scholarly journals Relativity or aromaticity? A first-principles perspective of chemical shifts in osmabenzene and osmapentalene derivatives

2020 ◽  
Vol 22 (19) ◽  
pp. 10863-10869 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Jan Vícha ◽  
Abhik Ghosh
Keyword(s):  
Current Density ◽  
First Principles ◽  
Chemical Shifts ◽  
Induced Current ◽  
Aromatic System ◽  
System P

The topology of the magnetically induced current density in osmabenzene suggests that the molecule is a novel type of Craig–Möbius aromatic system.

Relating nucleus independent chemical shifts with integrated current density strengths

2021 ◽  
Author(s):  
Slavko Radenković ◽  
Slađana Đorđević
Keyword(s):  
Chemical Shift ◽  
Current Density ◽  
Chemical Shifts ◽  
The Other ◽  
Induced Current ◽  
Nucleus Independent Chemical Shift ◽  
Other Hand

Indices based on the nucleus independent chemical shift (NICS) are the most frequently used in analysis of magnetic aromaticity. The magnetically induced current density, on the other hand, is a...

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts

2011 ◽  
Vol 115 (15) ◽  
pp. 7755-7759 ◽  
Author(s):  
Mikhail Kibalchenko ◽  
Jonathan R. Yates ◽  
Carlo Massobrio ◽  
Alfredo Pasquarello
Keyword(s):  
First Principles ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Structural Composition

Magnetically-induced current density investigation in carbohelicenes and azahelicenes

2019 ◽  
Vol 21 (27) ◽  
pp. 14678-14691 ◽  
Author(s):  
Emna Cherni ◽  
Benoît Champagne ◽  
Sameh Ayadi ◽  
Vincent Liégeois
Keyword(s):  
Current Density ◽  
Induced Current

3D streamline plot of the current density (left) and total induced current (right) for [6]-helicene molecule.

scholarly journals Paramagnetic Pyrazolylborate Complexes Tp2M and Tp*2M: 1H, 13C, 11B, and 14N NMR Spectra and First-Principles Studies of Chemical Shifts

2020 ◽  
Vol 59 (13) ◽  
pp. 9294-9307
Author(s):  
Ari Pyykkönen ◽  
Robert Feher ◽  
Frank H. Köhler ◽  
Juha Vaara
Keyword(s):  
First Principles ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
14N Nmr

scholarly journals Rare-earth-doped TiO2 rutile as a promising ferromagnetic alloy for visible light absorption in solar cells: first principle insights

RSC Advances ◽  
2020 ◽  
Vol 10 (58) ◽  
pp. 35505-35515
Author(s):  
A. Fakhim Lamrani
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Spherical Wave ◽  
Full Potential ◽  
Ferromagnetic Alloy ◽  
Optoelectronic System ◽  
System P ◽  
Tio2 Rutile ◽  
Rare Earth Doped ◽  
Potential Use

The electronic structure and magneto-optic properties of TiO2 (rutile) doped with rare-earth elements are explored using a first-principles all-electron full-potential augmented spherical-wave method, to examine their potential use as a spintronic and optoelectronic system.

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