We study energy landscapes to unlock the secrets of matter and predict novel materials.

Interested in joining us? Please contact [email protected]

Research Interests

• Materials Informatics
• Computational Materials Design
• Matter at Extreme States

Selected Publications

• "Prediction of an extended ferroelectric clathrate",
  Li Zhu, Timothy A. Strobel, and R. E. Cohen
  Phys. Rev. Lett. 125, 127601 (2020)
• "Carbon-boron clathrates as a new class of sp³-bonded framework materials",
  Li Zhu, Gustav M. Borstad, Hanyu Liu, Piotr A. Guńka, Michael Guerette, Juli-Anna Dolyniuk, Yue Meng, Eran Greenberg, Vitali B. Prakapenka, Brian L. Chaloux, Albert Epshteyn, Ronald E. Cohen, Timothy A. Strobel
  Science Advances 6, eaay8361 (2020)
• "Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory",
  Li Zhu, Ronald E. Cohen, and Timothy A. Strobel
  J. Phys. Chem. Lett. 10, 5019 (2019)
• "A fingerprint based metric for measuring similarities of crystaline structures",
  Li Zhu, Maximilian Amsler, Tobias Fuhrer, Bastian Schaefer, Somayeh Fareji, Alireza Ghasemi, Migle Grauzinyte, Chris Wolverton, and Stefan Goedecker
  J. Chem. Phys. 144, 034203 (2016)
• "Reactions of xenon with iron and nickel are predicted in the Earth’s inner core",
  Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou, and Yanming Ma
  Nature Chem. 6, 644 (2014).
• "Spiral chain O₄ form of dense oxygen",
  Li Zhu, Ziwei Wang, Yanchao Wang, Guangtian Zou, Ho-kwang Mao, and Yanming Ma
  Proc. Natl. Acad. Sci. USA 109, 751 (2012).
• "Substitutional Alloy of Bi and Te at High Pressure",
  Li Zhu, Hui Wang, Yanchao Wang, Jian Lv, Yanmei Ma, Qiliang Cui, Yanming Ma, and Guangtian Zou
  Phys. Rev. Lett. 106, 145501 (2011).

Press & Features

• Carnegie Science: “Superdiamond” Carbon-Boron Cages Can Trap And Tap Into Different Properties (January 2020)
• Carnegie Science: A “GPS” To Guide The Discovery Of New Materials (September 2019)
• Science: Expelled Xe (April 2014)
• USA Today: Mystery of Missing Xenon Solved (5 most incredible discoveries of the week, April 2014)
• Chemistry World: New solution to missing xenon paradox (April 2014)
• CERN COURIER: Where the xenon went (May 2014)
• HUFF POST Science: Mysteriously 'Missing' Xenon Gas Found In Earth's Core (April 2014)
• Live Science: Missing Xenon Gas Found in Earth's Core (April 2014)
• Materials 360: Getting to the Core of the Missing Xenon Paradox (May 2014)
• New Scientist: Is Earth's missing xenon hiding in iron's hot embrace? (October 2013)
• Chemical & Engineering News: Another Form Of Oxygen (January 2012)