Іздеу

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

Tikhonov S., Vovna V., Borisenko A.

(Eng)

Том 57, № 6 (2016)

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

Fedorov I., Zhuravlev Y.

(Eng)

Том 60, № 12 (2019)

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

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

(Eng)

Том 60, № 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)

Том 59, № 6 (2018)

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

Nikoofard H., Amin A.

(Eng)

Том 59, № 8 (2018)

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

Terentiev A., Varfolomeeva V.

(Eng)

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

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

(Eng)

Том 58, № 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., Kozlova S.

(Eng)

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

Pankin I., Kravtsova A., Polozhentsev O., Trigub A., Soldatov M., Soldatov A.

(Eng)

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)

Том 60, № 4 (2019)

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

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

(Eng)

Том 59, № 2 (2018)

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

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

(Eng)

Том 59, № 8 (2018)

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

Yildirim S., Büyükmumcu Z., Dogan S., Butcher R.

(Eng)

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

Pankin I., Kravtsova A., Polozhentsev O., Soldatov A.

(Eng)

Том 57, № 4 (2016)

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

Shein I., Kuznetsov M., Enyashin A.

(Eng)

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

Guseva G., Antina E., Ksenofontov A., Nuraneeva E.

(Eng)

Том 60, № 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., Kozlova S.

(Eng)

Том 60, № 2 (2019)

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

Augustine C.

(Eng)

Том 59, № 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)

Том 59, № 8 (2018)

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

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

(Eng)

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

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

(Eng)

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

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

(Eng)

Том 57, № 4 (2016)

Optical charge transfer transitions in supramolecular fullerene and porphyrin compounds

Krasnov P., Kuzubov A., Kholtobina A., Kovaleva E., Kuzubova M.

(Eng)

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

Fedorov I., Zhuravlev Y., Kiseleva E.

(Eng)

Том 60, № 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)

Том 60, № 2 (2019)

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

Abulyaissova L.

(Eng)

Том 59, № 2 (2018)

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

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

(Eng)

Том 59, № 7 (2018)

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

Kravtsova A., Guda L., Polozhentsev O., Pankin I., Soldatov A.

(Eng)

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

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

(Eng)

Том 58, № 3 (2017)

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

Varfolomeeva V., Terentev A.

(Eng)

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

Semushkina G., Mazalov L., Basova T.

(Eng)

Том 60, № 2 (2019)

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

Gainutdinov I., Nemudry A., Zilberberg I.

(Eng)

Том 58, № 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)

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

Komissarov A., Korochentsev V., Vovna V.

(Eng)

Том 58, № 3 (2017)

Quantum mechanical study of carbon nanotubes functionalized with drug gentamicin

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

(Eng)

Том 60, № 1 (2019)

Structure and Properties of Ice Phase States

Shaykomalova E., Zhuravlyov Y.

(Eng)

Том 59, № 1 (2018)

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

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

(Eng)

Том 58, № 8 (2017)

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

Malykhin S., Burylin M.

(Eng)

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

Dotsenko A., Shcheka O., Vovna V.

(Eng)

Том 58, № 2 (2017)

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

Zha G.

(Eng)

Том 60, № 8 (2019)

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

Starikova A., Metelitsa E., Starikov A.

(Eng)

Том 60, № 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., Levchenkov S., Popov L., Tupolova Y., Morozov A., Raspopova E., Lyubchenko S.

(Eng)

Том 59, № 4 (2018)

Deformation of Charged Graphene Membrane

Sedelnikova O., Pershin Y.

(Eng)

Том 59, № 1 (2018)

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

Ma D., Xia Q.

(Eng)

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

Tikhonov S., Lvov I., Vovna V.

(Eng)

Том 58, № 2 (2017)

Theoretical investigation of the molecular structure and spectroscopic properties of oxicams

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

(Eng)