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Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH3CHOO and H2O.

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Title: Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH3CHOO and H2O.
Authors: Liu L; Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China., Fu Y; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China., Wu H; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China., Lu X; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian 116029, China., Dong W; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Hefei National Laboratory, Hefei 230088, China.; University of Chinese Academy of Sciences, Beijing 100049, China., Wang X; Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.; Hefei National Laboratory, Hefei 230088, China., Zhang DH; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Hefei National Laboratory, Hefei 230088, China.; University of Chinese Academy of Sciences, Beijing 100049, China., Fu B; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Hefei National Laboratory, Hefei 230088, China.; University of Chinese Academy of Sciences, Beijing 100049, China.
Source: The journal of physical chemistry letters [J Phys Chem Lett] 2025 Jan 16; Vol. 16 (2), pp. 460-467. Date of Electronic Publication: 2025 Jan 01.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE; PubMed not MEDLINE
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  Data: Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH<subscript>3</subscript>CHOO and H<subscript>2</subscript>O.
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  Data: <searchLink fieldCode="AU" term="%22Liu+L%22">Liu L</searchLink>; Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.<br /><searchLink fieldCode="AU" term="%22Fu+Y%22">Fu Y</searchLink>; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.<br /><searchLink fieldCode="AU" term="%22Wu+H%22">Wu H</searchLink>; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.<br /><searchLink fieldCode="AU" term="%22Lu+X%22">Lu X</searchLink>; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Interdisciplinary Research Center for Biology and Chemistry, Liaoning Normal University, Dalian 116029, China.<br /><searchLink fieldCode="AU" term="%22Dong+W%22">Dong W</searchLink>; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Hefei National Laboratory, Hefei 230088, China.; University of Chinese Academy of Sciences, Beijing 100049, China.<br /><searchLink fieldCode="AU" term="%22Wang+X%22">Wang X</searchLink>; Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.; Hefei National Laboratory, Hefei 230088, China.<br /><searchLink fieldCode="AU" term="%22Zhang+DH%22">Zhang DH</searchLink>; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Hefei National Laboratory, Hefei 230088, China.; University of Chinese Academy of Sciences, Beijing 100049, China.<br /><searchLink fieldCode="AU" term="%22Fu+B%22">Fu B</searchLink>; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.; Hefei National Laboratory, Hefei 230088, China.; University of Chinese Academy of Sciences, Beijing 100049, China.
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  Data: <searchLink fieldCode="JN" term="%22101526034%22">The journal of physical chemistry letters</searchLink> [J Phys Chem Lett] 2025 Jan 16; Vol. 16 (2), pp. 460-467. <i>Date of Electronic Publication: </i>2025 Jan 01.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101526034 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1948-7185 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2219487185%22">19487185 </searchLink><i>NLM ISO Abbreviation: </i>J Phys Chem Lett <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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