Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities

2017 ◽  
Vol 39 (1) ◽  
pp. 52-60 ◽  
Author(s):  
Luis Alvarez-Thon ◽  
Liliana Mammino
Keyword(s):  
Gas Phase ◽  
Diatomic Molecules ◽  
Induced Current ◽  
Current Densities

scholarly journals Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

2018 ◽  
Vol 20 (48) ◽  
pp. 30239-30246 ◽  
Author(s):  
R. R. Valiev ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Perturbation Theory ◽  
Magnetic Dipole ◽  
Electronic Spectra ◽  
Second Order ◽  
Induced Current ◽  
Current Densities ◽  
Magnetic Dipole Transitions ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms.

scholarly journals Predicting the degree of aromaticity of novel carbaporphyrinoids

2015 ◽  
Vol 17 (21) ◽  
pp. 14215-14222 ◽  
Author(s):  
Rashid R. Valiev ◽  
Heike Fliegl ◽  
Dage Sundholm
Keyword(s):  
Induced Current ◽  
Degree Of Aromaticity ◽  
Current Densities

Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current (GIMIC) method.

scholarly journals Water Activity Regulates CO2 Reduction in Gas-Diffusion Electrodes

2021 ◽  
Author(s):  
Nathan Nesbitt ◽  
Wilson Smith
Keyword(s):  
Gas Phase ◽  
Paradigm Shift ◽  
Reaction Rate ◽  
Co2 Reduction ◽  
Gas Diffusion ◽  
Equilibrium Potential ◽  
Gas Diffusion Electrodes ◽  
Reaction Thermodynamics ◽  
Current Densities ◽  
Reaction Equilibrium

<p>Electrochemical CO<sub>2</sub> reduction has recently reached current densities as high as 1 A cm<sup>-2</sup>, enabled by improving diffusion of CO<sub>2</sub> from the gas phase to the electrocatalyst by use of gas-diffusion electrodes (GDEs) and by improving electrolyte ionic conductivity with concentrated hydroxide electrolytes (7 M KOH). Despite such high solute concentrations, the dilute electrolyte assumption is commonly used to evaluate the thermodynamics of the system, specifically reaction equilibrium potential and reaction rate expression. Here we establish a paradigm shift by demonstrating how to properly include the activity of water and solutes and highlighting corrections to associated reaction thermodynamics.</p>

Magnetically induced current density in triple-layered beryllium–boron clusters

2019 ◽  
Vol 21 (13) ◽  
pp. 7105-7114 ◽  
Author(s):  
Slađana Đorđević ◽  
Slavko Radenković
Keyword(s):  
Current Density ◽  
Induced Current ◽  
Boron Clusters ◽  
Aromatic Character ◽  
Current Densities

Magnetically induced current densities reveal the double aromatic character of the examined Be–B clusters.

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