CHAPTER 1: Integrating Computed Crystal Energy Landscapes in Crystal Form Discovery and Characterisation

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

2 Scopus citations


Over the past two decades, computational methods of crystal structure prediction (CSP) have shown enormous potential in complementing the efforts of crystal engineers to synthesise and characterise new solid forms of organic molecules. This chapter summarises the insights that can be gained from computational methods of CSP when integrated as part of experimental efforts to synthesise and characterise the crystal structures of organic molecules. The value of CSP methods is that they allow us to map the range of packing alternatives that a single-component or multi-component molecular system may adopt in the crystal as a function of the lattice energy. CSP methods can now handle large flexible organic molecules with the sort of complexity typically seen in pharmaceutical drug development pipelines, and it is now not unusual to find the experimentally observed crystal structure at, or close to, the global minimum in the crystal lattice energy landscape with the use of accurate dispersion-corrected density functional theory methods. The fundamental promise of CSP methods is to move us to a point where we can generate a set of plausible low-energy predicted structures for any molecule and be able to target the crystallisation and characterisation of a preferred structure.

Original languageBritish English
Title of host publicationUnderstanding Intermolecular Interactions in the Solid State
Subtitle of host publicationApproaches and Techniques
EditorsDeepak Chopra
PublisherRoyal Society of Chemistry
Number of pages31
ISBN (Electronic)9781788010795
StatePublished - 2019

Publication series

NameMonographs in Supramolecular Chemistry
ISSN (Print)1368-8642
ISSN (Electronic)2041-7144


Dive into the research topics of 'CHAPTER 1: Integrating Computed Crystal Energy Landscapes in Crystal Form Discovery and Characterisation'. Together they form a unique fingerprint.

Cite this