scholarly journals Computational study of electron transport in [FeFe] hydrogenase enzymes

2021 ◽  
Author(s):  
Rakesh Puthenkalathil ◽  
Bernd Ensing
Keyword(s):  
Electron Transport ◽  
Computational Study ◽  
Hydrogenase Enzymes

scholarly journals Transport properties of electron small polarons in a V2O5 cathode of Li-ion batteries: a computational study

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19483-19494 ◽  
Author(s):  
Panuwat Watthaisong ◽  
Sirichok Jungthawan ◽  
Pussana Hirunsit ◽  
Suwit Suthirakun
Keyword(s):  
Electron Transport ◽  
Transport Properties ◽  
First Principles ◽  
Computational Study ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Small Polarons

Mechanisms and properties of the electron transport at the V2O5 cathode of Li-ion batteries were studied by means of first-principles computations.

scholarly journals Electron transport in crystalline PCBM-like fullerene derivatives: a comparative computational study

2014 ◽  
Vol 2 (35) ◽  
pp. 7313-7325 ◽  
Author(s):  
Julien Idé ◽  
Daniele Fazzi ◽  
Mosé Casalegno ◽  
Stefano Valdo Meille ◽  
Guido Raos
Keyword(s):  
Electron Transport ◽  
Charge Transport ◽  
Computational Analysis ◽  
Computational Study ◽  
Three Dimensional ◽  
Transport Networks ◽  
Fullerene Derivatives

We present a computational analysis of electron transport within several crystalline fullerene derivatives. Different polymorphs are characterized by one-, two- or three-dimensional charge transport networks.

scholarly journals Evaluation of Recommended Cross Sections for the Simulation of Electron Tracks in Water

Atoms ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 98
Author(s):  
Adrián García-Abenza ◽  
Ana I. Lozano ◽  
Juan C. Oller ◽  
Francisco Blanco ◽  
Jimena D. Gorfinkiel ◽  
...  
Keyword(s):  
Experimental Data ◽  
Monte Carlo ◽  
Electron Transport ◽  
Electron Scattering ◽  
Cross Sections ◽  
Computational Study ◽  
Monte Carlo Code ◽  
Gas Cell ◽  
Magnetically Confined ◽  
Insight Into

The accuracy of the most recent recommended cross sections dataset for electron scattering from gaseous H2O (J. Phys. Chem. Ref. Data 2021, 50, 023103) is probed in a joint experimental and computational study. Simulations of the magnetically confined electron transport through a gas cell containing H2O for different beam energies (3, 10 and 70 eV) and pressures (2.5 to 20.0 mTorr) have been performed by using a specifically designed Monte Carlo code. The simulated results have been compared with the corresponding experimental data as well as with simulations performed with Geant4DNA. The comparison made between the experiment and simulation provides insight into possible improvement of the recommended dataset.

The role of ligands in electron transport in nanocrystal solids

Nanoscale ◽  
2020 ◽  
Vol 12 (45) ◽  
pp. 23028-23035
Author(s):  
Artem R. Khabibullin ◽  
Alexander L. Efros ◽  
Steven C. Erwin
Keyword(s):  
Electron Transport ◽  
Theoretical Modeling

Theoretical modeling of wavefunction overlap in nanocrystal solids elucidates the important role played by ligands in electron transport.

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