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Title
Authors
Vol 92, No 11 (2018)
Density Functional Calculations for Disordered Boron Carbide Crystals
Konovalikhin S.V., Kovalev D.Y., Guda S.A.
PDF
(Eng)
Vol 92, No 2 (2018)
Computational Study of Regioselective Synthesis of Triflylpyrazole by Cycloaddition Reaction between Diphenyl Hydrazonoyl Chloride and Phenyl Triflyl Acetylene
Nakhaei A., Davoodnia A., Morsali A.
PDF
(Eng)
Vol 91, No 8 (2017)
Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters
Nikitina N.A., Pichugina D.A., Kuz’menko N.E.
PDF
(Eng)
Vol 90, No 6 (2016)
DFT study on oxidation of HS(CH2)mSH (m = 1–8) in oxidative desulfurization
Song Y.Z., Song J.J., Zhao T.T., Chen C.Y., He M., Du J.
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 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.F., Yudina A.V., Tulibaeva G.Z., Shul’ga Y.M., Ignatova A.A., Yarmolenko O.V.
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 10 (2016)
[Ca(BH4)2]n clusters as hydrogen storage material: A DFT study
Han C., Dong Y., Wang B., Zhang C.
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 8 (2016)
Recombination of ions of a dense ion plasma in a fluorine atmosphere
Lankin A.V.
PDF
(Eng)
Vol 92, No 10 (2018)
High-Pressure Electronic Structure and Optical Properties of N-Doped ZnO
LingPing Xiao , Li X., Zeng L.
PDF
(Eng)
Vol 92, No 5 (2018)
Radical Abstraction Reactions with Concerted Fragmentation in the Chain Decay of Nitroalkanes
Denisov E.T., Shestakov A.F.
PDF
(Eng)
Vol 91, No 6 (2017)
Activation diffusion of oxygen under conditions of the metal-semiconductor phase transition in vanadium dioxide
Boriskov P.P., Belyaev M.A., Velichko A.A.
PDF
(Eng)
Vol 90, No 8 (2016)
Interaction of positional isomers of dimethylbenzene with graphite
Pokrovskiy O.I., Ustinovich K.B., Usovich O.I., Parenago O.O., Lunin V.V.
PDF
(Eng)
Vol 90, No 3 (2016)
The C–H bond dissociation enthalpies in fused N-heterocyclic compounds
Wang Y., Zheng W., Ding L.
PDF
(Eng)
Vol 92, No 10 (2018)
Density Functional Theory Study of Solvent Effects on 3-Fluoro-, 3-Chloro-, 3-Bromopyridine
Mustafa Tuğfan Bilkan
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 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.S., Sargolzaei M.
PDF
(Eng)
Vol 92, No 4 (2018)
Structure of LiBF4 Solvate Complexes in Ethylene Carbonate, Based on High-Resolution NMR and Quantum-Chemical Data
Tulibaeva G.Z., Shestakov A.F., Volkov V.I., Yarmolenko O.V.
PDF
(Eng)
Vol 91, No 11 (2017)
Theoretical study of structure, bonding, and electronic behavior of novel sandwich complexes Os3(C6H6)n (n = 1, 2)
Zhou K., Zhao C.B., Huang W.D.
PDF
(Eng)
Vol 91, No 2 (2017)
Conformation equilibrium of 3-(hydroxymethyl)piperidine in solvents with different polarity
Korneichuk A.Y., Senyavin V.M., Kuramshina G.M.
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 10 (2018)
Thermodynamics of the Formation of Complexes and the Hydrogen Bonds between Oxyanions and Water
Mikhailov G.P.
PDF
(Eng)
Vol 91, No 2 (2017)
Quantum-chemical study of the effect of ligands on the structure and properties of gold clusters
Golosnaya M.N., Pichugina D.A., Oleinichenko A.V., Kuz’menko N.E.
PDF
(Eng)
Vol 92, No 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)
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