- -
1960 .
60
-
..
RBO3
: , ,
,
.., .., ..,
Bernhardt E., ..
-
: ,
, ,
,
-
Monajjemi M.
A comparison of
NH5 2+ and CH5 + ions
and deuterated variants of
deuterated variants
Real or artefactual rotation?
Keywords: quantum rotation,
748
2+
NH (5 )Dxx :
NH5 2 ion, CH 5 ion,
Dehghan F., Mohammadi-Manesh H., Loghavi M.M.
Investigation of lithium-ion diffusion in LiCoPO4
cathode material by molecular dynamics simulation
Keywords: molecular dynamics simulation, lithium-ion, battery,
diffusion, LiCoPO4, radial distribution function
761
726
713
- 12
5, 2019
2019
Стр.2
Mahmoudzadeh G., Ghiasi R., Pasdar H.
Computational investigation
of the pseudo Jahn–Teller effect
on the structure and chemical properties
of perhaloethene anions
Keywords: perhaloethene anions,
pseudo Jahn–Teller effect (PJTE), symmetry breaking phenomena,
vibronic coupling constant, natural bond analysis (NBO)
Nasrolahi M., Ghiasi R., Shafiee F.
Stability, electronic, and structural features
of the conformers
of 2-methyl-1,3,2-diheterophosphinane 2-oxide
(heteroatom = O, S, Se):
DFT and NBO investigations
Keywords: 2-methyl-1,3,2-diheterophosphinane 2-oxide,
hyperconjugative anomeric effect, natural bond orbital analysis,
DFT calculation
Rafat R., Nowroozi A.
Competition between the intramolecular
hydrogen bond
and the -electron delocalization
in some of the RAHB systems:
A theoretical study
Keywords: intramolecular hydrogen bond,
-electron delocalization, atoms in molecules,
natural bond orbital
796
.., .., .., ..,
.., .., ..,
..
aFe2O4–h-Fe2O3
: ,
,
,
Yu X.L., Deng J.Y., Chen J.F., Yang H.Q.
Prediction of 13C NMR chemical shifts
of quinolone derivatives based
on DFT calculations
Keywords: 13C NMR chemical shifts, DFT,
complete set of descriptors, genetic algorithm, MLR, SVM
806
788
779
770
Стр.3
-
.., .., ..,
.., .., .C.,
.., ..
[NiEn3]MoO4:
: ,
-, -,
- ,
, ,
.., .., ..,
.-., ..
SmCaCo1–xFexO4– Sm0.9Ca1.1Fe1–yCoyO4–
: ,
–, ,
, ,
.., .., ..,
..
(NH4)2VO(SO4)2 · H2O
: (IV),
, ,
Zhang C., Tao J.-Q., Wang J.
Crystal structure and luminescent property
of a new two-dimensional polymer based
on 1,4-bis(4-(imidazole-1-yl)benzyl)piperazine
Keywords: coordination polymer, two-dimensional layer,
1,4-bis(4-(imidazole-1-yl)benzyl)piperazine,
5-tert-butyl isophthalic acid, luminescent property
Qadir A.M., Dege N.
Synthesis and crystal structure of nickel(II) and zinc(II)
complexes with o-propylxanthate
and N,N,N',N'-tetramethylethylenediamine
Keywords: xanthate, complex, X-ray, Zn(II), synthesis
.., .., ..,
.., ..
-1,4-
: , ,
- , ,
849
844
838
830
823
814
Стр.4
.., .., ..,
..
857
2,5-
: , ,
,
Al-Hajji L.
A comparative study on the zinc metatitanate
microstructure by ball milling and solvothermal
approaches
Keywords: heterogeneous, mechanical, ZnO, TiO2,
nanocomposite, XRD, HR-TEM
-
Yang Y.-Y., Yang J.-H., Wang D.
Three new metal-organic coordination complexes:
Crystal structures and anticancer activity
in multiple myeloma
Keywords: metal-organic coordination complexes, single-crystal,
human tumor cells
Abdolhi N., Aghaei M., Soltani A., Mighani H.,
Ghaemi E.A., Javan M.B., Khalaji A.D., Sharbati S.,
Shafipour M., Balakheyli H.
Synthesis and antibacterial activities of novel Hg(II)
and Zn(II) complexes of bis(thiosemicarbazone)
acenaphthenequinone loaded to MWCNTs
Keywords: MWCNT, bis(thiosemicarbazone), functionalization,
thermal stability, antibacterial activity
—
878
871
864
© , 2019
©
. .. , 2019
©
, 2019
Стр.5