scholarly journals Ab initio prediction of the polymorph phase diagram for crystalline methanol

2018 ◽  
Vol 9 (20) ◽  
pp. 4622-4629 ◽  
Author(s):  
Ctirad Červinka ◽  
Gregory J. O. Beran
Keyword(s):  
Phase Diagram ◽  
Ab Initio ◽  
Molecular Crystal ◽  
Phase Boundaries ◽  
Ab Initio Prediction ◽  
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Thermodynamic phase boundaries for three molecular crystal polymorphs are mapped out with ∼0.5 kJ mol−1 accuracy.

scholarly journals Ab initio prediction of the high-pressure phase diagram of BaBiO3

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Vol 96 (3) ◽  
Author(s):  
Andriy Smolyanyuk ◽  
Lilia Boeri ◽  
Cesare Franchini
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Ab Initio ◽  
High Pressure Phase ◽  
Ab Initio Prediction ◽  
Pressure Phase

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
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Ab Initio ◽  
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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
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