Add to ORKGThe layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, Projector-Augmented-Wave (PAW) and Gauge-Including Projector-Augmented-Wave (GIPAW) methods. In Chapter 2, we introduce the crystal structure prediction problem and present evolutionary algorithms as one solution to perform crystal structure search for molecular crystals. Chapter 3 and Chapter 4 are dedicated to the detailed results when using evolutionary algorithm in crystal structure search for the studies of glycine and cholesterol respectivel
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
Molecular crystals are a class of materials that are held together by weak van der Waals interaction...
Molecular crystals are a class of materials that are held together by weak van der Waals interaction...
The layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, P...
Evolutionary crystal structure prediction pioneered in the works of Oganov et al proved to be a powe...
O nce the crystal structure of a chemical substance is known, many prop-erties can be predicted reli...
International audienceThis work deals with the problem of finding for a given industrial target the ...
International audienceThis work deals with the problem of finding for a given industrial target the ...
A new computational framework is developed for the evolutionary determination of molecular crystal s...
This article describes the application of our distributed computing framework for crystal structure ...
Here we present the results of our unbiased searches of glycine polymorphs obtained using the geneti...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
Molecular crystals are a class of materials that are held together by weak van der Waals interaction...
Molecular crystals are a class of materials that are held together by weak van der Waals interaction...
The layout of the thesis is as follow: In Chapter 1, we present the theoretical background of DFT, P...
Evolutionary crystal structure prediction pioneered in the works of Oganov et al proved to be a powe...
O nce the crystal structure of a chemical substance is known, many prop-erties can be predicted reli...
International audienceThis work deals with the problem of finding for a given industrial target the ...
International audienceThis work deals with the problem of finding for a given industrial target the ...
A new computational framework is developed for the evolutionary determination of molecular crystal s...
This article describes the application of our distributed computing framework for crystal structure ...
Here we present the results of our unbiased searches of glycine polymorphs obtained using the geneti...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
This paper presents an overview of the genetic algorithm technique for structure solution from powde...
Molecular crystals are a class of materials that are held together by weak van der Waals interaction...
Molecular crystals are a class of materials that are held together by weak van der Waals interaction...