- -
1960 .
60
-
-
-
..
-
: , ,
- , ,
Zhang L., Wang Q.
Binding mode of malonic acid on IrO2 surface
Keywords: anchoring group, DFT, water splitting
Ghasemi A.S., Ashrafi F., Babanejad S.A., Elyasi A.
Studying physicochemical properties of anti-cancer drug,
Gemcitabine, on the surface of Al doped C60 and C70
fullerenes:
A computational DFT
Keywords: anti-cancer drug, gemcitabine, fullerenes, HOMO energy,
LUMO energy
El Guerdaoui A., Tijar R., Bourjila M., El Merbouh B.,
El Bouzaidi R.D., El Gridani A.
Conformational space analysis
of N-formyl-L-phenylalanine-N-amide protected amino acid:
Effects of intramolecular basis set superposition error
Keywords: genetic algorithm, L-phenylalanine, DFT calculation,
potential energy surface, basis set superposition error, protein data bank
Zeyrek C.T., Tümer Y., Kiraz A., Demir N., Yapar G.,
Boyaciolu B., Yldz M., Ünver H., Elmali A.
DFT calculation, molecular docking, biological activity
and crystal structure
of (E)-2-((4-tert-butylbenzylimino)methyl)-4-methoxyphenol
Keywords: Schiff base, DFT, molecular docking, antimutagenicity,
CT-DNA
37
25
11
17
5
- 12
1, 2019
2019
Стр.2
49
.., .., ..,
..
M–Au/ (M = Pd, Ag, Cu)
: , , ,
.., .., ..,
.., .., ..,
..
(II)
: , ,
, ,
,
.., ..
: , , ,
, ,
, ,
..
(H2O)n
: , ,
, ,
-
.., .., ..
–
,
: –,
, ,
, , , , ,
,
.., .., .., ..,
.H., .., ..,
.., ..
-(-(IV))--(IV)
Na8[(VO)2(-O)2
{(VO)3-N(CH2PO3)3}2] · 20H2O
:
87
81
64
58
71
Стр.3
.., .., ..,
.., .., .., ..
98
: ,
,
.., ., ., ..
[M(NH3)6]4[{M(NH3)2}{Re3Mo3Se8(CN)6}2]·15H2O
(M = Co, Ni)
: , , ,
,
Zhang C., Wang J.
Synthesis, crystal structure and magnetic property
of a one-dimensional Co(II) coordination polymer
based on 1,1'-(2,2'-oxybis(ethane-2,1-diyl))bis(1H-1,2,4triazole)
Keywords:
Co(II) complex,
1,1'-(2,2'-oxybis(ethane-2,1-diyl))bis(1H-1,2,4-triazole),
crystal structure, one-dimensional chain
.., .., ..,
.., ..
(2-)(2,2-)(II)
: (II), ,
2,2'-, , ,
Dubey R.P., Patel U.H.
Crystal structure of silver complex
of sulfaquinoxaline with secondary ligand pyridine
Keywords: Ag complex, sulfaquinoxaline, crystal structure, MIC,
pyridine
Siero L., Czylkowska A., Raducka A.
Crystal structure and thermoanalytical study
of neodymium(III) complex with 2,4'-bipyridyne
Keywords: 2,4'-bipyridine, neodymium aqua-complex,
9-coordinate geometry, X-ray structure analysis,
translational pseudosymmetry, thermal decomposition
Wang G.-F., Sun S.-W.
A zinc coordination polymer assembled from bis(4-(1Himidazol-1-yl)phenyl)methanone
and phthalic acid:
Synthesis, structural characterization, and fluorescent
properties
Keywords: N-donor ligand, zinc complex, crystal structure,
coordination polymer, fluorescent properties
Odame F., Hosten E., Betz R., Tshentu Z.R.
Characterization and computational studies
of 2-(benzamido)thiazol-5-yl benzoate
Keywords: synthesis, thiazole, benzoyl chloride, HOMOLUMO,
frontier orbitals
143
138
131
124
118
114
106
Стр.4
.., - .., ..,
..
N7,N16-(S-1-)-1,4,10,13-7,16--7,16-
: , ,
, -, , ,
Celepci D.B., Korkmaz N., Astley S.T., Aygün M.
Synthesis and structural characterizaton of two novel
copper(II) Schiff base complexes and their water-containing
supramolecular structures
Keywords: copper(II) complexes, crystal structure, Schiff bases,
hydrogen bonding, supramolecular structure
Khan S.A., Khan E., Noor A., Schwarz S.
Palladium(II) complexes based on N,S-donor ligands:
Synthesis, molecular structures
Keywords: phenyl(chloro)dithioformate,
phenyl(pyrazol-1-carbodithioate) derivatives, N,S ligands,
palladacycles, DFT calculations
—
166
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150
© , 2019
©
. .. , 2019
©
, 2019
Стр.5