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Volume 92, Nº 10 (2018)
High-Pressure Electronic Structure and Optical Properties of N-Doped ZnO
LingPing Xiao , Li X., Zeng L.
PDF
(Eng)
Volume 92, Nº 5 (2018)
Radical Abstraction Reactions with Concerted Fragmentation in the Chain Decay of Nitroalkanes
Denisov E., Shestakov A.
PDF
(Eng)
Volume 91, Nº 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)
Volume 90, Nº 8 (2016)
Interaction of positional isomers of dimethylbenzene with graphite
Pokrovskiy O., Ustinovich K., Usovich O., Parenago O., Lunin V.
PDF
(Eng)
Volume 90, Nº 3 (2016)
The C–H bond dissociation enthalpies in fused N-heterocyclic compounds
Wang Y., Zheng W., Ding L.
PDF
(Eng)
Volume 92, Nº 10 (2018)
Density Functional Theory Study of Solvent Effects on 3-Fluoro-, 3-Chloro-, 3-Bromopyridine
Mustafa Tuğfan Bilkan
PDF
(Eng)
Volume 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)
Volume 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., Sargolzaei M.
PDF
(Eng)
Volume 92, Nº 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)
Volume 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., Huang W.
PDF
(Eng)
Volume 91, Nº 2 (2017)
Conformation equilibrium of 3-(hydroxymethyl)piperidine in solvents with different polarity
Korneichuk A., Senyavin V., Kuramshina G.
PDF
(Eng)
Volume 90, Nº 7 (2016)
Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)
Naderi F.
PDF
(Eng)
Volume 92, Nº 10 (2018)
Thermodynamics of the Formation of Complexes and the Hydrogen Bonds between Oxyanions and Water
Mikhailov G.
PDF
(Eng)
Volume 91, Nº 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)
Volume 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)
Volume 90, Nº 12 (2016)
Adsorption of carbon oxide on tetrahedral bimetallic gold–copper clusters
Gogol’ V., Pichugina D., Kuz’menko N.
PDF
(Eng)
Volume 90, Nº 6 (2016)
DFT study on the structural and electronic properties of Pt-doped boron nitride nanotubes
Vessally E., Dehbandi B., Edjlali L.
PDF
(Eng)
Volume 90, Nº 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)
Volume 92, Nº 11 (2018)
Density Functional Calculations for Disordered Boron Carbide Crystals
Konovalikhin S., Kovalev D., Guda S.
PDF
(Eng)
Volume 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)
Volume 91, Nº 8 (2017)
Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters
Nikitina N., Pichugina D., Kuz’menko N.
PDF
(Eng)
Volume 90, Nº 6 (2016)
DFT study on oxidation of HS(CH2)mSH (m = 1–8) in oxidative desulfurization
Song Y., Song J., Zhao T., Chen C., He M., Du J.
PDF
(Eng)
Volume 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)
Volume 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., Yudina A., Tulibaeva G., Shul’ga Y., Ignatova A., Yarmolenko O.
PDF
(Eng)
Volume 91, Nº 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)
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