• CSP Blind Test Structure Reveal - Target XXXII

    Here, we reveal the 2D chemical structure of one of the most challenging systems included in CSP Blind Test history. Excitingly, it is much more representative of the complex-natured pharmaceutical compounds that are commonly encountered in the present day.

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  • CSP Blind Test Structure Reveal-Target XXXI

    Here we reveal the 2D chemical structure of target compound XXXI, some surprising facts about agrochemicals, and how this Blind Test challenge tests CSP methods.

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  • CSP Blind Test Structure Reveal - Target XXX

    Can crystal structure prediction (CSP) be used to computationally design multi-component materials? This is the question that target compound XXX poses to participants in this current CSP Blind Test.

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  • Why computational chemists should follow CSP developments?

    The balance between computational efficiency and accuracy is often a tricky thing to get right, and knowing which types of methods are available and what they're capable of can be difficult to summarise and keep up with. With the continuous increase in computational technologies and access to more powerful HPCs, CSP methods are providing greater insights to solid-state materials than ever before. With their applications growing (fast!), the wider computational chemistry community may want to keep an eye on CSP developments and what's next for this expanding research area.

     

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