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Authors
Vol 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)
Vol 91, No 13 (2017)
Benzene Adsorption on C24, Si@C24, Si-Doped C24, and C20 Fullerenes
Baei M.T.
PDF
(Eng)
Vol 91, No 2 (2017)
Theoretical and experimental study of the transformation of 2-pyridone-5-amide into nitrile
Koval’ Y.I., Okul’ E.M., Yatsenko A.V., Babaev E.V., Polyakova I.N., Rybakov V.B.
PDF
(Eng)
Vol 90, No 9 (2016)
Density functional theory of tautomerism and water-assisted proton transfer of glycoluril
Beni A.S., Aazari M., Chermahini A.N., Zarandi M.
PDF
(Eng)
Vol 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)
Vol 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)
Vol 91, No 1 (2017)
Effect of organic substituents on the adsorption of carbon dioxide on a metal–organic framework
Thu Ha N.T., Lefedova O.V., Ha N.N.
PDF
(Eng)
Vol 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)
Vol 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)
Vol 92, No 8 (2018)
Modeling the Self-Assembly of 5-Hydroxy-6-methyluracil within Electrostatic Potential Approach
Shayakhmetova R.K., Khamitov E.M., Mustafin A.G.
PDF
(Eng)
Vol 91, No 12 (2017)
Theoretical study of β- and γ-cyclodextrin complexes with ferrocene-containing azoles
Kiselev S.S., Snegur L.V., Simenel A.A., Davankov V.A., Il’in M.M., Borisov Y.A.
PDF
(Eng)
Vol 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)
Vol 90, No 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
PDF
(Eng)
Vol 92, No 12 (2018)
Oxidation of Methyl Propanoate by the OH Radical
Mahmoud M.A., El-Demerdash S.H., Gogary T.M., El-Nahas A.M.
PDF
(Eng)
Vol 92, No 4 (2018)
Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System
Singh J., Singh N.B.
PDF
(Eng)
Vol 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)
Vol 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)
Vol 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)
Vol 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)
Vol 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)
Vol 91, No 8 (2017)
A DFT investigation on interactions between lignin and ionic liquids
Wang J., Shi X., Du X., Cao W.
PDF
(Eng)
Vol 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)
Vol 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)
Vol 92, No 10 (2018)
DFT Modeling of 4,6-Di(2-furyl)pyrimidine Derivatives As Efficient Charge Transfer Materials
Shamoon Ahmad Siddiqui , Abdullah M.M.
PDF
(Eng)
Vol 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.S., Zarandi M., Hashemi A., Hosseinzadeh B., Chermahini A.N.
PDF
(Eng)
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