Faculty profile
Yansun Yao
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Research
Latest papers
Structural Diversity and Multicenter Bonding in Beryllium-Osmium Intermetallic Compounds.
Inorganic chemistry · 2026 · senior author
Hydrogen-rich superconductors under extreme pressure: challenges, progress, and opportunities.
Journal of physics. Condensed matter : an Institute of Physics journal · 2026 · first author
Pressure-Induced Metallization and Isostructural Transitions in 3R-MoS2.
Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025
Latest funding
- $57,000
Machine learning informed material prediction and discovery
NSERC · 2024 · Principal investigator
- $144,000
Tuning material properties under high pressure: predicting new materials via advanced ab initio methods
NSERC · 2018 · Principal investigator
- $125,000
Prediction and characterization of the structures and properties of new technologically important materials using advanced condensed-matter theoretical methods
NSERC · 2013 · Principal investigator
51 publications.
Structural Diversity and Multicenter Bonding in Beryllium-Osmium Intermetallic Compounds.
Wu L, Yi X, Chen H, Zhang F, Liu W, Zhang H, Wan B, Yao Y
Hydrogen-rich superconductors under extreme pressure: challenges, progress, and opportunities.
Yao Y, Carpenter-Bloudoff MJ
Pressure-Induced Metallization and Isostructural Transitions in 3R-MoS2.
Ahmad AS, Bhullar M, Stahl K, Lu W, Chen T, Feng L, Hu X, Zhang Q, Glazyrin K, Kunz M, Zhao Y, Wang S, Yao Y, Stavrou E
Pressure-induced reactions in minerals: a condensed matter physics perspective.
Tse JS, Kuang H, Yao Y
Sodium's elusive tI50 phase predicted to be a body-centered tetragonal electride.
Akinpelu A, Bhullar M, Wang H, Yao Y
High-Pressure Stability and Electronic Properties of Sodium-Rich Nitrides: Insights from First-Principles Calculations.
Li Q, Yang Q, Han S, Li F, Yao Y, Yang G
Theoretical evidence of H-He demixing under Jupiter and Saturn conditions.
Chang X, Chen B, Zeng Q, Wang H, Chen K, Tong Q, Yu X, Kang D, Zhang S, Guo F, Hou Y, Zhao Z, Yao Y, Ma Y, Dai J
Prediction of Room-Temperature Superconductivity in Quasi-Atomic H2-Type Hydrides at High Pressure.
Jiang Q, Duan D, Song H, Zhang Z, Huo Z, Jiang S, Cui T, Yao Y
Discovery of novel materials through machine learning.
Akinpelu A, Bhullar M, Yao Y
Phase Transition in Silicon from Machine Learning Informed Metadynamics.
Bhullar M, Bai Z, Akinpelu A, Yao Y
Machine learning informed material prediction and discovery
Principal investigators: Yao, Yansun
Keywords: superconductivity; materials by design; machine learning; crystal structure prediction; first principles calculations; molecular dynamics; pressure effects; hydrides; electronic structure; phase diagram (convex hull)
Tuning material properties under high pressure: predicting new materials via advanced ab initio methods
Principal investigators: Yao, Yansun
Prediction and characterization of the structures and properties of new technologically important materials using advanced condensed-matter theoretical methods
Principal investigators: Yao, Yansun
From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.
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