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

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

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

The electronic structures, geometries, and relative energies of some N2H2 and N2H2+ systems

1977 ◽  
Vol 55 (2) ◽  
pp. 350-354 ◽  
Author(s):  
N. Colin Baird ◽  
David A. Wernette
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Electronic Structures ◽  
Ground States ◽  
Heat Of Formation ◽  
Ionization Potentials ◽  
Basis Set ◽  
Relative Stabilities ◽  
Positive Ions

Ab initio calculations using the 4-31G basis set and extensive configuration interaction are reported for the 1Ag state of trans-diimide (1), the 3A″ and 1A1 states of 1,1-dihydrodiazine (2), and the ground states of the positive ions of these systems and of cis-diimide. In all cases the geometries have been optimized. The relative stabilities of these systems are discussed, with particular reference to the heat of formation of trans-1 and to the ionization potentials of 1 and 2.

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