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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.
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)
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