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Том 92, № 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)
Том 92, № 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)
Том 91, № 8 (2017)
A DFT investigation on interactions between lignin and ionic liquids
Wang J., Shi X., Du X., Cao W.
PDF
(Eng)
Том 90, № 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)
Том 90, № 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)
Том 92, № 10 (2018)
DFT Modeling of 4,6-Di(2-furyl)pyrimidine Derivatives As Efficient Charge Transfer Materials
Shamoon Ahmad Siddiqui , Abdullah M.
PDF
(Eng)
Том 92, № 1 (2018)
DFT and MP2 Calculations on Tautomers and Water-Assisted Proton Transfer on 1,2,5-Oxadiazol-4,3-diamine
Beni A., Zarandi M., Hashemi A., Hosseinzadeh B., Chermahini A.
PDF
(Eng)
Том 91, № 6 (2017)
Theoretical studies on magnetic properties of a binuclear paddle wheel Cu(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3)2
Cui S., Wang H., Xu J., Zhang J.
PDF
(Eng)
Том 90, № 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)
Том 90, № 2 (2016)
Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations
Endo K.
PDF
(Eng)
Том 92, № 9 (2018)
Anionic Germanium–Niobium Clusters: Atomic Structure, Mechanisms of Cluster Formation, and Electronic Spectra
Borshch N., Kurganskii S.
PDF
(Eng)
Том 91, № 13 (2017)
Experimental and Theoretical Vibrational Spectra of Sideridiol Isolated from Sideritis Species
Kilic T., Sagir Z., Carikci S., Azizoğlu A.
PDF
(Eng)
Том 91, № 4 (2017)
Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory
Ahmadinejad N., Tari M.
PDF
(Eng)
Том 90, № 11 (2016)
Pyrrole adsorption on aluminum nitride nanotubes on DFT data
Noei M., Ebrahimikia M., Molaei N., Ahadi M., Salan A., Moradi O.
PDF
(Eng)
Том 90, № 2 (2016)
Application of DFT and MP2 calculations on structural and water-assisted proton transfer in 3-amino-4-nitrofurazan
Beni A., Zarandi M.
PDF
(Eng)
Том 92, № 9 (2018)
Addition Reactions of H2O to Germastannenes: A Computational Study
Yan Wang , Xiaolan Zeng
PDF
(Eng)
Том 91, № 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)
Том 91, № 2 (2017)
Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water
Krest’yaninov M., Titova A., Zaichikov A.
PDF
(Eng)
Том 90, № 11 (2016)
Quantum chemical studies on the reactivity of oxazole derivatives
Hosseinzadeh B., Eskandari K., Zarandi M., Asli R.
PDF
(Eng)
Том 92, № 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)
Том 91, № 13 (2017)
Benzene Adsorption on C24, Si@C24, Si-Doped C24, and C20 Fullerenes
Baei M.
PDF
(Eng)
Том 91, № 2 (2017)
Theoretical and experimental study of the transformation of 2-pyridone-5-amide into nitrile
Koval’ Y., Okul’ E., Yatsenko A., Babaev E., Polyakova I., Rybakov V.
PDF
(Eng)
Том 90, № 9 (2016)
Density functional theory of tautomerism and water-assisted proton transfer of glycoluril
Beni A., Aazari M., Chermahini A., Zarandi M.
PDF
(Eng)
Том 92, № 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)
Том 91, № 12 (2017)
Calculation of the octanol–water partition coefficient of armchair polyhex BN nanotubes
Mohammadinasab E., Pérez-Sánchez H., Goodarzi M.
PDF
(Eng)
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