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Edição
Título
Autores
Volume 92, Nº 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)
Volume 91, Nº 13 (2017)
Benzene Adsorption on C24, Si@C24, Si-Doped C24, and C20 Fullerenes
Baei M.
PDF
(Eng)
Volume 91, Nº 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)
Volume 90, Nº 9 (2016)
Density functional theory of tautomerism and water-assisted proton transfer of glycoluril
Beni A., Aazari M., Chermahini A., Zarandi M.
PDF
(Eng)
Volume 92, Nº 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)
Volume 91, Nº 12 (2017)
Calculation of the octanol–water partition coefficient of armchair polyhex BN nanotubes
Mohammadinasab E., Pérez-Sánchez H., Goodarzi M.
PDF
(Eng)
Volume 91, Nº 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)
Volume 90, Nº 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)
Volume 92, Nº 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)
Volume 92, Nº 8 (2018)
Modeling the Self-Assembly of 5-Hydroxy-6-methyluracil within Electrostatic Potential Approach
Shayakhmetova R., Khamitov E., Mustafin A.
PDF
(Eng)
Volume 91, Nº 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)
Volume 90, Nº 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)
Volume 90, Nº 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
PDF
(Eng)
Volume 92, Nº 12 (2018)
Oxidation of Methyl Propanoate by the OH Radical
Mahmoud M., El-Demerdash S., Gogary T., El-Nahas A.
PDF
(Eng)
Volume 92, Nº 4 (2018)
Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System
Singh J., Singh N.
PDF
(Eng)
Volume 91, Nº 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)
Volume 90, Nº 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)
Volume 90, Nº 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)
Volume 92, Nº 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)
Volume 92, Nº 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)
Volume 91, Nº 8 (2017)
A DFT investigation on interactions between lignin and ionic liquids
Wang J., Shi X., Du X., Cao W.
PDF
(Eng)
Volume 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)
Volume 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)
Volume 92, Nº 10 (2018)
DFT Modeling of 4,6-Di(2-furyl)pyrimidine Derivatives As Efficient Charge Transfer Materials
Shamoon Ahmad Siddiqui , Abdullah M.
PDF
(Eng)
Volume 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., Zarandi M., Hashemi A., Hosseinzadeh B., Chermahini A.
PDF
(Eng)
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