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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

(Eng)

卷 91, 编号 13 (2017)

Benzene Adsorption on C₂₄, Si@C₂₄, Si-Doped C₂₄, and C₂₀ Fullerenes

Baei M.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(Eng)

卷 90, 编号 13 (2016)

Analysis of the [CuL_n]²⁺ and [CuG_n]²⁺ (n = 2–4) complex structures: Comparison with CID experiment and DFT calculation

Zhang S., Liu H., Cheng P., Ren D., Gong X.

(Eng)

卷 90, 编号 7 (2016)

Structures and electronic properties of C₁₂Si₈X₈ (X = H, F, and Cl)

Naderi F.

(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.

(Eng)

卷 92, 编号 4 (2018)

Crystallization and Simulation Studies in m-Dinitrobenzene–p-Chloroaniline Eutectic System

Singh J., Singh N.

(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.

(Eng)

卷 90, 编号 13 (2016)

DFT studies on structural properties and electron density topologies of the iron selenides Fe_mSe_n (1 ≤ m, n ≤ 4)

Zhang J., Liu J.

(Eng)

卷 90, 编号 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.

(Eng)

卷 92, 编号 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.

(Eng)

卷 92, 编号 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.

(Eng)

卷 91, 编号 8 (2017)

A DFT investigation on interactions between lignin and ionic liquids

Wang J., Shi X., Du X., Cao W.

(Eng)

卷 90, 编号 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.

(Eng)

卷 90, 编号 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.

(Eng)

卷 92, 编号 10 (2018)

DFT Modeling of 4,6-Di(2-furyl)pyrimidine Derivatives As Efficient Charge Transfer Materials

Shamoon Ahmad Siddiqui , Abdullah M.

(Eng)

卷 92, 编号 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.

(Eng)

1 - 25 的 37 信息 1 2 > >>

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