Crystal structure prediction

Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the… (More)
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Topic mentions per year

1949-2018
0519492017

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2013
2013
We present EVO—an evolution strategy designed for crystal structure search and prediction. The concept andmain features of… (More)
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2011
2011
The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present… (More)
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Highly Cited
2010
Highly Cited
2010
We have developed a method for crystal structure prediction from “scratch” through particle-swarm optimization PSO algorithm… (More)
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2010
2010
The explosive growth in inorganic and organic materials chemistry has seen a great upsurge in the synthesis of crystalline… (More)
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2007
2007
Crystal structure prediction calculations have been performed for the a-amino acid alanine with the intention of developing… (More)
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Highly Cited
2006
Highly Cited
2006
We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm—USPEX (Universal… (More)
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2006
2006
Various approaches to gain understanding of crystal building principles are classified in two groups. The first being crystal… (More)
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2005
2005
A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under… (More)
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2004
2004
Predicting crystal structure is one of the most fundamental problems in materials science and a key early step in computational… (More)
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1950
1950
Post-aragonite phase of CaCO3, experimentally known to be stable above 40 GPa [S. Ono, T. Kikegawa, Y. Ohishi, J. Tsuchiya, Post… (More)
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