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

2000 ◽  
Vol 104 (33) ◽  
pp. 8089-8089 ◽  
Author(s):  
Bouke P. van Eijck ◽  
Jan Kroon
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Dipole Moment ◽  
Structure Prediction ◽  
Correction Term ◽  
Crystal 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.

scholarly journals Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

CrystEngComm ◽  
2015 ◽  
Vol 17 (12) ◽  
pp. 2504-2516 ◽  
Author(s):  
Doris E. Braun ◽  
Thomas Gelbrich ◽  
Volker Kahlenberg ◽  
Ulrich J. Griesser
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carbon Tetrachloride ◽  
Structure Prediction ◽  
Experimental Studies ◽  
Close Packing ◽  
Crystal Structure Prediction ◽  
Role Of Solvent

Crystal structure prediction combined with experimental studies unveil the structural and thermodynamic features of three non-solvated forms and a carbon tetrachloride solvate of 4-aminoquinaldine and provide intriguing insights into void structures and the role of solvent inclusion.

Diffusion Equation and Distance Scaling Methods of Global Optimization:  Applications to Crystal Structure Prediction

1998 ◽  
Vol 102 (17) ◽  
pp. 2904-2918 ◽  
Author(s):  
Ryszard J. Wawak ◽  
Jaroslaw Pillardy ◽  
Adam Liwo ◽  
Kenneth D. Gibson ◽  
Harold A. Scheraga
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Diffusion Equation ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Scaling Methods

scholarly journals The importance of configurational disorder in crystal structure prediction: the case of loratadine

2018 ◽  
Vol 211 ◽  
pp. 209-234 ◽  
Author(s):  
Grahame R. Woollam ◽  
Marcus A. Neumann ◽  
Trixie Wagner ◽  
Roger J. Davey
Keyword(s):  
Crystal Structure ◽  
Relative Stability ◽  
Structure Prediction ◽  
Crystal Structure Prediction

A crystal structure prediction study of loratadine demonstrates the important role of experimentally observed disorder in determining the relative stability of the known monotropically related polymorphs.

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