scholarly journals CALYPSO structure prediction method

2015 ◽  
Vol 60 (27) ◽  
pp. 2580-2587 ◽  
Author(s):  
YanMing MA ◽  
Jian L ◽  
YanChao WANG

2017 ◽  
Vol 5 (42) ◽  
pp. 22146-22155 ◽  
Author(s):  
Fazel Shojaei ◽  
Jae Ryang Hahn ◽  
Hong Seok Kang

Based on a sophisticated crystal structure prediction method, we propose two-dimensional (2D) GeP2in the tetragonal (T) phase never observed for other group IV–V compounds.









2017 ◽  
Vol 8 (7) ◽  
pp. 4926-4940 ◽  
Author(s):  
Alexander G. Shtukenberg ◽  
Qiang Zhu ◽  
Damien J. Carter ◽  
Leslie Vogt ◽  
Johannes Hoja ◽  
...  

Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.



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