Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions
Author:
Funder
DOE
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4878665
Reference72 articles.
1. Crystal structure prediction from first principles
2. Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole
3. Predicting Structure of Molecular Crystals from First Principles
4. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
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