Ab Initio Modelling of Interfacial Electrochemical Properties: Beyond Implicit Solvation Limitations

2021 ◽  
Author(s):  
Arthur Hagopian ◽  
Aurélie Falcone ◽  
Mouna Ben Yahia ◽  
Jean-Sebastien Filhol
Keyword(s):  
Electrochemical Properties ◽  
Ab Initio ◽  
Implicit Solvation

Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2

2020 ◽  
Vol 288 ◽  
pp. 121383
Author(s):  
Lei Wu ◽  
Xin-Rui Cao ◽  
Shun-Qing Wu ◽  
Yong Yang ◽  
Zi-Zhong Zhu
Keyword(s):  
Ab Initio Calculations ◽  
Electrochemical Properties ◽  
Ab Initio ◽  
Electronic Structures

Structures and infrared spectra of calcium phosphate clusters by ab initio methods with implicit solvation models

2018 ◽  
Vol 20 (1) ◽  
pp. 345-356 ◽  
Author(s):  
Tzu-Jen Lin ◽  
Cheng-Chau Chiu
Keyword(s):  
Calcium Phosphate ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Ab Initio Methods ◽  
Implicit Solvation ◽  
Solvation Models ◽  
Stable Structures

We found alternative stable structures of Ca9(PO4)6 other than Posner's cluster in water.

scholarly journals Synthesis, characterization and ab initio study of WO3 nanocubes with peculiar electrochemical properties

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. K. H. Bashir ◽  
R. Morad ◽  
A. C. Nwanya ◽  
M. Akbari ◽  
J. Sackey ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Ab Initio Electrochemical Properties of Electrode Surfaces

2010 ◽  
pp. 415-431 ◽  
Author(s):  
Ismaila Dabo ◽  
Yanli Li ◽  
Nicéphore Bonnet ◽  
Nicola Marzari
Keyword(s):  
Electrochemical Properties ◽  
Ab Initio ◽  
Electrode Surfaces
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