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期
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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.
PDF
(Eng)
卷 91, 编号 8 (2017)
Effect of adding ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate on the coordination environment of Li+ ions in propylene carbonate, according to data from IR spectroscopy and quantum chemical modeling
Shestakov A., Yudina A., Tulibaeva G., Shul’ga Y., Ignatova A., Yarmolenko O.
PDF
(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.
PDF
(Eng)
卷 90, 编号 10 (2016)
[Ca(BH4)2]n clusters as hydrogen storage material: A DFT study
Han C., Dong Y., Wang B., Zhang C.
PDF
(Eng)
卷 90, 编号 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)
卷 90, 编号 8 (2016)
Recombination of ions of a dense ion plasma in a fluorine atmosphere
Lankin A.
PDF
(Eng)
卷 92, 编号 10 (2018)
High-Pressure Electronic Structure and Optical Properties of N-Doped ZnO
LingPing Xiao , Li X., Zeng L.
PDF
(Eng)
卷 92, 编号 5 (2018)
Radical Abstraction Reactions with Concerted Fragmentation in the Chain Decay of Nitroalkanes
Denisov E., Shestakov A.
PDF
(Eng)
卷 91, 编号 6 (2017)
Activation diffusion of oxygen under conditions of the metal-semiconductor phase transition in vanadium dioxide
Boriskov P., Belyaev M., Velichko A.
PDF
(Eng)
卷 90, 编号 8 (2016)
Interaction of positional isomers of dimethylbenzene with graphite
Pokrovskiy O., Ustinovich K., Usovich O., Parenago O., Lunin V.
PDF
(Eng)
卷 90, 编号 3 (2016)
The C–H bond dissociation enthalpies in fused N-heterocyclic compounds
Wang Y., Zheng W., Ding L.
PDF
(Eng)
卷 92, 编号 10 (2018)
Density Functional Theory Study of Solvent Effects on 3-Fluoro-, 3-Chloro-, 3-Bromopyridine
Mustafa Tuğfan Bilkan
PDF
(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.
PDF
(Eng)
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)
Afshar M., Hoseini S., Sargolzaei M.
PDF
(Eng)
卷 92, 编号 4 (2018)
Structure of LiBF4 Solvate Complexes in Ethylene Carbonate, Based on High-Resolution NMR and Quantum-Chemical Data
Tulibaeva G., Shestakov A., Volkov V., Yarmolenko O.
PDF
(Eng)
卷 91, 编号 11 (2017)
Theoretical study of structure, bonding, and electronic behavior of novel sandwich complexes Os3(C6H6)n (n = 1, 2)
Zhou K., Zhao C., Huang W.
PDF
(Eng)
卷 91, 编号 2 (2017)
Conformation equilibrium of 3-(hydroxymethyl)piperidine in solvents with different polarity
Korneichuk A., Senyavin V., Kuramshina G.
PDF
(Eng)
卷 90, 编号 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
PDF
(Eng)
卷 92, 编号 10 (2018)
Thermodynamics of the Formation of Complexes and the Hydrogen Bonds between Oxyanions and Water
Mikhailov G.
PDF
(Eng)
卷 91, 编号 2 (2017)
Quantum-chemical study of the effect of ligands on the structure and properties of gold clusters
Golosnaya M., Pichugina D., Oleinichenko A., Kuz’menko N.
PDF
(Eng)
卷 92, 编号 12 (2018)
Enhanced Adsorption of SO2 Molecule on Al- and Si-Doped Pyridinic Nitrogen Doped Graphene
Yao-Dong Song , Wang L., Wang Q.
PDF
(Eng)
卷 90, 编号 12 (2016)
Adsorption of carbon oxide on tetrahedral bimetallic gold–copper clusters
Gogol’ V., Pichugina D., Kuz’menko N.
PDF
(Eng)
卷 90, 编号 6 (2016)
DFT study on the structural and electronic properties of Pt-doped boron nitride nanotubes
Vessally E., Dehbandi B., Edjlali L.
PDF
(Eng)
卷 90, 编号 1 (2016)
Theoretical study on the adsorption of carbon dioxide on individual and alkali-metal doped MOF-5s
Ha N., Lefedova O., Ha N.
PDF
(Eng)
卷 92, 编号 11 (2018)
Density Functional Calculations for Disordered Boron Carbide Crystals
Konovalikhin S., Kovalev D., Guda S.
PDF
(Eng)
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