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.

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

Design, Synthesis, Crystal Structure, and Host−Guest Properties of Polymethylene-Bridged Cystine-Based Cyclobisamides:  A Facile Entry into Hydrogen-Bonded Peptide Nanotubes†

1999 ◽  
Vol 64 (25) ◽  
pp. 9230-9240 ◽  
Author(s):  
Darshan Ranganathan ◽  
V. Haridas ◽  
C. Sivakama Sundari ◽  
D. Balasubramanian ◽  
K. P. Madhusudanan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Design Synthesis ◽  
Peptide Nanotubes ◽  
Hydrogen Bonded
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