From crystallographers' beards to billion-dollar lawsuits, the phenomenon of disappearing polymorphs has puzzled chemists for decades. Now researchers are finally unravelling the science behind why st...

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UCL is consistently ranked as one of the top ten universities in the world (QS World University Rankings 2010-2022) and is No.2 in the UK for research power (Research Excellence Framework 2021).

Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we demonstrate the high-throughput exploration of t...

Reform UK plans to force non-citizens to apply for visas with high salary thresholds and no access to NHS services

An announcement for postdoc position in the project entitled "Computational design of next generation rocket fuels based on hypergolic metal-organic frameworks" financed by National Science Centre is ...

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A new facility to build the next generation of semiconductor chips, and the first of its kind in Europe, was opened at the University of Southampton.

Once errors creep into the AI knowledge base, they can be very hard to get out.

Porous materials, such as metal–organic frameworks (MOFs) and porous organic salts, are promising materials for proton conduction. Recently, we developed a new subclass of porous materials, isoreticul...

As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports

Crystal structures that form with more than one molecule in the asymmetric unit (Z′ > 1) are a fascinating and important, if overlooked, aspect of crystal engineering. With the recent publication of t...

Organic molecular crystals offer a broad spectrum of potential applications. The vast number of possible molecules is both an opportunity and a challenge, because of the prohibitive expense of exhaust...

More than 1,300 scientists have signed a letter calling on the world’s oldest science society to reassess the billionaire’s membership following cuts to US science.

The packing of organic molecular crystals is often dominated by weak non-covalent interactions, making their in situ rearrangement under external stimuli challenging to understand. We investigate a pr...

This study introduces a2c, a computational method that leverages machine learning and atomistic simulations to predict the most likely crystallization products upon annealing of amorphous precursors. ...