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The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations
Authors:Yin Wei  Bandaru Sateesh  Boris Maryasin  G. N. Sastry  Hendrik Zipse
Affiliation:1. Department of Chemistry and Biochemistry, LMU München, Butenandtstrasse 5‐13, D‐81377 München, Germany;2. Molecular Modeling Group, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 007, India
Abstract:
Keywords:density functional theory  ab initio calculations  zwitterionic adducts  organocatalysis
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