ab initio electronic structure
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scholarly journals Fully ab initio electronic structure of Ca2RuO4

2021 ◽  
Vol 104 (19) ◽  
Author(s):  
Francesco Petocchi ◽  
Viktor Christiansson ◽  
Philipp Werner
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Electronic Structure

scholarly journals Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study

2020 ◽  
Vol 59 (18) ◽  
pp. 13190-13200
Author(s):  
Emil Damgaard-Møller ◽  
Lennard Krause ◽  
Helene Lassen ◽  
Lorraine A. Malaspina ◽  
Simon Grabowsky ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Anisotropy ◽  
Charge Density ◽  
Ab Initio ◽  
Structure Study ◽  
Molecular Compound ◽  
Compound A ◽  
A Charge ◽  
Ab Initio Electronic Structure

scholarly journals Ab initio electronic structure and prospects for the formation of ultracold calcium–alkali-metal-atom molecular ions

2020 ◽  
Vol 22 (7) ◽  
pp. 073015 ◽  
Author(s):  
Wissem Zrafi ◽  
Hela Ladjimi ◽  
Halima Said ◽  
Hamid Berriche ◽  
Michał Tomza
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Ab Initio ◽  
Metal Atom ◽  
Alkali Metal Atom ◽  
Molecular Ions ◽  
Ab Initio Electronic Structure

scholarly journals Ab initio electronic structure of the Sr2 + molecular ion

2020 ◽  
Vol 53 (13) ◽  
pp. 135303
Author(s):  
Michał Śmiałkowski ◽  
Tatiana Korona ◽  
Michał Tomza
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Ion ◽  
Ab Initio Electronic Structure
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