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Crystal structure prediction

Known as: CSP 
Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the… 
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Related topics

Related topics

12 relations

Broader (2)

Computational chemistrySolid-state chemistry
Crystal engineeringCrystal structureData miningDensity functional theory

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2020
2020
Crystal Structure Prediction via Oblivious Local Search
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous… 
2017
2017
On the phase stability of CaCu 5-type compounds
We present a hybrid method to inspect the phase stability of compounds having a CaCu5-type crystal structure. This is done using… 
Review
2015
Review
2015
Structure prediction and its applications in computational materials design
Structure prediction has proved to be a powerful tool in computational design of materials. This review summarized principles of… 
2015
2015
Dielectric to pyroelectric phase transition induced by defect migration
Subjecting strontium titanate single crystals to an electric field in the order of 106 V m−1 is accompanied by a distortion of… 
2015
2015
A new topological semimetal with iso-energetic Weyl fermions in TaAs under high pressure
1 High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031, China. 2 Key Laboratory of Materials Physics… 
2014
2014
Structural, electronic and mechanical properties of Imma-carbon
A theoretical investigation on mechanical and electronic properties of Imma-carbon was performed by employing first-principles… 
2008
2008
Computational crystal structure prediction
English Although addressed by researchers around the world, the problem of computational crystal structure prediction could not… 
2007
2007
Database guided conformation selection in crystal structure prediction of alanine
Crystal structure prediction calculations have been performed for the α-amino acid alanine with the intention of developing… 
2004
2004
Molecular crystal global phase diagrams
Global phase diagrams are proposed as a tool for reverse engineering of molecular crystal structures. Reverse engineering is the… 
1999
1999
Creep and stress relaxation in a longitudinal polymer liquid crystal: Prediction of the temperature shift factor
The polymer liquid crystal PLC is the PET/0.6PHB copolymer; PET=poly(ethylene terephthalate), PHB=ρ-hydroxybenzoic acid (LC): 0.6… 
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