Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations

2001 ◽  
Vol 22 (8) ◽  
pp. 816-826 ◽  
Author(s):  
Bouke P. van Eijck
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Lattice Vibrations ◽  
Hydrogen Bonded

Ab Initio Crystal Structure Predictions for Flexible Hydrogen-Bonded Molecules

2000 ◽  
Vol 122 (14) ◽  
pp. 3500-3505 ◽  
Author(s):  
Wijnand T. M. Mooij ◽  
Bouke P. van Eijck ◽  
Jan Kroon
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Hydrogen Bonded

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Normal lattice vibrations and the crystal structure of anisotropic modifications of boron nitride

1998 ◽  
Vol 32 (9) ◽  
pp. 924-932 ◽  
Author(s):  
S. V. Ordin ◽  
B. N. Sharupin ◽  
M. I. Fedorov
Keyword(s):  
Crystal Structure ◽  
Boron Nitride ◽  
Lattice Vibrations ◽  
Normal Lattice

Ab-initio investigation of crystal structure and pressure induced phase transition in ThO2 and PuO2

2021 ◽  
pp. 102579
Author(s):  
Shilpa Singh ◽  
Yogesh Sonvane ◽  
K.A. Nekrasov ◽  
A.S. Boyarchenkov ◽  
A. Ya. Kupryazhkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Ab Initio
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