Pesquisa

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

Tikhonov S., Lvov I., Vovna V.

(Eng)

Volume 58, Nº 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)

Volume 57, Nº 8 (2016)

Quantum-chemical study of quasi-one-dimensional vanadium and niobium sulfides with Peierls distortion

Kozlova M., Enyashin A., Fedorov V.

(Eng)

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

Azizi-Toupkanloo H., Tayyari S.

(Eng)

Volume 59, Nº 4 (2018)

Optical Properties of CdS Quantum Dots on Graphene

Sedelnikova O., Ewels C., Bulusheva L., Okotrub A.

(Eng)

Volume 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)

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

Tikhonov S., Vovna V., Borisenko A.

(Eng)

Volume 57, Nº 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)

A theoretical investigation on the N–N bond cleavage in Ta(IV) hydrazidium and Ta(V) hydrazido complexes

Lu N., Wang H.

(Eng)

Volume 60, Nº 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)

Volume 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)

Volume 59, Nº 6 (2018)

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

Nikoofard H., Amin A.

(Eng)

Volume 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., 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)

Volume 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., 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)

Volume 60, Nº 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)

Volume 59, Nº 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)

Volume 59, Nº 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)

Volume 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)

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

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

(Eng)

Volume 57, Nº 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)

Volume 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., Kozlova S.

(Eng)

Volume 60, Nº 2 (2019)

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

Augustine C.

(Eng)

Volume 59, Nº 6 (2018)

First Principles Investigations of the Crystal Structure, Electron Spectra, and Chemical Bonding in the Low-Temperature Phase of Lithium Imide

Kravchenko N., Zhdanov V., Kaizer E., Poplavnoi A.

(Eng)

Volume 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)

Volume 59, Nº 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)

Volume 57, Nº 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)

Volume 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)

Volume 60, Nº 2 (2019)

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

Abulyaissova L.

(Eng)

Volume 59, Nº 2 (2018)

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

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

(Eng)

Volume 59, Nº 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)

Volume 58, Nº 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)

Volume 60, Nº 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)

Volume 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)

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

Komissarov A., Korochentsev V., Vovna V.

(Eng)

Volume 58, Nº 3 (2017)

Quantum mechanical study of carbon nanotubes functionalized with drug gentamicin

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

(Eng)

Volume 57, Nº 8 (2016)

Density functional theory studies of conformational stabilities and rotational barriers of 2- and 3-thiophenecarboxaldehydes

Umar Y., Tijani J., Abdalla S.

(Eng)

Volume 57, Nº 2 (2016)

Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects

Artyushenko P., Tomilin F., Kuzubov A., Ovchinnikov S., Tsikalova P., Ovchinnikova T., Soukhovolsky V.

(Eng)

Volume 60, Nº 8 (2019)

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

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

(Eng)

Volume 60, Nº 1 (2019)

Structure and Properties of Ice Phase States

Shaykomalova E., Zhuravlyov Y.

(Eng)

Volume 59, Nº 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)

Volume 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., Burylin M.

(Eng)