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卷 92, 编号 9 (2018)
Anionic Germanium–Niobium Clusters: Atomic Structure, Mechanisms of Cluster Formation, and Electronic Spectra
Borshch N., Kurganskii S.
PDF
(Eng)
卷 91, 编号 13 (2017)
Experimental and Theoretical Vibrational Spectra of Sideridiol Isolated from Sideritis Species
Kilic T., Sagir Z., Carikci S., Azizoğlu A.
PDF
(Eng)
卷 91, 编号 4 (2017)
Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory
Ahmadinejad N., Tari M.
PDF
(Eng)
卷 90, 编号 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)
卷 90, 编号 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)
卷 92, 编号 9 (2018)
Addition Reactions of H2O to Germastannenes: A Computational Study
Yan Wang , Xiaolan Zeng
PDF
(Eng)
卷 91, 编号 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)
卷 91, 编号 2 (2017)
Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water
Krest’yaninov M., Titova A., Zaichikov A.
PDF
(Eng)
卷 90, 编号 11 (2016)
Quantum chemical studies on the reactivity of oxazole derivatives
Hosseinzadeh B., Eskandari K., Zarandi M., Asli R.
PDF
(Eng)
卷 92, 编号 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)
卷 91, 编号 13 (2017)
Benzene Adsorption on C24, Si@C24, Si-Doped C24, and C20 Fullerenes
Baei M.
PDF
(Eng)
卷 91, 编号 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)
卷 90, 编号 9 (2016)
Density functional theory of tautomerism and water-assisted proton transfer of glycoluril
Beni A., Aazari M., Chermahini A., Zarandi M.
PDF
(Eng)
卷 92, 编号 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)
卷 91, 编号 12 (2017)
Calculation of the octanol–water partition coefficient of armchair polyhex BN nanotubes
Mohammadinasab E., Pérez-Sánchez H., Goodarzi M.
PDF
(Eng)
卷 91, 编号 1 (2017)
Effect of organic substituents on the adsorption of carbon dioxide on a metal–organic framework
Thu Ha N., Lefedova O., Ha N.
PDF
(Eng)
卷 90, 编号 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)
卷 92, 编号 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)
卷 92, 编号 8 (2018)
Modeling the Self-Assembly of 5-Hydroxy-6-methyluracil within Electrostatic Potential Approach
Shayakhmetova R., Khamitov E., Mustafin A.
PDF
(Eng)
卷 91, 编号 12 (2017)
Theoretical study of β- and γ-cyclodextrin complexes with ferrocene-containing azoles
Kiselev S., Snegur L., Simenel A., Davankov V., Il’in M., Borisov Y.
PDF
(Eng)
卷 90, 编号 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.
PDF
(Eng)
卷 90, 编号 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
PDF
(Eng)
卷 92, 编号 12 (2018)
Oxidation of Methyl Propanoate by the OH Radical
Mahmoud M., El-Demerdash S., Gogary T., El-Nahas A.
PDF
(Eng)
卷 92, 编号 4 (2018)
Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System
Singh J., Singh N.
PDF
(Eng)
卷 91, 编号 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)
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