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Title
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Vol 92, No 10 (2018)
DFT Modeling of 4,6-Di(2-furyl)pyrimidine Derivatives As Efficient Charge Transfer Materials
Shamoon Ahmad Siddiqui , Abdullah M.M.
PDF
(Eng)
Vol 92, No 1 (2018)
DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine
Beni A.S., Zarandi M., Hashemi A., Hosseinzadeh B., Chermahini A.N.
PDF
(Eng)
Vol 91, No 6 (2017)
Theoretical studies on magnetic properties of a binuclear paddle wheel Cu(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3)2
Cui S.X., Wang H.Y., Xu J., Zhang J.P.
PDF
(Eng)
Vol 90, No 12 (2016)
A comparative DFT study of oxygen reduction reaction on mononuclear and binuclear cobalt and iron phthalocyanines
Chen X., Li M., Yu Z., Ke Q.
PDF
(Eng)
Vol 90, No 2 (2016)
Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations
Endo K.
PDF
(Eng)
Vol 92, No 9 (2018)
Anionic Germanium–Niobium Clusters: Atomic Structure, Mechanisms of Cluster Formation, and Electronic Spectra
Borshch N.A., Kurganskii S.I.
PDF
(Eng)
Vol 91, No 13 (2017)
Experimental and Theoretical Vibrational Spectra of Sideridiol Isolated from Sideritis Species
Kilic T., Sagir Z.O., Carikci S., Azizoğlu A.
PDF
(Eng)
Vol 91, No 4 (2017)
Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory
Ahmadinejad N., Tari M.T.
PDF
(Eng)
Vol 90, No 11 (2016)
Pyrrole adsorption on aluminum nitride nanotubes on DFT data
Noei M., Ebrahimikia M., Molaei N., Ahadi M., Salan A.A., Moradi O.
PDF
(Eng)
Vol 90, No 2 (2016)
Application of DFT and MP2 calculations on structural and water-assisted proton transfer in 3-amino-4-nitrofurazan
Beni A.S., Zarandi M.
PDF
(Eng)
Vol 92, No 9 (2018)
Addition Reactions of H2O to Germastannenes: A Computational Study
Yan Wang , Xiaolan Zeng
PDF
(Eng)
Vol 91, No 13 (2017)
Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration
Yongquan Z., Chunhui F., Yan F., Fayan Z., Haiwen G., Hongyan L.
PDF
(Eng)
Vol 91, No 2 (2017)
Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water
Krest’yaninov M.A., Titova A.G., Zaichikov A.M.
PDF
(Eng)
Vol 90, No 11 (2016)
Quantum chemical studies on the reactivity of oxazole derivatives
Hosseinzadeh B., Eskandari K., Zarandi M., Asli R.
PDF
(Eng)
Vol 92, No 8 (2018)
First Principles Study on the Interfacial Structure and Electronic Properties of a Metal-Free Organic Dye/TiO2 Photoanode for Water Oxidation
Lei Zhang , Qiaoyi Wang
PDF
(Eng)
Vol 91, No 13 (2017)
Benzene Adsorption on C24, Si@C24, Si-Doped C24, and C20 Fullerenes
Baei M.T.
PDF
(Eng)
Vol 91, No 2 (2017)
Theoretical and experimental study of the transformation of 2-pyridone-5-amide into nitrile
Koval’ Y.I., Okul’ E.M., Yatsenko A.V., Babaev E.V., Polyakova I.N., Rybakov V.B.
PDF
(Eng)
Vol 90, No 9 (2016)
Density functional theory of tautomerism and water-assisted proton transfer of glycoluril
Beni A.S., Aazari M., Chermahini A.N., Zarandi M.
PDF
(Eng)
Vol 92, No 8 (2018)
DFT Calculations of Structure and Properties of Asymmetric Clusters (HClInN3)n (n = 1–6)
Zhidu Chen , Ma D., Liu G., Xia Q.
PDF
(Eng)
Vol 91, No 12 (2017)
Calculation of the octanol–water partition coefficient of armchair polyhex BN nanotubes
Mohammadinasab E., Pérez-Sánchez H., Goodarzi M.
PDF
(Eng)
Vol 91, No 1 (2017)
Effect of organic substituents on the adsorption of carbon dioxide on a metal–organic framework
Thu Ha N.T., Lefedova O.V., Ha N.N.
PDF
(Eng)
Vol 90, No 7 (2016)
Vibrational studies, NMR analysis, modeling of electronic and thermodynamical parameters of 1,3-bis(4-benzamido)triazene
Ghalebsaz-Jeddi N., Vessally E.
PDF
(Eng)
Vol 92, No 13 (2018)
Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties
Kapusta K., Voronkov E., Okovytyy S., Korobov V., Leszczynski J.
PDF
(Eng)
Vol 92, No 8 (2018)
Modeling the Self-Assembly of 5-Hydroxy-6-methyluracil within Electrostatic Potential Approach
Shayakhmetova R.K., Khamitov E.M., Mustafin A.G.
PDF
(Eng)
Vol 91, No 12 (2017)
Theoretical study of β- and γ-cyclodextrin complexes with ferrocene-containing azoles
Kiselev S.S., Snegur L.V., Simenel A.A., Davankov V.A., Il’in M.M., Borisov Y.A.
PDF
(Eng)
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