Cheng Shang

28PUBLICATIONS

27CO-AUTHORS

Computational chemistryProgramming languagesCatalysis and mechanisms of reactionsComputational modelling and simulation in earth sciencesAutomated software engineering

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Publications (28)

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|Jun 19, 2026

Automated High-Throughput Virtual Screening of Catalysts via Templated Organic Reaction Pathway Construction: A Case Study on Suzuki-Miyaura Coupling Reaction.

|Apr 10, 2026

Linear-Scaling and Memory-Efficient Implementation of van-der-Waals Interaction (DFT-D3) for Large Systems.

Han-Zhi Luo, Cheng Shang, Zhi-Pan Liu

|May 18, 2025

Distinctly different active sites of ZnO-ZrO<sub>2</sub> catalysts in CO<sub>2</sub> and CO hydrogenation to methanol reactions.

Jieqiong Ding, Yao Peng, Wei Xiong

|Mar 19, 2025

Fine-Tuned Global Neural Network Potentials for Global Potential Energy Surface Exploration at High Accuracy.

Xin-Tian Xie, Tong Guan, Zheng-Xin Yang

|Dec 30, 2024

LASP to the Future of Atomic Simulation: Intelligence and Automation.

Xin-Tian Xie, Zheng-Xin Yang, Dongxiao Chen

|Dec 05, 2024

Local-Softening Stochastic Surface Walking for Fast Exploration of Corrugated Potential Energy Surfaces.

Tong Guan, Cheng Shang, Zhi-Pan Liu

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Frequent Collaborators

26 joint publications

Zhipan Liu

Pei-Lin Kang

Sicong Ma

Xin-Tian Xie

Si-Da Huang

Hong-Bin Yao

Hongyu Chen

Lin Chen

Chuan-Ming Wang

Yu-Feng Meng

Frequent Collaborators

26 joint publications

Zhipan Liu

5 joint publications

Pei-Lin Kang

4 joint publications

Sicong Ma

3 joint publications

Xin-Tian Xie