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Vol 59, No 5 (2018)
Theoretical Study of the Solvent Effect on the Electronic and Vibrational Properties of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] Linkage Isomers
Fereidoni S., Ghiasi R., Pasdar H.
PDF
(Eng)
Vol 59, No 8 (2018)
Redetermination and Density Functional Studies of N,N′-(Disulfanediyldibenzene-2,1-Diyl) Dipyridine-2-Carboxamide
Yildirim S.Ö., Büyükmumcu Z., Dogan S.D., Butcher R.J.
PDF
(Eng)
Vol 58, No 7 (2017)
Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analysis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone
Valizadeh A., Ghiasi R.
PDF
(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.
PDF
(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.
PDF
(Eng)
Vol 58, No 1 (2017)
Characteristics of the hydrogen bond and the structure of Н-complexes of p-n-propyloxybenzoic acid and p-n-propyloxy-p′-cyanobiphenyl
Giricheva N.I., Fedorov M.S., Shpilevaya K.E., Syrbu S.A., Ditsina O.Y.
PDF
(Eng)
Vol 60, No 5 (2019)
Computational Investigation of the Pseudo Jahn–Teller Effect on the Structure and Chemical Properties of Perhaloethene Anions
Mahmoudzadeh G., Ghiasi R., Pasdar H.
PDF
(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.
PDF
(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.
PDF
(Eng)
Vol 58, No 2 (2017)
Manifestation of the gauche effect in conformers of benzenesulfonic acid hydrazide
Fedorov M.S., Giricheva N.I.
PDF
(Eng)
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