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Reaction Pathway Sampling from Molecules to Solids using Stochastic Surface Walking Method

By Zhipan Liu
Department of Chemistry, Fudan University

In this talk, I will introduce our recent development for the SSW package, including Stochastic Surface Walking method (SSW) and Double-Ended Surface Walking (DESW) method, and apply the package for resolving the reaction pathways in catalysis and solid phase transition. The SSW method is designed for the global optimization of structure on potential energy surface (PES), while maintaining the pathway information during structure search. By adding bias potentials and performing local relaxation repeatedly, SSW method can perturb smoothly the structure from one minimum to another following a random direction. The SSW method in combination with DESW method can be utilized for finding unknown structures and predicting chemical reactivity from molecules to solids. Using these methods, we recently studied a number of important systems, e.g. ZrO2 tetragonal-to-monoclinic phase transition, heterophase junction structures in photocatalysts, and dynamic catalyst structure evolution in H2 evolution.


  1. Guan, Shu-Hui;Zhang, Xiao-Jie; Liu, Zhi-Pan*, “Energy Landscape of Zirconia Phase Transitions”, J. Am. Chem. Soc., 2015, 137, 8010
  2. Zhao, Wei-Na; Zhu, Sheng-Cai; Li, Ye-Fei, Liu, Zhi-Pan* "Three-phase Junction for Modulating Electron-Hole Migration in Anatase/Rutile Photocatalysts", Chem. Sci., 2015, 6, 3483
  3. Wei, Guang-Feng; Liu, Zhi-Pan* "Restructuring and Hydrogen Evolution on Pt Nanoparticle", Chem. Sci., 2015, 6, 1485
  4. Zhang, Xiao-Jie; Liu, Zhi-Pan* "Reaction Sampling and Reactivity Prediction Using Stochastic Surface Walking Method", Phys. Chem. Chem. Phys., 2015, 17, 2757
  5. Shang, Cheng, Zhang, Xiao-Jie and Liu, Zhi-Pan*, “Stochastic Surface Walking Method for Crystal Structure and Phase Transition Pathway Prediction”, Phys. Chem. Phys. Chem. 2014, 16, 17845
  6. Zhang, Xiao-Jie; Shang, Cheng and Liu, Zhi-Pan*, “Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions”, J. Chem. Theory Comput, 2013, 9, 5745; 
  7. Shang, Cheng and Liu, Zhi-Pan*; “Stochastic Surface Walking Method for Structure Prediction and Pathway Searching”, J. Chem. Theory Comput, 2013, 9, 1838


Later Event: August 25