scholarly journals Bias-dependent diffusion of a H2O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble

2021 ◽  
Vol 5 (6) ◽  
Author(s):  
Satoshi Hagiwara ◽  
Chunping Hu ◽  
Satomichi Nishihara ◽  
Minoru Otani
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Grand Canonical ◽  
First Principles Method

scholarly journals Electrochemistry from first-principles in the grand canonical ensemble

2021 ◽  
Vol 155 (2) ◽  
pp. 024114
Author(s):  
Arihant Bhandari ◽  
Chao Peng ◽  
Jacek Dziedzic ◽  
Lucian Anton ◽  
John R. Owen ◽  
...  
Keyword(s):  
First Principles ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Grand Canonical

scholarly journals Phase diagram of brittle fracture in the semi-grand-canonical ensemble

2021 ◽  
Vol 103 (1) ◽  
Author(s):  
T. Mulla ◽  
S. Moeini ◽  
K. Ioannidou ◽  
R. J.-M. Pellenq ◽  
F.-J. Ulm
Keyword(s):  
Phase Diagram ◽  
Brittle Fracture ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Grand Canonical
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