Chemical Technologies. 2020;15(3):58-69 ..." | ||
| 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 12, No 1 (2017) | ABOUT THERMAL STABILITY OF BISMUTH(III) IODINE ETIOPORPHYRIN II COMPLEX | Abstract similar documents |
| D. V. Golubev, V. D. Rumyantseva, V. V. Fomichev | ||
| "... of FT-IR spectra obtained at room temperature and at 145°С is reported. Priroda15 DFT package was used ..." | ||
| Vol 1, No 6 (2006) | Physical – chemical basic extraction of palladium from solutions HCl by hydroxyoxime and mixture of hydroxyoximes | Abstract similar documents |
| E. V. Volchkova, T. M. Buslaeva | ||
| "... , with high yield in wide diaposons of acidity has been suggested ..." | ||
| 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 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 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 6 (2013) | The influence of zeolite type in composite cobalt catalyst on the Fischer–Tropsch synthesis product composition | Abstract similar documents |
| E. V. Kriventceva, K. O. Gryaznov, E. Yu. Khat’kova, L. V. Sineva, V. Z. Mordkovich | ||
| "... of alkali metal cation and total acidity, on the composition of Fischer-Tropsch product has been shown ..." | ||
| 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 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 11, No 2 (2016) | THE FORMATION OF COPPER(II) COMPLEXES WITH WATER SOLUBLE N-(FURAN-2-YLMETHYLIDENE)HYDROXYLAMINE | Abstract PDF (Eng) similar documents |
| E. V. Volchkova, T. M. Buslaeva, I. E. Safronova | ||
| "... -furfuraldoxime and that it depends on the acidity of the solution. In weak acid solutions (0.01-0.1 M HCl ..." | ||
| Vol 14, No 2 (2019) | Determination of Copper(II) Ions by Diffuse Reflectance Spectroscopy Method | Abstract similar documents |
| I. I. Kuzmin, T. Kh. Chyong, Ya. I. Simakina, A. V. Mikhailova, Yu. I. Fabelinsky | ||
| "... . The dependences of analytical signal on the acidity of the solution, the time of keeping the complex ..." | ||
| 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 15, No 4 (2020) | Solvent extraction of europium(III) from technogenic solutions with the use of surfactants | Abstract PDF (Eng) similar documents |
| N. V. Dzhevaga, O. L. Lobacheva | ||
| "... was maximal in the pH range from 2.0 to 7.5, which reflects a weak dependence on the acidity of the aqueous ..." | ||
| Vol 6, No 2 (2011) | Influence of physicochemical properties of the gram-negative bacteria cell surface on the resistance to streptomycin | Abstract similar documents |
| A. B. Pshenichnikova, E. S. Gavrilova, V. I. Shvets | ||
| "... № 3.1.1/9247). ЛИТЕРАТУРА: 1. Kruger A. Biologisch-naturheilkundliche Behandlung von ..." | ||
| Vol 20, No 4 (2025) | Interaction of poly(diallyldimethylammonium chloride) with inorganic acids | Abstract PDF (Eng) similar documents |
| Yaroslava N. Golubeva, Alexander V. Krylov, Tatyana A. Chebotareva | ||
| "... with anions of inorganic acids, as well as to assess the effect of the acidity, basicity, and nature of НnXm ..." | ||
| Vol 13, No 2 (2018) | COMPOUNDS OF BISMUTH AND ITS PORPHYRINE COMPLEXES: APPLICATION, STRUCTURE AND PROPERTIES | Abstract similar documents |
| A. S. Gorshkova, V. D. Rumyantseva, A. F. Mironov | ||
| "... DFT с использованием функционала PBE в базисе L1 в полноэлектронном скалярно-релятивистском при ..." | ||
| Vol 14, No 6 (2019) | Phase equilibria in 4-pentyloxybenzoic acid - long-chain n-alkane systems | Abstract PDF (Eng) similar documents |
| V. O. Seregin, S. M. Pestov, R. M. Zubairov | ||
| "... – A DFT approach. Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2014;123:511-523 ..." | ||
| Vol 15, No 4 (2020) | Shifts in the pKa value of acid–base indicators caused by immobilization on solid substrates via water-soluble polycationic polymers: a case study of Congo Red | Abstract PDF (Eng) similar documents |
| A. O. Naumova, P. V. Melnikov, E. V. Dolganova, N. A. Yashtulov, N. K. Zaitsev | ||
| "... of the immobilized indicator during analysis and enable researchers to measure acidity and media composition ..." | ||
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