Fang Liu


  1. Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design (2021)
  2. Computational Discovery of Transition-Metal Complexes: From High-throughput Screening to Machine Learning (2021)
  3. Machine learning to tame divergent density functional approximations a new path to consensus materials design principles (2021)
  4. Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery (2021)
  5. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021)
  6. Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening (2020)
  7. Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost (2020)
  8. Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics (2020)
  9. Uncovering Alternate Pathways to Nafion Membrane Degradation in Fuel Cells with First-Principles Modeling (2020)
  10. Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry (2020)
  11. Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry (2019)
  12. Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases (2019)
  13. Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models (2019)
  14. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT (2019)
  15. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis (2019)
  16. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models (2019)
  17. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models (2015)
  18. Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways (2015)