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Vol 60, No 8 (2019)

Quantum Chemical Modeling of Electrochemical Consecutive Reduction of Fe(III) Aqua- and Aqua-Hydroxocomplexes

Nazmutdinov R.R., Zinkicheva T.T., Kolpakov M.E., Dresvyannikov A.F.

(Eng)

Vol 57, No 5 (2016)

Analysis of spin-polarized solutions in the basis set of paired orbitals

Ruzankin S.P., Shubin A.A., Koval’skii V.Y., Zil’berberg I.L.

(Eng)

Vol 58, No 4 (2017)

Density functional theory insight into Eu(III) and Am(III) complexes with two 2,6-dicarboxypyridine diamide-type ligands

Liu Q., Yang L., Hu S., Hu S., Wang D., Zhang H., Luo S., Yang Y., Fang Y.

(Eng)

Vol 60, No 12 (2019)

Structural Features of the Inclusion Compound Based on the trans-[Co(en)₂Cl₂]⁺ Complex and Cucurbit[8]Uril: A DFT Study

Grishaeva T.N., Masliy A.N., Kuznetsov A.M.

(Eng)

Vol 60, No 11 (2019)

The Nature of Halogen Dependence of ¹⁰³Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)₂]⁻ (X1, X2 = Cl, Br, I)

Mirzaeva I.V., Kozlova S.G.

(Eng)

Vol 60, No 2 (2019)

Using Doping to Modify the Properties of SrFeO₃ and SrCoO₃ Oxides: DFT Calculations of the Electronic Structure

Gainutdinov I.I., Nemudry A.P., Zilberberg I.L.

(Eng)

Vol 59, No 2 (2018)

Vibrational Structure of Methacrylates Europium(Iii) and Lanthanum(Iii): Dft and Ir Spectroscopy Study

Kurbatov I.A., Kharchenko V.I., Mirochnik A.G., Petrochenkova N.V., Zhikhareva P.A., Vovna V.I.

(Eng)

Vol 59, No 7 (2018)

Xanes Specroscopic Diagnostics of the 3D Local Atomic Structure of Nanostructured Materials

Kravtsova A.N., Guda L.V., Polozhentsev O.E., Pankin I.A., Soldatov A.V.

(Eng)

Vol 58, No 6 (2017)

Electronic structure of adducts of Ni(II) and Co(II) bis-acetylacetonates with phenanthroline

Komissarov A.A., Korochentsev V.V., Vovna V.I.

(Eng)

Vol 58, No 2 (2017)

Spin-forbidden CO binding to iron–sulfur cluster-free hydrogenase: A density functional study

Zha G.

(Eng)

Vol 60, No 9 (2019)

Experimental and Theoretical Study of the Raman Spectra of Ganoderic Acid T

He H., Yao G., Ma Y., Feng N., Zhou S., Huang Q.

(Eng)

Vol 60, No 1 (2019)

Structure and Properties of Ice Phase States

Shaykomalova E.S., Zhuravlyov Y.N.

(Eng)

Vol 59, No 2 (2018)

Solvent Effect on The Equilibrium and Rate Constant of the Tautomeric Reaction in Nexium, Skelaxin, Aldara and Efavirenz Drugs: A Dft Study

Sargolzaei M., Afshar M., Nikoofard H.

(Eng)

Vol 58, No 8 (2017)

Reaction mechanism of the preferential oxidation of the CO reaction in an H₂ stream over Cu–Ni bimetallic catalysts: A computational study

Liu N., Guo L., Wen C., Cao Z.

(Eng)

Vol 58, No 6 (2017)

Electronic structure and excited states of molecular crystals of antimony and tellurium hexahalogenides

Dotsenko A.A., Shcheka O.L., Vovna V.I.

(Eng)

Vol 58, No 2 (2017)

Theoretical investigation of the molecular structure and spectroscopic properties of oxicams

Pacheco A.G., Salgado-Morán G., Gerli-Candia L., Ramírez-Tagle R., Glossman-Mitnik D., Misra A., de Carvalho Alcântara A.F.

(Eng)

Vol 57, No 1 (2016)

Geometries, stabilities, electronic and magnetic properties of small aluminum cluster anions doped with cobalt: A density functional theory study

Zhang L., Zhang C., Song X., Wang B., Zhang J.

(Eng)

Vol 60, No 1 (2019)

On the Influence of the Nature of Non-Bridging Donor Atoms on the Structure and Magnetic Properties of Binuclear Cu(II) Complexes with Heterocyclic Azomethine Ligands

Shcherbakov I.N., Levchenkov S.I., Popov L.D., Tupolova Y.P., Morozov A.N., Raspopova E.A., Lyubchenko S.N.

(Eng)

Vol 59, No 2 (2018)

Dissociation Constants of Silanol Groups of Silic Acids: Quantum Chemical Estimations

Onizhuk M.O., Panteleimonov A.V., Kholin Y.V., Ivanov V.V.

(Eng)

Vol 58, No 8 (2017)

QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface

Malykhin S.E., Burylin M.Y.

(Eng)

Vol 58, No 6 (2017)

Photoelectron spectra and electronic structure of nitrogen-containing chelate boron complexes

Tikhonov S.A., Lvov I.B., Vovna V.I.

(Eng)

Vol 57, No 1 (2016)

A quantum chemical study of the molecular structure of zinc(II) and boron(II) complexes with monoiodo and dibromo substituted dipyrrines

Guseva G.B., Antina E.V., Ksenofontov A.A., Nuraneeva E.N.

(Eng)

Vol 60, No 8 (2019)

Electronic Structure and Magnetic Properties of o-Benzoquinone Iron Complexes with Tetraazamacrocyclic Ligands

Starikova A.A., Metelitsa E.A., Starikov A.G.

(Eng)

Vol 59, No 6 (2018)

Dft Study of the Structural and Electronic Properties of Conducting Oligo(p-Fluorophenylthiophene)

Nikoofard H., Amin A.H.

(Eng)

Vol 59, No 1 (2018)

The Atomic Structure of Cu(II) Acetate-Bipyridine Under Thermal Decomposition: An X-Ray Spectroscopy Study

Kremennaya M.A., Budnyk A.P., Soldatov M.A., Lastovina T.A., Soldatov A.V.

(Eng)

Vol 58, No 7 (2017)

Theoretical study of interactions between 1-alkyl-3-methyimidazolium tetrafluoroborate and dibenzothiophene: DFT, NBO, and AIM analysis

Niknam M., Vatanparast M., Shekaari H.

(Eng)

Vol 58, No 6 (2017)

Photoelectron spectra and electronic structure of aza-boron-dipyridomethene derivatives

Tikhonov S.A., Vovna V.I., Borisenko A.V.

(Eng)

Vol 57, No 6 (2016)

First-principles study of the pressure effects on the structural and electronic properties of crystalline organic azide C₁₀H₈N₆O₄

Fedorov I.A., Zhuravlev Y.N.

(Eng)

Vol 57, No 4 (2016)

Molecular dynamics simulations of defect formation in thin graphite films using the density functional tight-binding method

Shein I.R., Kuznetsov M.V., Enyashin A.N.

(Eng)

Vol 57, No 1 (2016)

Ab initio study of the pressure effect on the structural and electronic properties of crystalline hydrogen azide

Fedorov I.A., Zhuravlev Y.N., Kiseleva E.A.

(Eng)

Vol 60, No 4 (2019)

Theoretical Study on the Inclusion Interaction of β-Cyclodextrin with Gabapentin and Its Stability

Yang L., Li D., Guo B., Wei D.

(Eng)

Vol 59, No 1 (2018)

A Systematic Search for Structures and Stabilities of Asymmetric Clusters (HfInN₃)_n (n = 1-6)

Ma D.X., Xia Q.Y.

(Eng)

Vol 58, No 6 (2017)

Experimental and theoretical study of the electronic energy structure of phosphorus containing sulfides InPS₄, Tl₃PS₄ and Sn₂P₂S₆

Lavrentiev A.A., Gabrel′yan B.V., Vu V.T., Nikiforov I.Y., Nikiforova V.S., Khizhun O.Y.

(Eng)

Vol 58, No 5 (2017)

Induced currents and an ¹H NMR chemical shifts in transition metal clusters (μ-H)₂Fe₃(μ₃-Q)(CO)₉ (Q = S, Se, Te)

Ryzhikov M.R., Kozlova S.G.

(Eng)

Vol 57, No 7 (2016)

Analysis of the atomic structure of colloidal quantum dots of the CdSe family: X-ray spectral diagnostics and computer modelling

Pankin I.A., Kravtsova A.N., Polozhentsev O.E., Trigub A.L., Soldatov M.A., Soldatov A.V.

(Eng)

Vol 57, No 4 (2016)

Optical charge transfer transitions in supramolecular fullerene and porphyrin compounds

Krasnov P.O., Kuzubov A.A., Kholtobina A.S., Kovaleva E.A., Kuzubova M.V.

(Eng)

Vol 60, No 4 (2019)

Crystal Structure, DFT and Molecular Docking Studies of tris[N-(2-Furylmethyl)-3-Methoxy Salicylidenaminato]Cobalt(III)

Zeyrek C.T., Hayvali Z., Ünver H., Elmali A.

(Eng)

Vol 59, No 8 (2018)

Hydrogen Bond OH...Π_GTCB in Adsorption of Isobutanol, Tert-Butanol, and Tert-Amyl Alcohol on Graphitized Thermal Carbon Black

Terentiev A.V., Varfolomeeva V.V.

(Eng)

Vol 57, No 7 (2016)

Modelling of substitutional defects in the structure of Ti-bearing hibonite

Pankin I.A., Kravtsova A.N., Polozhentsev O.E., Soldatov A.V.

(Eng)

Vol 60, No 12 (2019)

Electronic Structure of Eu(III) Adducts with OP(C₆H₅)₃ and OP[NMe₂]₃

Shurygin A.V., Vovna V.I., Korochentsev V.V., Mirochnik A.G., Sergienko V.I.

(Eng)

Vol 60, No 2 (2019)

Unravelling the Competence of Leucocyanidin in Free Radical Scavenging: A Theoretical Approach Based on Electronic Structure Calculations

Augustine C.

(Eng)

Vol 59, No 4 (2018)

Deformation of Charged Graphene Membrane

Sedelnikova O.V., Pershin Y.V.

(Eng)

Vol 59, No 8 (2018)

Redetermination and Density Functional Studies of N,N′-(Disulfanediyldibenzene-2,1-Diyl) Dipyridine-2-Carboxamide

Yildirim S.Ö., Büyükmumcu Z., Dogan S.D., Butcher R.J.

(Eng)

Vol 58, No 6 (2017)

Electronic structure of adducts of Nd(III) carboxylate complexes determined by DFT and XPS methods

Korochentsev V.V., Elovskii A.V., Vovna V.I., Os’mushko I.S., Mirochnik A.G., Kalinovskaya I.V.

(Eng)

Vol 58, No 3 (2017)

Weak hydrogen bonds in adsorption of nonrigid molecules on graphitized thermal carbon black

Varfolomeeva V.V., Terentev A.V.

(Eng)

Vol 57, No 7 (2016)

Theoretical and experimental study of mononuclear Cu(II) acetate-bipyridine complex

Kremennaya M.A., Soldatov M.A., Budnyk A.P., Lastovina T.A., Soldatov A.V.

(Eng)

Vol 60, No 2 (2019)

DFT-Based Molecular Conformational Analysis of a Diarylethylene Cyano-Derivative

Abulyaissova L.K.

(Eng)

Vol 59, No 4 (2018)

Optical Properties of CdS Quantum Dots on Graphene

Sedelnikova O.V., Ewels C.P., Bulusheva L.G., Okotrub A.V.

(Eng)

Vol 59, No 8 (2018)

Dft Study on the Co Catalytic Oxidation Reaction on Ptcu-Embedded Graphene

Tong Y.C., Wang Q.Y., Li Z., Yu L.B.

(Eng)

Vol 58, No 6 (2017)

Electronic structure of adducts of Eu(III) TRIS-β—diketonates with phenanthroline: photoelectron and theoretical studies

Shurygin A.V., Korochentsev V.V., Cherednichenko A.I., Vovna V.I.

(Eng)

Vol 58, No 3 (2017)

Quantum mechanical study of carbon nanotubes functionalized with drug gentamicin

Mansoorinasab A., Morsali A., Heravi M.M., Beyramabadi S.A.

(Eng)

Vol 57, No 7 (2016)

Experimental and theoretical study of X-ray K edges absorption spectra of carbon and nitrogen in the phthalocyanine H₂Pc molecule

Semushkina G.I., Mazalov L.N., Basova T.V.

(Eng)

Vol 57, No 1 (2016)

Density functional efficiency in the calculations of vibrational frequencies and molecular structures of β-diketones

Azizi-Toupkanloo H., Tayyari S.F.

(Eng)

1 - 53 of 53 Items

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