- -
1960 .
60
-
.., .., - ..,
.., .., ..
-
,
:
: (IV), (II), (II),
(II), (II), , , , ,
, ,
, ,
-
Massoud R.A., Makhyoun M.A.
Theoretical study of the interaction of ethanol
with the (3, 5-dimethylpyrazole-N2) (N-salicylidenephenylalaninato-O,N,O')copper(II)
complex
Keywords: DFT methods, energy scan curve, ethanol adduct
Soltani A., Mashkoor R., Khalaji A.D., Raz S.G., Ghoran S.H.,
Dusek M., Fejfarova K., Kanani Y.
Synthesis, characterization, crystal structure,
and DFT study
of 4-bromo-2-(4,6-dichloro-phenylimino)-phenol
Keywords: Schiff base, single crystal, DFT calculation,
electronic structure, NMR
Dimitrov B.H., Bakalska R.I., Delchev V.B.
Phototautomerism of isocytosine in a water medium:
Theoretical and experimental study
Keywords: conical intersections, isocytosine, phototautomerism,
TDDFT calculations
937
929
921
893
- 12
6, 2019
2019
Стр.2
948
.., .., .., ..,
.., .., .., ..,
.., .., ..,
..
-
N---
: - , ,
- N---,
(II), , DFT, NEXAFS
C .., .., ..,
.., .., ..,
.., .., ..
Pt/Al2O3 NH3
: , Pt/Al2O3,
, ,
, , ,
,
.., .., .., ..,
..
1-
: 1-, ,
,
.., ..
,
: - ,
, , ,
,
-
.., .., ..,
.., .., .., ..,
..
h-Cs2Mo2-xWxO7
: , , , , ,
, , , ,
.., .., ..,
..
C
((CH3)2NH2)7[P2W17NbO62]
: , , -,
1002
993
983
973
959
Стр.3
Artem’ev A.V., Beresin A.S., Bagryanskaya I.Y.
1008
Synthesis, structure and emission properties
of [Cu2(2-I)2L4] complex based on 2-(methylthio)pyrazine
Keywords: copper(I), pyrazines, sulfide ligands, photoluminescence,
crystal structure
.., .., .., ..,
.., .., ..
()
2-(2-)
: 2-(2-), 1,2,4-,
, ,
.., .., ..,
.., ..
4--3(2)-
1
: 4--3(2H)-,
, - 1
Das A.
Experimental and theoretical studies on molecular
structures, nanostructural features and photophysical
properties of 5-amino-1-alkylimidazole-4-carboxamide
compounds
Keywords: 1-alkylAICA, DFT calculations, TDDFT study,
nanostructural property, photophysical study
Tanhaei R., Ali Beyramabadi S., Behmadi H.
Geometry, tautomerism and non-covalent interaction
of the bentiromide with a carbon nanotube and -Fe2O3
nanoparticles:
A quantum mechanical study
Keywords: bentiromide, drug, DFT, tautomerization,
-Fe2O3 nanoparticle, carbon nanotube
—
1049
1031
1020
1013
© , 2019
©
. .. , 2019
©
, 2019
Стр.4