scholarly journals Molecular Structure Prediction by Global Optimization

1997 ◽  
pp. 217-234 ◽  
Author(s):  
K. A. Dill ◽  
A. T. Phillips ◽  
J. B. Rosen
Keyword(s):  
Molecular Structure ◽  
Global Optimization ◽  
Structure Prediction

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials:  Role of the Dipole Moment Correction Term in Successful Predictions†

2000 ◽  
Vol 122 (5) ◽  
pp. 907-921 ◽  
Author(s):  
Jaroslaw Pillardy ◽  
Ryszard J. Wawak ◽  
Yelena A. Arnautova ◽  
Cezary Czaplewski ◽  
Harold A. Scheraga
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Dipole Moment ◽  
Structure Prediction ◽  
Correction Term ◽  
Crystal Structure Prediction
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