Metal surface energies can now be reliably predicted using coupled cluster theory, enabled by a novel finite-size correction scheme. A significant advancement in accurate materials modeling. #compchem
pubs.acs.org/doi/10.1021/...
18.12.2024 17:48 — 👍 21 🔁 2 💬 0 📌 1
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Chemist • Professor at University of Vienna • Theoretical chemistry, quantum chemistry, excited-state dynamics •
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Computational/Theoretical/Mathematical Chemistry | Electrons | Density Functional Theory | presently at Microsoft Research AI for Science
Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
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Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 Rants are mine
To physicists: a chemist. To chemists: a physicist. To mathematicians: an empty set.
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Computational chemist / physicist.
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Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
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Professor in Computational Materials Chemistry at Imperial College (she/her).
Professor at the University of Chicago. Previously at U Minnesota and U Geneva. From Italy. I value a culture of diversity and solidarity.
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Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
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