• CSP Blind Test Structure Reveal Target XXIX - Flavouring compound

    2022 is set to be an exciting year with the 7th CSP Blind Test coming to an end, meaning we’ll get to see just how far CSP methods have come over the last few years. While the second phase of the blind test is ongoing, here we’ll take a close look at one of the challenges set for participants that has already ended, the PXRD-assisted challenge, and reveal the observed crystal structure of the target compound, methyl-anthranilate.

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  • CSP Blind Test Structure Reveal Target XXVII: optoelectronic system

    It’s time to reveal the 2D chemical structure of another one of the systems featured in our 7th Crystal Structure Prediction (CSP) Blind Test. This one sees the blind test range into a new area of chemistry! Read on to see the structure and find out about the properties and applications of the system.

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  • Behind the scenes of the CSP Blind Test

    How many groups took part in the first challenge of the 7th CSP Blind Test? What kind of experimental work goes on behind the scenes? Read on for answers, and an interesting Q&A with a team from Catalent. Catalent is a development and manufacturing partner that has provided the high-quality experimental data for this test of crystal structure prediction (CSP) methods.

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  • 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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