Parallel Genetic Algorithms for Crystal Structure Prediction: Successes and Failures in Predicting Bicalutamide Polymorphs

2009 ◽  
pp. 120-129
Author(s):  
Marta B. Ferraro ◽  
Anita M. Orendt ◽  
Julio C. Facelli
Keyword(s):  
Crystal Structure ◽  
Genetic Algorithms ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Parallel Genetic Algorithms ◽  
Successes And Failures

Crystal Structure Prediction via Deep Learning

2018 ◽  
Vol 140 (32) ◽  
pp. 10158-10168 ◽  
Author(s):  
Kevin Ryan ◽  
Jeff Lengyel ◽  
Michael Shatruk
Keyword(s):  
Crystal Structure ◽  
Deep Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

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.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

New similarity index for crystal structure determination from X-ray powder diagrams

2005 ◽  
Vol 38 (6) ◽  
pp. 861-866 ◽  
Author(s):  
Detlef Walter Maria Hofmann ◽  
Ludmila Kuleshova
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Similarity Index ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Organic Pigments ◽  
Structure Solution ◽  
Similarity Indices

A new similarity index for automated comparison of powder diagrams is proposed. In contrast to traditionally used similarity indices, the proposed method is valid in cases of large deviations in the cell constants. The refinement according to this index closes the gap between crystal structure prediction and automated crystal structure determination. The opportunities of the new procedure have been demonstrated by crystal structure solution of un-indexed powder diagrams of some organic pigments (PY111, PR181 and Me-PR170).

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