Imperial College London
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Prof Claire S. Adjiman FREng

Faculty of Engineering, Department of Chemical Engineering

Professor of Chemical Engineering
 
 
 
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Contact

 

+44 (0)20 7594 6638c.adjiman Website

 
 
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Location

 

608Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Bowskill:2021:10.1146/annurev-chembioeng-060718-030256,
author = {Bowskill, DH and Sugden, IJ and Konstantinopoulos, S and Adjiman, CS and Pantelides, CC},
doi = {10.1146/annurev-chembioeng-060718-030256},
journal = {Annual Review of Chemical and Biomolecular Engineering},
title = {Crystal structure prediction methods for organic molecules: state of the art.},
url = {http://dx.doi.org/10.1146/annurev-chembioeng-060718-030256},
volume = {14},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The prediction of the crystal structures that a given organic molecule is likely to form is an important theoretical problem of significant interest for the pharmaceutical and agrochemical industries, among others. As evidenced by a series of six blind tests organized over the past 2 decades, methodologies for crystal structure prediction (CSP) have witnessed substantial progress and have now reached a stage of development where they can begin to be applied to systems of practical significance. This article reviews the state of the art in general-purpose methodologies for CSP, placing them within a common framework that highlights both their similarities and their differences. The review discusses specific areas that constitute the main focus of current research efforts toward improving the reliability and widening applicability of these methodologies, and offers some perspectives for the evolution of this technology over the next decade. Expected final online publication date for the Annual Review of Chemical and Biomolecular Engineering, Volume 12 is June 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.
AU  - Bowskill,DH
AU  - Sugden,IJ
AU  - Konstantinopoulos,S
AU  - Adjiman,CS
AU  - Pantelides,CC
DO  - 10.1146/annurev-chembioeng-060718-030256
PY  - 2021///
SN  - 1947-5438
TI  - Crystal structure prediction methods for organic molecules: state of the art.
T2  - Annual Review of Chemical and Biomolecular Engineering
UR  - http://dx.doi.org/10.1146/annurev-chembioeng-060718-030256
UR  - https://www.ncbi.nlm.nih.gov/pubmed/33770462
UR  - https://www.annualreviews.org/doi/10.1146/annurev-chembioeng-060718-030256
VL  - 14
ER  -
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