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Themed collection Methods and applications of crystal structure prediction

19 items
Open Access Accepted Manuscript - Paper

The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction

Open Access Accepted Manuscript - Paper

How many Ritonavir cases are there still out there?

Accepted Manuscript - Paper

Adventures in boron chemistry - the prediction of novel ultra-flexible boron oxide frameworks

Accepted Manuscript - Paper

The Importance of Configurational Disorder in Crystal Structure Prediction: The Case of Loratadine

Accepted Manuscript - Paper

TopoFF : MOF structure prediction using specifically optimized blue prints

Accepted Manuscript - Paper

ROY Revisited, Again: The Eighth Solved Structure

Open Access Accepted Manuscript - Paper

Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage

Open Access Accepted Manuscript - Paper

Predicting the Structures and Associated Phase Transitions Mechanisms in Disordered Crystals via a Combination of Experimental and Theoretical Methods

Accepted Manuscript - Paper

Zeolite structure determination using genetic algorithms and geometry optimisation.

Open Access Accepted Manuscript - Paper

Data-driven learning and prediction of inorganic crystal structures

Accepted Manuscript - Paper

Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface

Open Access Accepted Manuscript - Paper

Metashooting: A Novel Tool for Free Energy Reconstruction from Polymorphic Phase Transition Mechanisms

Accepted Manuscript - Paper

Evolutionary Niching in the GAtor Genetic Algorithm for Molecular Crystal Structure Prediction

Accepted Manuscript - Paper

Crystal structure prediction is changing from basic science to applied technology

Accepted Manuscript - Paper

Reducing possible combinations of Wyckoff positions for zeolite structure prediction

Accepted Manuscript - Paper

Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes

Accepted Manuscript - Paper

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion

Open Access Accepted Manuscript - Paper

Materials Discovery by Chemical Analogy: Role of Oxidation States in Structure Prediction

Open Access Accepted Manuscript - Paper

Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method and for free energy estimation

19 items

About this collection

We are delighted to share with you a selection of the papers which will be presented at our Faraday Discussion on Methods and applications of crystal structure prediction taking place in Cambridge, UK in July 2018. More information about the event may be found here: http://rsc.li/crystal-fd2018. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the live discussions will be published after the event.

The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. Theoretical chemists have naturally been drawn to these challenges from an academic perspective, while the development of methods for solving the problem of crystal structure prediction has also been motivated by a growing range of applications where reliable structure prediction is sought and could guide experimentation.
 
Crystal structure predictions have been used to study organic molecules, such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties. These must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from cross-fertilisation of ideas and methods.

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