Journal of Structural Chemistry
ISSN 0022-4766 (Print)
ISSN 1573-8779 (Online)
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Keywords
DFT
NMR
Schiff base
X-ray diffraction
XPS
coordination polymer
crystal chemistry
crystal structure
crystallographic analysis
density functional theory
electronic structure
graphene
hydrogen bond
hydrogen bonds
molecular dynamics
molecular structure
quantum chemical calculations
single crystal X-ray diffraction analysis
structure
synchrotron radiation
synthesis
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Keywords
DFT
NMR
Schiff base
X-ray diffraction
XPS
coordination polymer
crystal chemistry
crystal structure
crystallographic analysis
density functional theory
electronic structure
graphene
hydrogen bond
hydrogen bonds
molecular dynamics
molecular structure
quantum chemical calculations
single crystal X-ray diffraction analysis
structure
synchrotron radiation
synthesis
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Author Details
Author Details
Shein, I. R.
Issue
Section
Title
File
Vol 57, No 2 (2016)
Article
Electronic structure and formation energies of nonstoichiometric dichalcogenides M
x
X
2–
y
(М = Nb, Mo, W; X = Se, Te)
Vol 57, No 4 (2016)
Brief Communications
Electronic structure of non-stoichiometric ZrCuSiAs-like layered LaZnAsO
1–δ
compositions: FLAPW-GGA modeling
Vol 57, No 4 (2016)
Brief Communications
Molecular dynamics simulations of defect formation in thin graphite films using the density functional tight-binding method
Vol 57, No 8 (2016)
Article
Pressure-induced zircon to monazite phase transition in Y
1–
х
La
х
PO
4
: First-principles calculations
Vol 59, No 2 (2018)
Article
Structure and Thermodynamic Characteristics of Impurity Centers in Lithium-Doped Cadmium Oxide: an
Ab Initio
Paw-Study
Vol 60, No 12 (2019)
Article
Structural and Electronic Properties and Chemical Bonding in Layered 1111-Oxyarsenides LaRhAsO and LaIrAsO: AB Initio Simulation
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