Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism
SSL Price - Accounts of chemical research, 2009 - ACS Publications
The phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal
structure, is a well-established property of crystalline solids. The possible variations in …
structure, is a well-established property of crystalline solids. The possible variations in …
From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape
SL Price - Physical Chemistry Chemical Physics, 2008 - pubs.rsc.org
Many organic molecules are emerging as having many crystalline forms, including
polymorphs and solvates, as more techniques are being used to generate and characterise …
polymorphs and solvates, as more techniques are being used to generate and characterise …
Reliable and practical computational description of molecular crystal polymorphs
Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …
profound insight into drug development in terms of the existence and likelihood of late …
Predicting crystal structures of organic compounds
SL Price - Chemical Society Reviews, 2014 - pubs.rsc.org
Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …
most thermodynamically stable crystal structure, making various approximations in …
Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape
HPG Thompson, GM Day - Chemical Science, 2014 - pubs.rsc.org
The ability to anticipate the shape adopted by flexible molecules in the solid state is crucial
for engineering and predicting crystal packing and, hence, properties. In this study, the …
for engineering and predicting crystal packing and, hence, properties. In this study, the …
An assessment of lattice energy minimization for the prediction of molecular organic crystal structures
Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small
organic molecules, and we compare the experimentally observed crystal forms to these lists …
organic molecules, and we compare the experimentally observed crystal forms to these lists …
Machine learning for the structure–energy–property landscapes of molecular crystals
Molecular crystals play an important role in several fields of science and technology. They
frequently crystallize in different polymorphs with substantially different physical properties …
frequently crystallize in different polymorphs with substantially different physical properties …
Computational prediction of organic crystal structures and polymorphism
SL Price - International Reviews in Physical Chemistry, 2008 - Taylor & Francis
The development of a robust manufacturing process for solid organic materials, such as
pharmaceuticals, can be complicated when the molecules crystallize in different solid forms …
pharmaceuticals, can be complicated when the molecules crystallize in different solid forms …
Crystal structure and prediction
The notion of structure is central to the subject of chemistry. This review traces the
development of the idea of crystal structure since the time when a crystal structure could be …
development of the idea of crystal structure since the time when a crystal structure could be …
Can computed crystal energy landscapes help understand pharmaceutical solids?
SL Price, DE Braun, SM Reutzel-Edens - Chemical Communications, 2016 - pubs.rsc.org
Computational crystal structure prediction (CSP) methods can now be applied to the smaller
pharmaceutical molecules currently in drug development. We review the recent uses of …
pharmaceutical molecules currently in drug development. We review the recent uses of …