Ab Initio prediction of possible crystal structures for general organic molecules

1992 ◽  
Vol 13 (10) ◽  
pp. 1171-1183 ◽  
Author(s):  
H.R. Karfunkel ◽  
R.J. Gdanitz
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Organic Molecules ◽  
Ab Initio Prediction

scholarly journals Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021 ◽  
Vol 125 (7) ◽  
pp. 4267-4276
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Stéphane Jobic
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Host Lattice ◽  
Redox Potentials ◽  
Ab Initio Prediction

scholarly journals Ab-initio Prediction of Magnetoelectricity in Infinite-Layer CaFeO2and MgFeO2

2014 ◽  
Vol 83 (9) ◽  
pp. 094712 ◽  
Author(s):  
Kunihiko Yamauchi ◽  
Tamio Oguchi ◽  
Silvia Picozzi
Keyword(s):  
Ab Initio ◽  
Infinite Layer ◽  
Ab Initio Prediction
Sign in / Sign up

Export Citation Format

Share Document