C. Shang

发表

Heterogeneous catalysis from structure to activity via SSW-NN method

Sicong Ma, C. Shang, Zhipan Liu, 2019, The Journal of Chemical Physics.

LASP: Fast global potential energy surface exploration

Cheng Shang, C. Shang, Zhipan Liu, 2019, WIREs Computational Molecular Science.

Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu.

C. Shang, Zhipan Liu, Xiao-Jie Zhang, 2017, The Journal of chemical physics.

y by combining stochastic surface walking global optimization with a neural network †

C. Shang, Zhipan Liu, Si-Da Huang, 2017 .

Stochastic surface walking method for crystal structure and phase transition pathway prediction.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2014, Physical chemistry chemical physics : PCCP.

How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers.

D. Wales, N. Bampos, C. Shang, 2015, Physical chemistry chemical physics : PCCP.

Ultrasonic Bending of Silver Nanowires.

C. Shang, Hongyu Chen, Xueyang Liu, 2020, ACS nano.

Controlling Selectivity in Alkyne Semihydrogenation: Recent Pro- gress from Experiment and Theory

C. Shang, Zhipan Liu, Xiao-Tian Li, 2022 .

In Situ Active Site for Fe-Catalyzed Fischer-Tropsch Synthesis: Recent Progress and Future Challenges.

C. Shang, Zhipan Liu, Qian-Yu Liu, 2022, The journal of physical chemistry letters.

Methanol Synthesis from CO2/CO Mixture on Cu-Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search.

Yun-fei Shi, C. Shang, Pei-Lin Kang, 2022, Journal of the American Chemical Society.

Resolving Activation Entropy of CO Oxidation under the Solid–Gas and Solid–Liquid Conditions from Machine Learning Simulation

C. Shang, Si-Da Huang, Zhipan Liu, 2022, ACS Catalysis.

Room-Temperature CO Oxidative Coupling for Oxamide Production over Interfacial Au/ZnO Catalysts

C. Shang, Lirong Zheng, Maolin Wang, 2022, ACS Catalysis.

Origin of performance degradation in high-delithiation LixCoO2: insights from direct atomic simulations using global neural network potentials

C. Shang, Ji-Hui Yang, Zhipan Liu, 2022, Journal of Materials Chemistry A.

Machine-learning atomic simulation for heterogeneous catalysis

C. Shang, Zhipan Liu, Dongxiao Chen, 2023, npj Computational Materials.

Is Transition Metal Oxide a Must? Moisture-Assisted Oxygen Activation in CO Oxidation on Gold/γ-Alumina†

C. Shang, Zhipan Liu, 2010 .

Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review

C. Shang, Zhipan Liu, Shu-Hui Guan, 2021, Chinese Journal of Chemistry.

Thermodynamic rules for zeolite formation from machine learning based global optimization

Sicong Ma, C. Shang, Zhipan Liu, 2020, Chemical science.

Sharp Increase in Catalytic Selectivity in Acetylene Semihydrogenation on Pd Achieved by a Machine Learning Simulation-Guided Experiment

C. Shang, Zhipan Liu, Guangfeng Wei, 2020, ACS Catalysis.

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning based Reaction Sampling.

C. Shang, Zhipan Liu, Pei-Lin Kang, 2019, Journal of the American Chemical Society.

Small molecule‐mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory

Zhi-Pan Liu, Qiang Cui, Yang Yang, 2014, J. Comput. Chem..

Origin and activity of gold nanoparticles as aerobic oxidation catalysts in aqueous solution.

C. Shang, Zhipan Liu, 2011, Journal of the American Chemical Society.

In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment.

C. Shang, Zhipan Liu, Xiao-Tian Li, 2021, Journal of the American Chemical Society.

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2013, Journal of chemical theory and computation.

Communication: optimal parameters for basin-hopping global optimization based on Tsallis statistics.

D. Wales, C. Shang, 2014, The Journal of chemical physics.

Intrinsic Features of an Ideal Glass

X. Gong, C. Shang, D. Sun, 2017, 1701.06170.

Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses

David J. Wales, Cheng Shang, D. Wales, 2015, Journal of chemical theory and computation.

Resolving the Temperature and Composition Dependence of Ion Conductivity for Yttria-Stabilized Zirconia from Machine Learning Simulation

C. Shang, Zhipan Liu, Shu-Hui Guan, 2020, The Journal of Physical Chemistry C.

Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration.

C. Shang, Zhipan Liu, Shu-Hui Guan, 2020, The Journal of chemical physics.

Efficient softest mode finding in transition states calculations.

Zhi-Pan Liu, Weiguo Gao, Cheng Shang, 2013, The Journal of chemical physics.

Thermodynamics and Catalytic Activity of Ruthenium Oxides Grown on Ruthenium Metal from a Machine Learning Atomic Simulation

C. Shang, Zhipan Liu, Ye-Fei Li, 2021, The Journal of Physical Chemistry C.

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration.

C. Shang, Zhipan Liu, P. Kang, 2020, Accounts of chemical research.

Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity

Yun-fei Shi, C. Shang, Zhipan Liu, 2022, Chemical science.

In Situ Active Site for CO Activation in Fe-Catalyzed Fischer-Tropsch Synthesis from Machine Learning.

C. Shang, Zhipan Liu, Qian-Yu Liu, 2021, Journal of the American Chemical Society.

Material discovery by combining stochastic surface walking global optimization with a neural network† †Electronic supplementary information (ESI) available: Derivation for the gradient of J σ with respect to NN parameters. DFT calculation setups. Parameters of atom-centered symmetry functions for ge

Si-Da Huang, Zhi-Pan Liu, Cheng Shang, 2017, Chemical science.

Stochastic Surface Walking Method and Applications to Real Materials

C. Shang, Zhipan Liu, 2019, Handbook of Materials Modeling.

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions.

C. Shang, Zhipan Liu, Xiao-jie Zhang, 2017, Physical chemistry chemical physics : PCCP.

Confined platinum nanoparticle in carbon nanotube: structure and oxidation.

C. Shang, Zhipan Liu, Guangfeng Wei, 2015, Physical chemistry chemical physics : PCCP.

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2013, Journal of chemical theory and computation.

Pressure-induced silica quartz amorphization studied by iterative stochastic surface walking reaction sampling.

C. Shang, Zhipan Liu, Xiao-jie Zhang, 2017, Physical chemistry chemical physics : PCCP.

Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics

C. Shang, Zhipan Liu, Si-Da Huang, 2018, The Journal of Physical Chemistry C.

Searching for new TiO2 crystal phases with better photoactivity

C. Shang, Zhipan Liu, Wei-Na Zhao, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.

David J Wales, Graeme Henkelman, Cheng Shang, 2014, Journal of chemical theory and computation.

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process.

Zhi-Pan Liu, Cheng Shang, C. Shang, 2012, Journal of chemical theory and computation.

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

C. Shang, Zhipan Liu, 2010 .

Site-specific anisotropic assembly of amorphous mesoporous subunits on crystalline metal–organic framework

C. Shang, Qiaowei Li, Xiaoming Li, 2023, Nature Communications.

Atomic structure of boron resolved using machine learning and global sampling †

C. Shang, Si-Da Huang, Zhipan Liu, 2018 .

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material.

Zhi-Pan Liu, Cheng Shang, Xiao-Jie Zhang, 2013, Journal of chemical theory and computation.

Stable All-Solid-State Lithium Metal Batteries Enabled by Machine Learning Simulation Designed Halide Electrolytes.

C. Shang, Zhipan Liu, Hong‐Bin Yao, 2022, Nano letters.

The dome of gold nanolized for catalysis†

C. Shang, Zhipan Liu, Yao Peng, 2021, Chemical science.

Highly Selective Low-Temperature Acetylene Semihydrogenation Guided by Multiscale Machine Learning

Yifan Hu, Sicong Ma, C. Shang, 2022, ACS Catalysis.

Selectivity control in alkyne semihydrogenation: Recent experimental and theoretical progress

C. Shang, Zhipan Liu, Xiao-Tian Li, 2022, Chinese Journal of Catalysis.

Ultrasmall Au clusters supported on pristine and defected CeO2: Structure and stability.

C. Shang, Zhipan Liu, Si-Da Huang, 2019, The Journal of chemical physics.

Stability and Phase Transition of Cobalt Oxide Phases by Machine Learning Global Potential Energy Surface

C. Shang, Zhipan Liu, Ye-Fei Li, 2019, The Journal of Physical Chemistry C.

Massively parallelization strategy for material simulation using high‐dimensional neural network potential

Cheng Shang, Si-Da Huang, Zhi-Pan Liu, 2018, J. Comput. Chem..

Chiral gold nanowires with Boerdijk-Coxeter-Bernal structure.

C. Shang, Jiating He, Hongyu Chen, 2014, Journal of the American Chemical Society.

Machine Learning for Chemistry: Basics and Applications

Yun-fei Shi, C. Shang, Zhipan Liu, 2023, Engineering.

Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description

Cheng Shang, Pei-Lin Kang, Zhi-Pan Liu, 2021 .

Automated search for optimal surface phases (ASOPs) in grand canonical ensemble powered by machine learning.

C. Shang, Zhipan Liu, Dongxiao Chen, 2022, Journal of Chemical Physics.

Atomic structure of boron resolved using machine learning and global sampling

C. Shang, Si-Da Huang, Zhipan Liu, 2018, Chemical science.

In situ Active Site for Fe-Catalyzed Fischer-Tropsch Synthesis: Recent Progresses and Future Challenges

C. Shang, Zhipan Liu, Qian-Yu Liu, 2022 .

Square-pyramidal subsurface oxygen [Ag4OAg] drives selective ethene epoxidation on silver

C. Shang, Lin Chen, Zhi-Pan Liu, 2024, Nature Catalysis.

Material discovery by combining stochastic surface walking global optimization with a neural network

C. Shang, Zhipan Liu, Si-Da Huang, 2017, Chemical science.

Global Neural Network Potential with Explicit Many-Body Functions for Improved Descriptions of Complex Potential Energy Surface.

C. Shang, Zhi-Pan Liu, P. Kang, 2023, Journal of chemical theory and computation.

Origin and activity of gold nanoparticles as aerobic oxidation catalysts in aqueous solution.

C. Shang, Zhipan Liu, 2011, Journal of the American Chemical Society.

Free Energy Pathway Exploration of Catalytic Formic Acid Decomposition on Pt-Group Metals in Aqueous Surroundings

C. Shang, Ling-Heng Luo, Zheng-Yang Hu, 2024, ACS Catalysis.