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

Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

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 Migration of Inhibitors of Tyre Rubbers

2008 ◽  
Vol 35 (3) ◽  
pp. 37-40
Author(s):  
E. A. Mukhutdinov ◽  
L. Kh. Karimova ◽  
A. A. Mukhutdinov
Keyword(s):  
Quantum Chemical ◽  
Chemical Modelling

Quantum chemical modelling of the heterogeneous electron transfer: from qualitative analysis to a polarization curve

2000 ◽  
Vol 45 (21) ◽  
pp. 3521-3536 ◽  
Author(s):  
Renat R. Nazmutdinov ◽  
Galina A. Tsirlina ◽  
Oleg A. Petrii ◽  
Yurij I. Kharkats ◽  
Alexander M. Kuznetsov
Keyword(s):  
Electron Transfer ◽  
Qualitative Analysis ◽  
Polarization Curve ◽  
Quantum Chemical ◽  
Heterogeneous Electron Transfer ◽  
Chemical Modelling

Quantum chemical modelling of ‘green’ luminescence in self activated perovskite-type oxides

2003 ◽  
Vol 126 (5) ◽  
pp. 301-304 ◽  
Author(s):  
R.I. Eglitis ◽  
V.A. Trepakov ◽  
S.E. Kapphan ◽  
G. Borstel
Keyword(s):  
Quantum Chemical ◽  
Green Luminescence ◽  
Chemical Modelling ◽  
Perovskite Type
Sign in / Sign up

Export Citation Format

Share Document