Gang Tang

PLEASE RETWEET: Interested in trying to solve the mysteries of polymer biodegredation? Got Comp Chem skills and experience in AI/ML? Want to work with talented experimental collaborators @UoBChemistry and 4 major industrial partners? tinyurl.com/mrj39hca #compchem

Inspired by the recent experimental synthesis of Ruddlesden-Popper nitrides (Nat. Chem. 2024), our new theoretical work in @AppliedPhysLett reveals the competition and coupling between rumpling distortion and polar/antipolar modes in RP nitrides. doi.org/10.1063/5.0312…

Introducing Prism, a free workspace for scientists to write and collaborate on research, powered by GPT-5.2. Available today to anyone with a ChatGPT personal account: prism.openai.com

Defect simulations are notoriously sensitive to the many choices required 👨‍💻📊 In this Perspective, Alex Squires @lonepair @scanlond81 and I highlight best practices in calculating 𝘢𝘯𝘥 𝘳𝘦𝘱𝘰𝘳𝘵𝘪𝘯𝘨 point defect properties, hoping to establish guidelines for this field 🌟

🔗 Read more: journals.aps.org/prb/accepted/1…

Our latest work on phonon thermal transport in pentagonal PdX2 (X=S, Se, Te) monolayers is now accepted in @PhysRevB ! Highlights: ✅ Crucial 4-phonon scattering effects ✅ Strong in-plane anisotropy ✅ Importance of effective thickness correction

📢 New MDPI Inorganics Special Issue: Progress on Ferroelectric Materials. 🗓 Deadline: 1 Dec 2026 👉 Submit: mdpi.com/journal/inorga… Guest Editors: Dr. Lixiang Rao & Dr. Gang Tang

Excited to share our new theoretical study published in Phys. Rev. B! We uncover lone-pair–driven noncentrosymmetry and strong SHG responses in Ruddlesden–Popper germanium perovskites Cs₂GeX₄ (X = Cl, Br, I). journals.aps.org/prb/abstract/1…

Prof. Chen Ning Yang, a world-renowned physicist, Nobel Laureate in Physics, Academician of the Chinese Academy of Sciences, Professor at Tsinghua University, and Honorary Director of the Institute for Advanced Study at Tsinghua University, passed away in Beijing due to illness at the age of 103. His life stands as a timeless chapter in human history—one that shines not only for China but for the global community of thinkers and innovators. His legacy will live on forever.

Several recent experimental works in oxide systems (e.g., Nat. Commun. 10.1038/s41467-025-60568-w and arXiv:2507.01622) have shown partial evidence of noncollinear antiferroelectricity.

Our latest PRB paper is out! 🌀 Predicting noncollinear antiferroelectricity in 2D materials — a long-missing electric counterpart to noncollinear magnetism. With Peng Lv, Xueyun Wang & Jiawang Hong. 🔗 doi.org/10.1103/PhysRe…

Do you remember when you joined X? I do! #MyXAnniversary

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!📊 🔗⬇️

Excited to share that our NequIP and Allegro foundation potentials, trained by @Kavanagh_Sean_, are up on Matbench Discovery. Check them out at nequip.net ! 🚀

Charged defects are important scatters to electron transport and dynamics. Their scatterings now can be accurately calculated using our method: journals.aps.org/prl/abstract/1… @PhysRevLett @UTAustin @CockrellSchool @utmechengr

Antiperovskite derivatives Ba₃BiX₃ (X = Br, I), derived from our previous theoretical design study. 🔗Mater. Horiz.: doi.org/10.1039/D4MH00…

Excited to share our new work just accepted in PRB! 🎉 We reveal how four‑phonon scattering & strong anharmonicity shape the thermal conductivity of antiperovskite derivatives Ba₃BiX₃ (X=Br, I). 🔗PRB: journals.aps.org/prb/accepted/1…

🚀 Our new paper (in collaboration with NEP developer Zheyong Fan and colleagues) is out! We present NepTrain & NepTrainKit – open-source tools for efficient NEP training dataset generation, visualization & management. sciencedirect.com/science/articl…