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Vol 60, No 6 (2019)

Experimental and Theoretical Studies on Molecular Structures, Nanostructural Features, and Photophysical Properties of 5-Amino-1-Alkylimidazole-4-Carboxamide Compounds

Das A.

(Eng)

Vol 60, No 3 (2019)

Computing of ⁹³Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

Saouli I., Landron S., Peric B., Boutarfaia A., Kouvatas C., Le Pollès L., Cuny J., Gautier R.

(Eng)

Vol 59, No 6 (2018)

A Dft Investigation of the Interaction of B- And Al-Doped C₆₀ Fullerenes with Cyclopropylpipezarine

Bilge M.

(Eng)

Vol 59, No 4 (2018)

Experimental and Computational IR Spectroscopic Studies on the Transmission of Substituent Effects on N–H, C=N, B–N, and B–O Bond Stretching Frequencies in 3,5-Disubstituted-1,2,4,5-Oxadiazaboroles

Pir M., Agirbas H.

(Eng)

Vol 59, No 1 (2018)

Molecular Modeling, Spectroscopic Investigations, and Computational Studies of DMSO solvated 7′-amino-1′,3′-dimethyl-2,2′,4′-trioxo-1′,2′,3′,4′,4a′,8a′-tetrahydrospiro[indoline-3,5′-pyrano[2,3-d]pyrimidine]-6′-carbonitrile

Sharma S., Brahmachari G., Kumar A., Misra N., Kant R., Gupta V.K.

(Eng)

Vol 59, No 8 (2018)

A Theoretical Investigation on the Regioselectivity of the Diels–Alder Cycloaddition of 9-(Methoxymethyl) Anthracene And Citraconic Anhydride

Bazian A., Beyramabadi S.A., Davoodnia A., Bozorgmehr M.R., Pordel M.

(Eng)

Vol 58, No 7 (2017)

Composition and structure of hydrates of CH₃COOH molecules and CH₃CO₂⁻ anions in aqueous solutions

Tarakanova E.G., Yukhnevich G.V.

(Eng)

Vol 58, No 4 (2017)

Effect of protonation on the structure of 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8] dodecane (TATD) adamanzane: Crystal structure and DFT analysis of 3,6,8-triaza-1-azoniatricyclo[4.4.1.1^3,8]dodecane 4-nitrophenolate 4-nitrophenol

Uribe J.M., Ríos-Motta J., Bolte M., Rivera A.

(Eng)

Vol 58, No 2 (2017)

Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy

Gamov G.A., Aleksandriiskii V.V., Sharnin V.A.

(Eng)

Vol 57, No 5 (2016)

Experimental and theoretical characterization of Fe₂Cr trinuclear-oxo-centered complex with a CF₂ClCOO^– bridge

Morsali A., Beyramabadi S.A., Chegini H., Bozorgi N., Moghadam-Elahabad A.

(Eng)

Vol 60, No 12 (2019)

Synthesis, Crystal Structure, and DFT Study of a New Compound 6-(2-Fluorophenyl)-N-(p-Tolyl)Imidazo[1,2-A]Pyridine-2-Carboxamide

Qin Y., Long D., Zhu X., Zhou Z., Chai H., Zhao C.

(Eng)

Vol 60, No 6 (2019)

An X-ray Spectral Study of the Electronic Structure of Non-Innocent Mono- and Binuclear Platinum Complexes with N-Phenyl-o-Benzosemiquinonediimine

Ivanova T.M., Sidorov A.A., Mazalov L.N., Fedorenko A.D., Kiskin M.A., Savilov S.V., Lunin V.V., Novotortsev V.M., Eremenko I.L., Kalinkin A.V., Fedoseeva Y.V., Okotrub A.V.

(Eng)

Vol 60, No 2 (2019)

Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties

Zeyrek C.T., Ünver H., Temiz-Arpaci O., Boyacioglu B., Elmali A.

(Eng)

Vol 59, No 5 (2018)

Tautomerization Reaction, Experimental and Theoretical Characterizations of the N,N′-Dipyridoxyl(4-Methyl-1,2-Phenylenediamine) Schiff Base and its Cu(II) Complex

Yavari M., Beyramabadi S.A., Morsali A., Bozorgmehr M.R.

(Eng)

Vol 59, No 4 (2018)

Structures and Spectral Study of Two Binuclear Cd(II) Complexes Based on 4-Nitro-1,2-Benzenedicarboxylic Acid

Huang Y., Wang J., Zheng Y., Zhu H., Zhu X.

(Eng)

Vol 59, No 1 (2018)

Theoretical and Experimental Investigation of the 2-Hydroxyquinoxaline Structure: Study of the Tautomerization Equilibrium System and Analysis of the Electronic Properties

Makhloufi A., Ghemit R., Baitiche M., Merbah M.

(Eng)

Vol 59, No 8 (2018)

A Quantum Chemical Simulation of the Interaction Between Leucine and the Dimer of Sodium Dodecyl Sulphate

Giricheva N.I., Kurbatova M.S., Tyunina E.Y., Barannikov V.P.

(Eng)

Vol 58, No 7 (2017)

Experimental and theoretical studies of diethyl 2-(ter-butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate using DFT calculations

Yahyaei S., Vessally E., Hashemi M.

(Eng)

Vol 58, No 4 (2017)

DFT/TDDFT investigation on the electronic structures and spectral characteristics of C₅H₃XOS (X = H, F, Cl or Br)

Güneş E., Parlak C., Şenyel M.

(Eng)

Vol 58, No 2 (2017)

Tautomerism of the antiepileptic drug Felbamate: A DFT study

Khaleghi-Rad A., Beyramabadi S.A., Morsali A., Ebrahimi M., Khorzandi-Chenarboo M.

(Eng)

Vol 57, No 5 (2016)

Complexes of α-, β-, and γ-cyclodextrins with nitrophenols: A theoretical study of the structure and energy

Kiselev S.S., Borisov Y.A.

(Eng)

Vol 60, No 11 (2019)

Re- and Cs-Copromoted Silver Catalysts for Ethylene Epoxidation: A Theoretical Study

Salaev M.A., Salaeva A.A., Poleschuk O.K., Vodyankina O.V.

(Eng)

Vol 60, No 6 (2019)

Phototautomerism of Isocytosine in a Water Medium: Theoretical and Experimental Study

Dimitrov B.H., Bakalska R.I., Delchev V.B.

(Eng)

Vol 60, No 2 (2019)

Synthesis, Characterization, and DFT Calculations of New Fluorescent Cu(II) Complexes of Heterocyclic Ligands

Allameh S., Rastegarnia S., Pordel M.

(Eng)

Vol 59, No 5 (2018)

Vibrational Spectra, NBO and NLO Analyses, and A Molecular Docking Study of 3a,8a-Dihydroxy-2-Thioxo-1,3,3a,8a-Tetrahydroindeno[1,2-d]Imidazol-8(2H)-One Using DFT

Mehdi S.H., Singh P.K., Kumar A., Misra N., Hasan T., Ghalib R.M.

(Eng)

Vol 59, No 3 (2018)

Theoretical Study of Tautomerization in 1,5-Dimethyl-6-Thioxo-1,3,5-Triazinane-2,4-Dione

Shajari N., Ghiasi R.

(Eng)

Vol 59, No 1 (2018)

A Quantum Chemical Study of the Acidity of Acetylene and 1,2-Dihydrobuckminsterfullerene Derivatives

Makarova M.V., Semenov S.G., Kostikov R.R.

(Eng)

Vol 59, No 7 (2018)

Structural Deformations During Cycling of the Conversion Cathode Nanocomposite Based on FeF₃

Shapovalov V.V., Guda A.A., Pankin I.A., Pohl A., Soldatov A.V.

(Eng)

Vol 58, No 7 (2017)

Molecular structures, hirshfeld surface analysis, and spectroscopic properties of 6,8-dimethyl-3-(4-chlorophenyl)-7-oxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-one and 6,8-dimethyl-3-(4-chlorophenyl)-7-thioxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-one

Poursattar Marjani A., Taghartapeh M.R., Soltani A.R., Khalafy J., Kanani Y.

(Eng)

Vol 58, No 4 (2017)

A DFT study on the structural and electronic properties of small toxic gases on B- and Al- doped C₂₀ fullerene

Molani F., Askari M.

(Eng)

Vol 58, No 1 (2017)

Solvent effects on the NH stretching of 1-(4-pyridyl)piperazine

Parlak C.

(Eng)

Vol 57, No 2 (2016)

High-field solid-state ³⁵Cl NMR in selenium(IV) and tellurium(IV) hexachlorides

Terskikh V.V., Pawsey S., Ripmeester J.A.

(Eng)

Vol 60, No 8 (2019)

Synthesis, Crystal Structure, and DFT Study of 4-(3,5-Dimethylisoxazol-4-yl)Benzene-1,2-Diol

Long D., Qin Y., Wu Q., Zou X., Zhou Z.

(Eng)

Vol 60, No 6 (2019)

Synthesis, Characterization, Crystal Structure, and DFT Study of 4-Bromo-2-(4,6-Dichloro-Phenylimino)-Phenol

Soltani A., Mashkoor R., Khalaji A.D., Raz S.G., Ghoran S.H., Dusek M., Fejfarova K., Kanani Y.

(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 5 (2018)

Excited States of Weak Interacting Complexes of Formaldehyde and Alkali Metal Ions

Shuai Z., Li A.Y.

(Eng)

Vol 59, No 3 (2018)

Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph₃PNNC): DFT Calculations

Ramazani A., Sheikhi M., Hanifehpour Y., Asiabi P.A., Joo S.W.

(Eng)

Vol 59, No 1 (2018)

Crystallographic and Computational Studies on N-Furfuryl-N-(3-Hydroxybenzyl)amine and N-Furfuryl-N-(4-Hydroxybenzyl)amine

Sathiyaraj E., Thirumaran S., Ciattini S.

(Eng)

Vol 59, No 7 (2018)

Tautomerism in the Sulfonamide Moiety: Synthesis, Experimental and Theoretical Characterizations

Ettehadi Z., Davoodnia A., Khashi M., Ali Beyramabadi S.

(Eng)

Vol 58, No 7 (2017)

Probing the electronic structure and aromaticity in W₃F₃^+/−, W₃F₃X (X = Li, Na, K), AND W₃F₃Y⁺ (Y = Be, Mg, Ca) clusters

Jin Q., Jin B., Jin F.K.

(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 6 (2016)

Crystal structure determination, and DFT Calculations of dichlorobis-(dimethylsulfoxide-O)copper(II)

Chebbi H., Chebbi M., Guesmi A., Arfaoui Y.

(Eng)

Vol 60, No 8 (2019)

Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis

Serdaroğlu G., Uludağ N.

(Eng)

Vol 60, No 6 (2019)

Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N₂)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex

Massoud R.A., Makhyoun M.A.

(Eng)

Vol 60, No 1 (2019)

Palladium(II) Complexes Based on N,S-Donor Ligands: Synthesis and Molecular Structures

Khan S.A., Khan E., Noor A., Schwarz S.

(Eng)

Vol 59, No 5 (2018)

Aromaticity of Bare Iridium Trimers and Ir₃M^0/+ and \(\rm{Ir}_3M_2^{+/3+}\) (M = Li, Na, K, and Be, Ca) Bimetallic Clusters

Jin Q., Jin B., Zhang Z., He X.

(Eng)

Vol 59, No 3 (2018)

A Quantum Chemical Study of C₆₀Cl₃₀, C₆₀(OH)₃₀ Molecules and Fe@C₆₀(OH)₃₀ Endocomplex

Semenov S.G., Bedrina M.E., Titov A.V.

(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 59, No 6 (2018)

Modification of the Optical and Electronic Properties of TiO₂ By N Anion-Doping for Augmentation of the Visible Light Assisted Photocatalytic Performance

Zhang D., Wang J.

(Eng)

Vol 58, No 7 (2017)

Theoretical predictions on the structure and d-AO-based aromaticity of Re₃F₃^2+/0/4−, Re₃F₃X⁺ (X = Li, Na, K), and Re₃F₃Y²⁺ (Y = Be, Mg, Ca) clusters

Jin B., Jin Q., Jin F.K.

(Eng)

Vol 58, No 3 (2017)

On the structure of copper(II) coordination compounds with L-histidine

Panyushkin V.T., Shcherbakov I.N., Volynkin V.A., Bolotin S.N., Bukov N.N., Shvydko T.V., Dzhabrailova L.K., Shamsutdinova M.K.

(Eng)

Vol 57, No 6 (2016)

A DFT study on the geometry, spectroscopic properties, and tautomerization of the local anaesthetic drug prilocaine

Heshmatipour F., Beyramabadi S.A., Morsali A., Heravi M.M.

(Eng)

Vol 60, No 8 (2019)

Cu(II) Complex of a Schiff Base Derived from Pyridoxal: Synthesis, Experimental Characterization, DFT Studies, and Aim Analysis

Samini N., Beyramabadi S.A., Bamoharram F.F.

(Eng)

Vol 60, No 5 (2019)

Prediction of ¹³C NMR Chemical Shifts of Quinolone Derivatives Based on DFT Calculations

Yu X.L., Deng J.Y., Chen J.F., Yang H.Q.

(Eng)

Vol 60, No 1 (2019)

DFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenol

Zeyrek C.T., Tümer Y., Kiraz A., Demir N., Yapar G., Boyacioğlu B., Yıldız M., Ünver H., Elmali A.

(Eng)

Vol 59, No 5 (2018)

Molecular Structure, Vibrational Analysis, Hyperpolarizability and NBO Analysis of 3-Methyl-Picolinic Acid Using SQM Calculations

Ramesh G., Prashanth J., Laxman Naik J., Venkatram Reddy B.

(Eng)

Vol 59, No 2 (2018)

Association of Haloforms in Condensed and Gas Phases. Ir Spectroscopy and Dft Calculations

Grinvald I.I., Kalagaev I.Y., Petukhov A.N., Grushevskaya A.I., Kapustin R.V., Vorotyntsev I.V.

(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 59, No 6 (2018)

Spectroscopic (Ft-Ir, Nmr, Uv-Vis, Fluorescence) and Dft Studies (Molecular Structure, Ir and Nmr Spectral Assignments, Nbo and Fukui Function) of Schiff Bases Derived from 2-Chloro-3-Quinolinecarboxaldehyde

Beyramabadi S.A., Javan-Khoshkholgh M., Ostad N.J., Gharib A., Ramezanzadeh M., Sadeghi M., Bazian A., Morsali A.

(Eng)

Vol 58, No 7 (2017)

Comparative characteristics of a tryptophan molecule in the gas phase and water

Krauklis I.V., Tulub A.V., Shtyrov A.A.

(Eng)

Vol 58, No 3 (2017)

A quantum chemical study of the Fe@C₆₀ endocomplex

Semenov S.G., Bedrina M.E., Makarova M.V., Titov A.V.

(Eng)

Vol 57, No 8 (2016)

Novel repaglinide complexes with manganese(II), iron(III), copper(II) and zinc(II): Spectroscopic, DFT characterization and electrochemical behaviour

Sadaoui-Kacel S., Zaater S., Bensouilah N., Djebbar S.

(Eng)

Vol 60, No 8 (2019)

Synthesis, Experimental and Theoretical Studies on N,N′-Dipyridoxyl(4-Chloro-1,2-Phenylenediamine) Tetradentate Ligand and Its Copper(II) Complex

Yavari M., Beyramabadi S.A., Morsali A., Bozorgmehr M.R.

(Eng)

Vol 60, No 5 (2019)

Stability, Electronic, and Structural Features of the Conformers of 2-Methyl-1,3,2-Diheterophosphinane 2-Oxide (Heteroatom = O, S, Se): DFT and NBO Investigations

Nasrolahi M., Ghiasi R., Shafiee F.

(Eng)

Vol 60, No 1 (2019)

Conformational Space Analysis of Protected N-Formyl-L-Phenylalanine-N-Amide Amino Acid: Effects of the Intramolecular Basis Set Superposition Error

El Guerdaoui A., Tijar R., Bourjila M., El Merbouh B., El Bouzaidi R.D., El Gridani A.

(Eng)

Vol 59, No 5 (2018)

Experimental and Theoretical Study on New Zn(II) Halide Complexes of 3,5-Diazaindole

Badoğlu S., Yurdakul Ş.

(Eng)

Vol 59, No 2 (2018)

Modeling of Oxolane Hydrodeoxygenation in the Presence of Tungsten Disulfide

Koudjina S., Atohoun Y.G., Houngue M.T., Kuevi U.A., Kpotin G.A., Kanhounnon W.G., Mensah J.B.

(Eng)

Vol 59, No 8 (2018)

Dft Calculations and Spectroscopic Studies of some Ni Dimethylglyoximebased Complexes Isolated by the Hydrothermal Process

Kichou N., Guechtouli N., Zaater S., Meghezzi H., Hank Z.

(Eng)

Vol 59, No 6 (2018)

Experimental and Computational Investigations of 4-((E)-(2-Amino-5- Nitrophenylimino)Methyl)-5- (Hydroxymethyl)-2-Methylpyridin-3-Ol Schiff Base Derived from Vitamin B₆

Beyramabadi S.A., Khashi M., Morsali A., Gharib A., Chegini H.

(Eng)

Vol 58, No 5 (2017)

First example of crystal structure of the nitrosoruthenium(II) trinitrato complex

Vorobyev V.A., Emelyanov V.A., Baidina I.A., Piryazev D.A.

(Eng)

Vol 58, No 3 (2017)

A quantum chemical study of gallium(III) (μ-oxo)bis[phthalocyaninate] and gallium(III) (μ-oxo)bis[perfluorophthalocyaninate] molecules

Semenov S.G., Bedrina M.E.

(Eng)

Vol 57, No 5 (2016)

Geometries and properties of the heterobimetallic phosphido-bridged complex:

Wang J., Shi X., Cao W.

(Eng)

Vol 60, No 6 (2019)

Geometry, Tautomerism, and Noncovalent Interaction of Bentiromide with a Carbon-Nanotube and γ-Fe₂O₃ Nanoparticles: A Quantum Mechanical Study

Tanhaei R., Beyramabadi S.A., Behmadi H.

(Eng)

Vol 60, No 4 (2019)

DFT Analysis of Copper(II) Complexes of cis-1,2-Diaminocyclohexane (Dach), [Cu(Dach)₂(N₃)]Cl·3H₂O and [Cu(Dach)₂-Ag(CN)₂-Cu(Dach)₂][Ag(CN)₂]₃

Nawaz S., Zierkiewicz W., Michalczyk M., Ghaffar A., Jabeen F., Ahmad S.

(Eng)

Vol 60, No 1 (2019)

Binding Mode of Malonic Acid on the IrO₂ Surface

Zhang L., Wang Q.

(Eng)

Vol 59, No 4 (2018)

A New Dinuclear Cd(II) Macrocyclic Complex of a Schiff Base Ligand: Synthesis, Characterization, NMR and Mass Spectroscopy Investigation and Ab Initio Calculations

Golbedaghi R., Haqgu M., Arabi A., Golshani Y.

(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 59, No 8 (2018)

An Xps Study of Solid Solutions Mo_1–XNb_xS₂ (0 < x < 0.15)

Ledneva A.Y., Dalmatova S.A., Fedorenko A.D., Asanov I.P., Enyashin A.N., Mazalov L.N., Fedorov V.E.

(Eng)

Vol 58, No 8 (2017)

Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine

Giricheva N.I., Kurbatova M.S., Tyunina E.Y., Badelin V.G.

(Eng)

Vol 58, No 5 (2017)

Electronic structure of functionalized thia- and calix[4]arenes

Mazalov L.N., Lavrukhina S.A., Fedorenko A.D., Semushkina G.I., Kalinkin A.V.

(Eng)

Vol 58, No 2 (2017)

Strong hydrogen bonded supramolecular architecture in a crystal of the {3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl] propyl} diethylamine cation with the hydrogen bonded chloride hydrate anion (halides) assembly: X-ray structure, DFT calculations, Hirshfeld surface analysis

Yakalı G., Öztürk S.E., Aygün M.

(Eng)

Vol 57, No 5 (2016)

Structure and thermal properties of a tungsten sulfide cluster with thiourea ligands

Laricheva Y.A., Gushchin A.L., Abramov P.A., Sokolov M.N.

(Eng)

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