scholarly journals The quantum-chemical modelling of structure and spectral characteristics for molecular complexes in pentaplast-terlon system

2017 ◽  
Vol 11 (4) ◽  
pp. 405-409
Author(s):  
Аndrey Tokar ◽  
◽  
Elena Synchuk ◽  
Olga Chigvintseva ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Spectral Characteristics ◽  
Molecular Complexes ◽  
Chemical Modelling

scholarly journals Молекулярные комплексы глицина с катионами H-=SUP=-+-=/SUP=-, Ca-=SUP=-2+-=/SUP=- и фосфиноксидом H-=SUB=-3-=/SUB=-PO

2021 ◽  
Vol 47 (3) ◽  
pp. 44
Author(s):  
Е.Ю. Тупикина ◽  
С.Г. Ястребов
Keyword(s):  
Amino Acids ◽  
Hydrogen Bond ◽  
Phosphine Oxide ◽  
Free Amino Acids ◽  
Quantum Chemical ◽  
Free Amino ◽  
Molecular Complexes ◽  
Calcium Cations ◽  
Chemical Modelling

The paper presents results of quantum-chemical modelling of two types of molecular complexes of glycine with phosphine oxide H3PO interacting through a proton or a Ca2 + cation. It demonstrates that the formation of a glycine-Ca2 + - phosphine oxide complex is energetically more favourable than the origination of an aggregate assembling with a hydrogen bond. The results obtained allow us to hope for the use of free amino acids to reduce the concentration of calcium cations in areas damaged by calcifications.

Quantum chemical study of the spectral characteristics of fluorescein dyes bound to chitosan

2021 ◽  
Author(s):  
Anastasia Rogova ◽  
Marina Gerasimova ◽  
Felix Tomilin ◽  
Evgenia Slyusareva
Keyword(s):  
Quantum Chemical ◽  
Spectral Characteristics ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Fluorescein Dyes

Biosynthesis of Nitric Oxide—Quantum Chemical Modelling of Nω-Hydroxy-l-arginine Formation

1997 ◽  
Vol 3 (4) ◽  
pp. 609-613 ◽  
Author(s):  
Ewa Wasielewska ◽  
Malgorzata Witko ◽  
Grażyna Stochel ◽  
Zofia Stasicka
Keyword(s):  
Nitric Oxide ◽  
Quantum Chemical ◽  
Chemical Modelling

scholarly journals A new chemical compound with an unusual ratio of number of carbon and nitrogen atoms – C(N12): quantum-chemical modelling

RSC Advances ◽  
2021 ◽  
Vol 11 (57) ◽  
pp. 35974-35981
Author(s):  
Denis V. Chachkov ◽  
Oleg V. Mikhailov
Keyword(s):  
Chemical Compound ◽  
Quantum Chemical ◽  
Nitrogen Compounds ◽  
Carbon And Nitrogen ◽  
Chemical Modelling ◽  
Carbon Nitrogen Ratio ◽  
Nitrogen Ratio

The possibility of the existence of tetracyclic carbon–nitrogen compounds having the unusual carbon : nitrogen ratio 1 : 12, which is unknown for these elements at the present, was shown.

Quantum chemical modelling of perovskite solid solutions

2000 ◽  
Vol 12 (26) ◽  
pp. L431-L434 ◽  
Author(s):  
R I Eglitis ◽  
E A Kotomin ◽  
G Borstel
Keyword(s):  
Solid Solutions ◽  
Quantum Chemical ◽  
Chemical Modelling

Quantum-chemical modelling of the structural change of water due to its interaction with nanographene

2009 ◽  
Vol 47 (6) ◽  
pp. 599-606 ◽  
Author(s):  
G. Forte ◽  
A. Grassi ◽  
G.M. Lombardo ◽  
G.G.N. Angilella ◽  
N.H. March ◽  
...  
Keyword(s):  
Structural Change ◽  
Quantum Chemical ◽  
Chemical Modelling
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