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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

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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.
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… 
2017
2017
A New Structure of the Environment-Friendly Material Fe 16 N 2
A New Structure of the Environment-Friendly Material Fe16N2 Lei Feng*, Dongmei Zhang, Fei Wang, Li Dong, Shuang Chen, Jie Liu… 
2016
2016
Crystal Structure Prediction of Molecular Crystals from First Principles: Are we there yet?
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and… 
2016
2016
Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'
Resulting low energy crystal structures from a crystal structure prediction of resorcinol.The .csv file contains the structure… 
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… 
2014
2014
Crystal structure prediction based on density functional theory
The atomic arrangements in solids fundamentally govern the physical properties of a material. In solid state physics, resolving… 
2008
2008
Computational crystal structure prediction
English Although addressed by researchers around the world, the problem of computational crystal structure prediction could not… 
2006
2006
Advances in structure prediction of inorganic compounds
There is a huge and confusing literature about inorganic crystal structure prediction. The word "prediction" is used sometimes as… 
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…