Volume 58, Issue 7

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December 2017

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31 articles in this issue

Comparative characteristics of a tryptophan molecule in the gas phase and water
I. V. Krauklis
A. V. Tulub
A. A. Shtyrov
OriginalPaper 30 December 2017 Pages: 1263 - 1269
Study of a supramolecular structure of continental type petroleum asphaltenes
S. A. Shutkova
M. Yu. Dolomatov
OriginalPaper 30 December 2017 Pages: 1270 - 1274
Theoretical predictions on the structure and d-AO-based aromaticity of Re₃F ₃ ^2+/0/4− , Re₃F₃X⁺ (X = Li, Na, K), and Re₃F₃Y²⁺ (Y = Be, Mg, Ca) clusters
B. Jin
Q. Jin
F. K. Jin
OriginalPaper 30 December 2017 Pages: 1275 - 1285
Probing the electronic structure and aromaticity in W₃F ₃ ^+/− , W₃F₃X (X = Li, Na, K), AND W₃F₃Y⁺ (Y = Be, Mg, Ca) clusters
Q. Jin
B. Jin
F. K. Jin
OriginalPaper 30 December 2017 Pages: 1286 - 1295
Theoretical study of interactions between 1-alkyl-3-methyimidazolium tetrafluoroborate and dibenzothiophene: DFT, NBO, and AIM analysis
M. Niknam
M. Vatanparast
H. Shekaari
OriginalPaper 30 December 2017 Pages: 1296 - 1306
Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analysis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone
A. Valizadeh
R. Ghiasi
OriginalPaper 30 December 2017 Pages: 1307 - 1317
Nickel(II) complexes with cytosine and threonine: Synthesis and structure
D. V. Pugachev
N. Ya. Esina
V. N. Khrustalev
OriginalPaper 30 December 2017 Pages: 1318 - 1323
Computational study of osmabenzyne: The solvent effects on the structure and spectroscopic properties (IR, NMR)
F. Zafarnia
R. Ghiasi
S. Jamehbozorgi
OriginalPaper 30 December 2017 Pages: 1324 - 1331
Molecular structures, hirshfeld surface analysis, and spectroscopic properties of 6,8-dimethyl-3-(4-chlorophenyl)-7-oxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-one and 6,8-dimethyl-3-(4-chlorophenyl)-7-thioxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-one
A. Poursattar Marjani
M. R. Taghartapeh
Y. Kanani
OriginalPaper 30 December 2017 Pages: 1332 - 1340
Experimental and theoretical studies of diethyl 2-(ter-butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate using DFT calculations
S. Yahyaei
E. Vessally
M. Hashemi
OriginalPaper 30 December 2017 Pages: 1341 - 1349
Argon–water system at low temperatures
G. G. Malenkov
OriginalPaper 30 December 2017 Pages: 1350 - 1356
Composition and structure of hydrates of CH₃COOH molecules and CH₃CO₂⁻ anions in aqueous solutions
E. G. Tarakanova
G. V. Yukhnevich
OriginalPaper 30 December 2017 Pages: 1357 - 1367
Structure of a Na⁺ cation hydration shell on heating in a planar nanopore
S. V. Shevkunov
OriginalPaper 30 December 2017 Pages: 1368 - 1376
Molecular dynamics search for magic numbers for silver and copper clusters
V. M. Samsonov
S. A. Vasilyev
D. I. Rybakov
OriginalPaper 30 December 2017 Pages: 1377 - 1382
Characteristics of copper sulfide nanoparticles obtained in the copper sulfate–sodium thiosulfate system
K. S. Murasheva
S. V. Saikova
Yu. L. Mikhlin
OriginalPaper 30 December 2017 Pages: 1383 - 1390
Magnetic structural properties of maghemite nanoparticles obtained with the use of different stabilizers
T. A. Lastovina
A. P. Budnik
A. V. Soldatov
OriginalPaper 30 December 2017 Pages: 1391 - 1396
Temperature effect on the structure and characteristics of ZnS-based quantum dots
A. N. Kravtsova
A. P. Budnik
A. V. Soldatov
OriginalPaper 30 December 2017 Pages: 1397 - 1402
In situ analysis of the formation steps of gold nanoparticles by oleylamine reduction
M. V. Kirichkov
A. A. Guda
A. V. Soldatov
OriginalPaper 30 December 2017 Pages: 1403 - 1410
Crystal structure of Na₁₀[{Na(H₂O)H₂Nb₆O₁₉}₂(μ-H₂O)₂]·46H₂O
P. A. Abramov
M. N. Sokolov
OriginalPaper 30 December 2017 Pages: 1411 - 1417
QSAR study by the RASMS method of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors
J.-B. Tong
M. Bai
X. Zhao
OriginalPaper 30 December 2017 Pages: 1418 - 1426
Structure and thermal properties of (1,1,1-trifluoro-4-methyliminopentanoato-2) (cyclooctadiene-1,5)iridium(I)
K. I. Karakovskaya
E. S. Vikulova
N. B. Morozova
Brief Communications 30 December 2017 Pages: 1427 - 1431
Crystal structure of the (N,N′-bis[chromen-2,4-dione]-3-{2′-hydroxypropylenediamine-N,N′,O,O′}) (dimethylsulfoxide)copper(II) complex
L. D. Popov
I. N. Shcherbakov
G. G. Aleksandrov
OriginalPaper 30 December 2017 Pages: 1432 - 1435
Crystal structure of copper(II) fluoroindate(III) Cu(InF₄)₂·10H₂O
R. L. Davidovich
V. B. Logvinova
G. V. Shilov
OriginalPaper 30 December 2017 Pages: 1436 - 1439
A novel dinuclear Cu^II complex based on flexible bis(triazole): Synthesis, structure and physical properties
X.-J. Xu
X. Fang
J. Wang
OriginalPaper 30 December 2017 Pages: 1440 - 1442
[ZnEn₃]CrO₄ as a precursor of zinc chromite spinel
S. A. Gromilov
E. Yu. Gerasimov
A. V. Zadesenets
OriginalPaper 30 December 2017 Pages: 1443 - 1447
[NiEn₃]CrO₄: Structure, thermal properties, and pseudomorphism
S. P. Khranenko
V. Yu. Komarov
S. A. Gromilov
OriginalPaper 30 December 2017 Pages: 1448 - 1452
Crystal structure and thermal properties of N,N′-(2,2-dimethylpropylene)-bis(acetylacetoneiminato)palladium(II)
S. A. Cherkasov
E. S. Vikulova
N. B. Morozova
OriginalPaper 30 December 2017 Pages: 1453 - 1456
Characterization, crystal structure determination, and luminescent properties of [Pd(4,4′-bit)Cl₂]
A. Ebadi
S. Shojaei
OriginalPaper 30 December 2017 Pages: 1457 - 1463
Structure of a gadolinium coordination compound with acyldihydrazone of adipic acid and 3-methyl-1-phenyl-4-formylpyrazol-5-one
V. F. Shul′gin
O. V. Konnik
I. L. Eremenko
OriginalPaper 30 December 2017 Pages: 1464 - 1467
Crystal and molecular structure of methyl-(4-chlorophenyl)sulfone
S. N. Adamovich
A. N. Mirskova
V. S. Fundamensky
OriginalPaper 30 December 2017 Pages: 1468 - 1471
Unexpected C=N bond cleavage in H3salmp: Synthesis and structures of [LnNa(salmp)(sal)]₂·6EtOH (Ln = Sm, Er; H₃salmp = 2-bis(salicylidieneamino) methylphenol; sal = salicylaldehydato)
L. Li
F. Yuan
OriginalPaper 30 December 2017 Pages: 1472 - 1476

Volume 58, Issue 7

Comparative characteristics of a tryptophan molecule in the gas phase and water

Study of a supramolecular structure of continental type petroleum asphaltenes

Theoretical predictions on the structure and d-AO-based aromaticity of Re₃F ₃ ^2+/0/4− , Re₃F₃X⁺ (X = Li, Na, K), and Re₃F₃Y²⁺ (Y = Be, Mg, Ca) clusters

Probing the electronic structure and aromaticity in W₃F ₃ ^+/− , W₃F₃X (X = Li, Na, K), AND W₃F₃Y⁺ (Y = Be, Mg, Ca) clusters

Theoretical study of interactions between 1-alkyl-3-methyimidazolium tetrafluoroborate and dibenzothiophene: DFT, NBO, and AIM analysis

Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analysis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone

Nickel(II) complexes with cytosine and threonine: Synthesis and structure

Computational study of osmabenzyne: The solvent effects on the structure and spectroscopic properties (IR, NMR)

Molecular structures, hirshfeld surface analysis, and spectroscopic properties of 6,8-dimethyl-3-(4-chlorophenyl)-7-oxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-one and 6,8-dimethyl-3-(4-chlorophenyl)-7-thioxo-7,8-dihydropyrimido[4,5-c]pyridazin-5(6H)-one

Experimental and theoretical studies of diethyl 2-(ter-butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate using DFT calculations

Argon–water system at low temperatures

Composition and structure of hydrates of CH₃COOH molecules and CH₃CO₂⁻ anions in aqueous solutions

Structure of a Na⁺ cation hydration shell on heating in a planar nanopore

Molecular dynamics search for magic numbers for silver and copper clusters

Characteristics of copper sulfide nanoparticles obtained in the copper sulfate–sodium thiosulfate system

Magnetic structural properties of maghemite nanoparticles obtained with the use of different stabilizers

Temperature effect on the structure and characteristics of ZnS-based quantum dots

In situ analysis of the formation steps of gold nanoparticles by oleylamine reduction

Crystal structure of Na₁₀[{Na(H₂O)H₂Nb₆O₁₉}₂(μ-H₂O)₂]·46H₂O

QSAR study by the RASMS method of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors

Structure and thermal properties of (1,1,1-trifluoro-4-methyliminopentanoato-2) (cyclooctadiene-1,5)iridium(I)

Crystal structure of the (N,N′-bis[chromen-2,4-dione]-3-{2′-hydroxypropylenediamine-N,N′,O,O′}) (dimethylsulfoxide)copper(II) complex

Crystal structure of copper(II) fluoroindate(III) Cu(InF₄)₂·10H₂O

A novel dinuclear Cu^II complex based on flexible bis(triazole): Synthesis, structure and physical properties

[ZnEn₃]CrO₄ as a precursor of zinc chromite spinel

[NiEn₃]CrO₄: Structure, thermal properties, and pseudomorphism

Crystal structure and thermal properties of N,N′-(2,2-dimethylpropylene)-bis(acetylacetoneiminato)palladium(II)

Characterization, crystal structure determination, and luminescent properties of [Pd(4,4′-bit)Cl₂]

Structure of a gadolinium coordination compound with acyldihydrazone of adipic acid and 3-methyl-1-phenyl-4-formylpyrazol-5-one

Crystal and molecular structure of methyl-(4-chlorophenyl)sulfone

Unexpected C=N bond cleavage in H3salmp: Synthesis and structures of [LnNa(salmp)(sal)]₂·6EtOH (Ln = Sm, Er; H₃salmp = 2-bis(salicylidieneamino) methylphenol; sal = salicylaldehydato)

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