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Methodology in LASP


LASP Softare
     Huang, Si-Da; Shang, Cheng; Kang, Pei-Lin;Zhang, Xiao-Jie; Liu, Zhi-Pan, "LASP: Fast Global Potential Energy Surface Exploration", WIREs Comput Mol Sci. 2019, e1415. https://doi.org/10.1002/wcms.1415

SSW-NN
     Ma, Sicong; Shang, Cheng;Liu, Zhi-Pan,"Perspective: Heterogeneous Catalysis from Structure to Activity via SSW-NN Method", J. Chem. Phys. 2019, 151, 050901
     Huang, Si-Da; Shang, Cheng; Kang, Pei-Lin; Liu, Zhi-Pan,"Atomic Structure of Boron Resolved using Machine Learning and Global Sampling", Chem. Sci. 2018, 9, 8644
     Huang, Si-Da; Shang, Cheng; Zhang, Xiao-Jie; Liu, Zhi-Pan, "Material Discovery by Combining Stochastic Surface Walking Global Optimization with Neural Network", Chem. Sci. 2017, 8, 6327

SSW global optimization
     Shang, Cheng; Liu, Zhi-Pan,"Stochastic Surface Walking Method for Structure Prediction and Pathway Searching", J. Chem. Theory Comput, 2013, 9, 1838
     Shang, Cheng; Zhang, Xiao-Jie; Liu, Zhi-Pan, "Stochastic Surface Walking Method for Crystal Structure and Phase Transition Pathway Prediction", Phys. Chem. Chem. Phys. 2014, 16, 17845

SSW-RS (SSW reaction sampling)
     Zhang, Xiao-Jie; Liu, Zhi-Pan, "Reaction Sampling and Reactivity Prediction Using Stochastic Surface Walking Method”, Phys. Chem. Chem. Phys., 2015, 17, 2757
     Zhang, Xiao-Jie; Shang, Cheng; Liu, Zhi-Pan,"Pressure-induced Silica Quartz Amorphization Studied by Iterative Stochastic Surface Walking Reaction Sampling", Phys. Chem. Chem. Phys. 2017,19, 4725-4733
     Zhang, Xiao-Jie; Shang, Cheng; Liu, Zhi-Pan, "Stochastic Surface Walking Reaction Sampling for Resolving Heterogeneous Catalytic Reaction Network: a Revisit to the Mechanism of Water-Gas Shift Reaction on Cu", J. Chem. Phys. 2017, 147, 152706

Transition state search
Single-ended TS search(CBD)
     Shang, Cheng; Liu, Zhi-Pan, "Constrained-Broyden-Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions", J. Chem. Theory Comput, 2010, 6, 1136
     Shang, Cheng and Liu, Zhi-Pan, "Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process", J. Chem. Theory Comput, 2012, 8, 2215

double-ended TS search(DESW & VCDESW)
     Zhang, Xiao-Jie; Liu, Zhi-Pan, "Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transition", J. Chem. Theory Comput, 2015, 11, 4885
     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

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