| 期 |
标题 |
文件 |
| 卷 90, 编号 7 (2016) |
Numerical simulation of the solvate structures of acetylsalicylic acid in supercritical carbon dioxide containing polar co-solvents |
(Eng)
|
|
Petrenko V., Antipova M., Gurina D., Odintsova E., Kumeev R., Golubev V.
|
| 卷 90, 编号 7 (2016) |
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl) |
(Eng)
|
|
Naderi F.
|
| 卷 90, 编号 7 (2016) |
Vibrational studies, NMR analysis, modeling of electronic and thermodynamical parameters of 1,3-bis(4-benzamido)triazene |
(Eng)
|
|
Ghalebsaz-Jeddi N., Vessally E.
|
| 卷 90, 编号 7 (2016) |
First principle study of magnetic and electronic properties of single X (X = Al, Si) atom added to small carbon clusters (CnX, n = 2–10) |
(Eng)
|
|
Afshar M., Hoseini S., Sargolzaei M.
|
| 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 |
(Eng)
|
|
Dehestani M., Pourestarabadi S., Zeidabadinejad L.
|
| 卷 90, 编号 6 (2016) |
Characteristics of the complexing of chitosan with sodium dodecyl sulfate, according to IR spectroscopy data and quantum-chemical calculations |
(Eng)
|
|
Shilova S., Romanova K., Galyametdinov Y., Tret’yakova A., Barabanov V.
|
| 卷 90, 编号 6 (2016) |
DFT study on oxidation of HS(CH2)mSH (m = 1–8) in oxidative desulfurization |
(Eng)
|
|
Song Y., Song J., Zhao T., Chen C., He M., Du J.
|
| 卷 90, 编号 5 (2016) |
Computer simulation of the hydration of a chloride anion in a nanopore with hydrophilic walls |
(Eng)
|
|
Shevkunov S.
|
| 卷 90, 编号 5 (2016) |
Physicochemical properties of precursors of Al2O3–ZrO2 oxide ceramics prepared by electrochemical method |
(Eng)
|
|
Petrova E., Dresvyannikov A., Ahmadi Daryakenari M., Khairullina A.
|
| 卷 90, 编号 5 (2016) |
Insights into the cycloaddition reaction mechanism between ketenimine and unsaturated hydrocarbon: A theoretical study |
(Eng)
|
|
He W., Zhang H., Wang N., Tan X., Wang W., Li P.
|
| 卷 90, 编号 4 (2016) |
Constructing Homodesmic Reactions for Calculating the Enthalpies of Formation of Organic Compounds |
(Eng)
|
|
Khursan S., Ismagilova A., Akhmerov A., Spivak S.
|
| 卷 90, 编号 4 (2016) |
The Crystal-Chemical Role of Alkylmalonate Ions in the Structure of Coordination Polymers |
(Eng)
|
|
Medvedkov Y., Serezhkina L., Serezhkin V.
|
| 卷 90, 编号 4 (2016) |
Monoethanolamine: Cluster Structure Motives |
(Eng)
|
|
Novakovskaya Y., Rodnikova M.
|
| 卷 90, 编号 4 (2016) |
DFT Simulation of Electron Spectra for Auger Electron and Photoelectron Spectra of Lithium Compounds |
(Eng)
|
|
Endo K., Sakuramoto K., Hyodo K., Takaoka K., Sato Y., Akutsu K., Goto K.
|
| 卷 90, 编号 3 (2016) |
Effect of amino acids on the interaction between cobalamin(II) and dehydroascorbic acid |
(Eng)
|
|
Dereven’kov I., Thi T., Salnikov D., Makarov S.
|
| 卷 90, 编号 3 (2016) |
Hydrogen bonded С–H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis |
(Eng)
|
|
Isaev A.
|
| 卷 90, 编号 3 (2016) |
The C–H bond dissociation enthalpies in fused N-heterocyclic compounds |
(Eng)
|
|
Wang Y., Zheng W., Ding L.
|
| 卷 90, 编号 2 (2016) |
Models of the nearest surrounding of ions in aqueous solutions of dysprosium chloride |
(Eng)
|
|
Smirnov P., Kritskii I., Grechin O.
|
| 卷 90, 编号 2 (2016) |
Graph theory in structure–property correlations |
(Eng)
|
|
Vinogradova M., Fedina Y., Papulov Y.
|
| 卷 90, 编号 2 (2016) |
Chemical structure and intra-molecular effects on NMR-NQR tensors of harmine and harmaline alkaloids |
(Eng)
|
|
Ahmadinejad N., Tahan A., Talebi Tari M.
|
| 卷 90, 编号 2 (2016) |
Application of DFT and MP2 calculations on structural and water-assisted proton transfer in 3-amino-4-nitrofurazan |
(Eng)
|
|
Beni A., Zarandi M.
|
| 卷 90, 编号 2 (2016) |
Molecular dynamics simulation of impact of palladium clusters on the zirconium substrate |
(Eng)
|
|
Wang K., Liu J., Chen Q., Sun W., Ni A., Zhang C.
|
| 卷 90, 编号 2 (2016) |
Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations |
(Eng)
|
|
Endo K.
|
| 卷 90, 编号 2 (2016) |
Fluorescent film sensor for nitroaromatics prepared via grafting a conjugated polymer on a glass slide surface |
(Eng)
|
|
Wang A., Cui Y., Tao F., Gu C., Wang S., Li T.
|
| 卷 90, 编号 1 (2016) |
Maximizing the solar energy storage of the four substituted norbornadiene-quadricyclane system: DFT calculations |
(Eng)
|
|
Vessally E., Aryana S.
|
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