Ab initio calculations on energetics and electronic structures of cubic Mg3MNi2 (M = Al, Ti, Mn) hydrogen storage alloys

2011 ◽  
Vol 36 (22) ◽  
pp. 14477-14483 ◽  
Author(s):  
J. Zhang ◽  
Y.N. Huang ◽  
C. Mao ◽  
P. Peng ◽  
Y.M. Shao ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures ◽  
Hydrogen Storage Alloys

Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations

2015 ◽  
Vol 8 (4) ◽  
pp. 045802 ◽  
Author(s):  
Shuai-Wei Fan ◽  
Wei-Bin Li ◽  
Xiao-Ning Huang ◽  
Zong-Bao Li ◽  
Li-qing Pan
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures

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

Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3) n (n = 2–7) Clusters by Ab Initio Calculations

2011 ◽  
Vol 23 (2) ◽  
pp. 203-219 ◽  
Author(s):  
Víctor M. Rosas-García ◽  
Isabel del Carmen Sáenz-Tavera ◽  
David E. Cantú-Morales
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures ◽  
Amorphous Structure

Ab initio calculations on hydrogen storage in porous carbons

2005 ◽  
Vol 30 (4) ◽  
pp. 385-391
Author(s):  
Olivier Maresca ◽  
Francis Marinelli ◽  
Roland JM Pellenq ◽  
Laurent Duclaux ◽  
Philippe Azais ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Porous Carbons
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