Crystal structure prediction of nitrobenzene derivatives
نویسندگان
چکیده
منابع مشابه
USPEX - Evolutionary crystal structure prediction
We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm—USPEX (Universal Structure Predictor: Evolutionary Xtallography). Starting from chemical composition we have tested USPEX on numerous systems (with up to 80 atoms in the unit cell) for which the stable structure is known and have observed a success rate of nearly 100%, simultaneously fi...
متن کاملPeriodic-Graph Approaches in Crystal Structure Prediction
The explosive growth in inorganic and organic materials chemistry has seen a great upsurge in the synthesis of crystalline materials with extended framework structures (zeolites, coordination polymers/coordination networks, metal–organic frameworks (MOFs), supramolecular architectures formed by hydrogen bonds and/or halogen bonds, etc.). There is a concomitant interest in simulating such materi...
متن کاملCrystal structure prediction via particle-swarm optimization
We have developed a method for crystal structure prediction from “scratch” through particle-swarm optimization PSO algorithm within the evolutionary scheme. PSO technique is different with the genetic algorithm and has apparently avoided the use of evolution operators e.g., crossover and mutation . The approach is based on an efficient global minimization of free-energy surfaces merging total-e...
متن کاملCrystal structure prediction: are we there yet?
This contribution comments on the advances of the latest Crystal Structure Prediction blind test and the challenges still lying ahead.
متن کاملTetrahedron-tiling method for crystal structure prediction
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal structure prediction remains a challenging problem that demands large computational resources. Here we propose an efficient approach for first-principles crystal ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2005
ISSN: 0108-7673
DOI: 10.1107/s0108767305093384