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Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling.
Kim, Yongho; Marenich, Aleksandr V; Zheng, Jingjing; Kim, Kyung Hyun; Kolodziejska-Huben, Magdalena; Rostkowski, Michal; Paneth, Piotr; Truhlar, Donald G.
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  • Kim Y; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Marenich AV; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Zheng J; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Kim KH; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Kolodziejska-Huben M; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Rostkowski M; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Paneth P; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
  • Truhlar DG; Institute of Applied Radiation Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland, Department of Chemistry, Kyung Hee University, Yongin-City, Gyeonggi-Do 449-701, Korea, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street
J Chem Theory Comput ; 5(1): 59-67, 2009 Jan 13.
Article en En | MEDLINE | ID: mdl-26609820
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2009 Tipo del documento: Article Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2009 Tipo del documento: Article Pais de publicación: Estados Unidos