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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)
Том 91, № 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)
Том 90, № 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)
Том 92, № 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)
Том 92, № 8 (2018)
Modeling the Self-Assembly of 5-Hydroxy-6-methyluracil within Electrostatic Potential Approach
Shayakhmetova R., Khamitov E., Mustafin A.
PDF
(Eng)
Том 91, № 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)
Том 90, № 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)
Том 90, № 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
PDF
(Eng)
Том 92, № 12 (2018)
Oxidation of Methyl Propanoate by the OH Radical
Mahmoud M., El-Demerdash S., Gogary T., El-Nahas A.
PDF
(Eng)
Том 92, № 4 (2018)
Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System
Singh J., Singh N.
PDF
(Eng)
Том 91, № 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)
Том 90, № 13 (2016)
DFT studies on structural properties and electron density topologies of the iron selenides FemSen (1 ≤ m, n ≤ 4)
Zhang J., Liu J.
PDF
(Eng)
Том 90, № 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)
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)
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