NICS‐ XY ‐Scan Predictions of Local, Semi‐Global, and Global Ring Currents in Annulated Pentalene and s‐Indacene Cores Compared to First‐Principles Current Density Maps

ChemPhysChem ◽  
2019 ◽  
Vol 21 (1) ◽  
pp. 65-82 ◽  
Author(s):  
Amnon Stanger ◽  
Guglielmo Monaco ◽  
Riccardo Zanasi
2021 ◽  
Author(s):  
Mohammadali Beheshti

Electro-mechanical disorders in cardiac function result in arrhythmias. Due to the non-stationary nature of these arrhythmias and, owing to lethality associated with certain type of arrhythmias, they are challenging to study. Most of the existing studies are limited in that they extract electrical activity from surface intracardiac electrical activity, either through the use of electrical or optical mapping. One way of studying current pathways inside and through biological tissues is by using Magnetic Resonance Imaging (MRI) based Low Frequency Current Density Imaging (LFCDI). For the first time CDI was used to study ex-vivo beating hearts in different cardiac states. It should be said that; this approach involves heavy logistical and procedural complexity, hence, it would be beneficial to adapt existing electrophysiological computer models to investigate and simulate current density maps specific to studying cardiac function. In achieving this, the proposed work presents an approach to model the current density maps in 3D and study the current distributions in different electrophysiological states of the heart. The structural and fiber orientation of the heart used in this study were extracted using MRI-based Diffusion Tensor Imaging. The monodomain and bidomain Aliev-Panfilov electrophysiological models were used for CDI modeling, and the results indicate that different states were distinguishable using range and correlation of simulated current density maps. The obtained results through modeling were corroborated with actual experimental CDI data from porcine hearts. Individually and comparatively, the experimental and simulation results for various states have the same trend in terms of variations (trend correlation coefficients ≥ 0.98) and state correlations (trend correlation coefficients ≥ 0.89). The results also show that the root mean square (RMS) error in average range ratios between bidomain CDI model results and real CDI data is 0.1972 and the RMS error in state correlations between bidomain CDI model results and real CDI data is 0.2833. These results indicate, as expected, the proposed bidomain model simulation of CDI corroborates well with experimental data and can serve as a valuable tool for studying lethal cardiac arrhythmias under different simulation conditions that are otherwise not possible or difficult in a real-world experimental setup.


2021 ◽  
Author(s):  
Mohammadali Beheshti

Electro-mechanical disorders in cardiac function result in arrhythmias. Due to the non-stationary nature of these arrhythmias and, owing to lethality associated with certain type of arrhythmias, they are challenging to study. Most of the existing studies are limited in that they extract electrical activity from surface intracardiac electrical activity, either through the use of electrical or optical mapping. One way of studying current pathways inside and through biological tissues is by using Magnetic Resonance Imaging (MRI) based Low Frequency Current Density Imaging (LFCDI). For the first time CDI was used to study ex-vivo beating hearts in different cardiac states. It should be said that; this approach involves heavy logistical and procedural complexity, hence, it would be beneficial to adapt existing electrophysiological computer models to investigate and simulate current density maps specific to studying cardiac function. In achieving this, the proposed work presents an approach to model the current density maps in 3D and study the current distributions in different electrophysiological states of the heart. The structural and fiber orientation of the heart used in this study were extracted using MRI-based Diffusion Tensor Imaging. The monodomain and bidomain Aliev-Panfilov electrophysiological models were used for CDI modeling, and the results indicate that different states were distinguishable using range and correlation of simulated current density maps. The obtained results through modeling were corroborated with actual experimental CDI data from porcine hearts. Individually and comparatively, the experimental and simulation results for various states have the same trend in terms of variations (trend correlation coefficients ≥ 0.98) and state correlations (trend correlation coefficients ≥ 0.89). The results also show that the root mean square (RMS) error in average range ratios between bidomain CDI model results and real CDI data is 0.1972 and the RMS error in state correlations between bidomain CDI model results and real CDI data is 0.2833. These results indicate, as expected, the proposed bidomain model simulation of CDI corroborates well with experimental data and can serve as a valuable tool for studying lethal cardiac arrhythmias under different simulation conditions that are otherwise not possible or difficult in a real-world experimental setup.


2020 ◽  
Vol 22 (19) ◽  
pp. 10863-10869 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Jan Vícha ◽  
Abhik Ghosh

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


2008 ◽  
Vol 21 (2) ◽  
pp. 112-127 ◽  
Author(s):  
Ludovico Minati ◽  
Cristina Rosazza ◽  
Ileana Zucca ◽  
Ludovico D’Incerti ◽  
Vidmer Scaioli ◽  
...  

Author(s):  
Rashid R. Valiev ◽  
Theo Kurtén ◽  
Lenara Valiulina ◽  
Sergey Yu. Ketkov ◽  
Victor Cherepanov ◽  
...  

The magnetically induced current-density susceptibility tensor (CDT) of the lowest singlet and triplet states of the metallocenothiaporphyrins, where the metal is V, Cr, Mn, Fe, Co, Ni, Mo, Tc, Ru,...


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