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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)
Vol 90, No 13 (2016)
Analysis of the [CuLn]2+ and [CuGn]2+ (n = 2–4) complex structures: Comparison with CID experiment and DFT calculation
Zhang S., Liu H., Cheng P., Ren D., Gong X.
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(Eng)
Vol 90, No 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
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(Eng)
Vol 92, No 12 (2018)
Oxidation of Methyl Propanoate by the OH Radical
Mahmoud M.A., El-Demerdash S.H., Gogary T.M., El-Nahas A.M.
PDF
(Eng)
Vol 92, No 4 (2018)
Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System
Singh J., Singh N.B.
PDF
(Eng)
Vol 91, No 11 (2017)
Calculated hyperfine coupling constants for 5,5-dimethyl-1-pyrroline N-oxide radical products in water and benzene
Nardali Ş., Ucun F., Karakaya M.
PDF
(Eng)
Vol 90, No 13 (2016)
DFT studies on structural properties and electron density topologies of the iron selenides FemSen (1 ≤ m, n ≤ 4)
Zhang J., Liu J.
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(Eng)
Vol 90, No 6 (2016)
Quantum chemical investigation on the structural and electronic properties of α-, β-, and γ-cyclodextrin complexes: DFT and QTAIM analysis
Dehestani M., Pourestarabadi S., Zeidabadinejad L.
PDF
(Eng)
Vol 92, No 12 (2018)
Theoretical Study of Copper Acetonitrile Effects on Parr Functions Indices and Regioselectivity Using Density Functional Theory (DFT)
Adib Ghaleb , Aouidate A., Lakhlifi T., Bouachrine M., Maghat H., Sbai A.
PDF
(Eng)
Vol 92, No 3 (2018)
N-Doped Hybrid Graphene and Boron Nitride Armchair Nanoribbons As Nonmagnetic Semiconductors with Widely Tunable Electronic Properties
Habibpour R., Kashi E., Vazirib R.
PDF
(Eng)
Vol 91, No 8 (2017)
A DFT investigation on interactions between lignin and ionic liquids
Wang J., Shi X., Du X., Cao W.
PDF
(Eng)
Vol 90, No 13 (2016)
Search for the structures, stabilities, IR spectra, and thermodynamic properties of the asymmetric clusters (HClBN3)n (n = 1–6)
Wang A., Chen Z., Ma D., Xia Q.
PDF
(Eng)
Vol 90, No 1 (2016)
Quantum chemical insight into the reactivity of 1,3-dipoles on coronene as model for nanographenes
Yuan Y., Chen P., Yang L., Ju Y., Wang H.
PDF
(Eng)
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.
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(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)
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