Open AccessInaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules
Author(s) -
Chandler Greenwell,
Gregory J. O. Beran
Publication year - 2020
Publication title -
crystal growth and design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.966
H-Index - 155
eISSN - 1528-7505
pISSN - 1528-7483
DOI - 10.1021/acs.cgd.0c00676
Subject(s) - intramolecular force , density functional theory , crystal structure prediction , molecule , crystal (programming language) , delocalized electron , chemical physics , rubredoxin , crystal structure , computational chemistry , materials science , chemistry , crystallography , computer science , stereochemistry , organic chemistry , programming language
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