Seán Kavanagh

kavanaghsean.bsky.social

21 January 2026 16:50

Defect simulations are notoriously sensitive to the many choices required 👨‍💻📊 In this Perspective, we highlight best practices in calculating 𝘢𝘯𝘥 𝘳𝘦𝘱𝘰𝘳𝘵𝘪𝘯𝘨 defect properties, hoping to establish guidelines for robust, transparent and reproducible defect simulations 🌟 www.nature.com/articles/s41...

Seán Kavanagh

kavanaghsean.bsky.social

21 January 2026 16:50

@agsquires.bsky.social @aronwalsh.github.io @scanlond81.bsky.social

Jennie Martin

jennieemartin.bsky.social

18 December 2025 17:01

Great day yesterday to celebrate my PhD graduation. Officially Dr Martin. Thanks to @graemeday.bsky.social for supervising! #compchem #chemsky

Seán Kavanagh

kavanaghsean.bsky.social

29 September 2025 12:56

Led by @agsquires.bsky.social with myself, @aronwalsh.github.io & @scanlond81.bsky.social

Seán Kavanagh

kavanaghsean.bsky.social

29 September 2025 12:56

Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯 In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊 chemrxiv.org/engage/chemr...