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Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape

Chen Lia Hefei National Laboratory for Physical Science at the Microscale, Department of Chemical Physics, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, University of Science and Technology of China, Hefei, People’s Republic of ChinaView further author information

Qinghua Liua Hefei National Laboratory for Physical Science at the Microscale, Department of Chemical Physics, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, University of Science and Technology of China, Hefei, People’s Republic of ChinaView further author information

Liang Zhanga Hefei National Laboratory for Physical Science at the Microscale, Department of Chemical Physics, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, University of Science and Technology of China, Hefei, People’s Republic of ChinaView further author information

Yongle Lib Department of Physics, International Center of Quantum and Molecular Structures and Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University, Shanghai, People’s Republic of ChinaView further author information

Bin Jianga Hefei National Laboratory for Physical Science at the Microscale, Department of Chemical Physics, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, University of Science and Technology of China, Hefei, People’s Republic of ChinaCorrespondence[email protected]
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Article: e1941367 | Received 29 Apr 2021, Accepted 04 Jun 2021, Published online: 23 Jul 2021

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https://doi.org/10.1080/00268976.2021.1941367
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