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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

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Highly Cited
2019
Highly Cited
2019
Inverse Design of Solid-State Materials via a Continuous Representation
2017
2017
RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups
Review
2010
Review
2010
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical… 
Highly Cited
2010
Highly Cited
2010
How to predict very large and complex crystal structures
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… 
Highly Cited
2006
Highly Cited
2006
USPEX - Evolutionary crystal structure prediction
Highly Cited
2006
Highly Cited
2006
High-pressure phases of CaCO3: Crystal structure prediction and experiment
2004
2004
Brock Method for the computational comparison of crystal structures
  • 2004
  • Corpus ID: 12800159
Highly Cited
2003
Highly Cited
2003
Nanopore Structure and Sorption Properties of Cu-BTC Metal-Organic Framework
Grand canonical Monte Carlo simulations in conjunction with high-resolution low-pressure argon adsorption experiments were… 
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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