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- W1789883120 abstract "Abstract This article begins with an introduction to the basic principles of quantum‐chemical calculations, and also the calculation of reaction rates via transition‐state theory. This is followed by a brief practical discussion of the methods currently available for studying radical reactions. The article concludes with a description of some of the applications of quantum chemical calculations in the field of free‐radical polymerization, which illustrate the contribution that quantum chemistry has already made to our understanding of this process, and highlight its potential as a tool for solving further mechanistic problems in this field. It is beyond the scope of this article to provide a detailed mathematical description of quantum chemical methods. Rather, the aim is to provide the nonspecialist with a qualitative understanding of its inherent assumptions, and sufficient background information to initiate theoretical studies in the field of free‐radical polymerization, and to make informed judgments concerning the reliability of the procedures used." @default.
- W1789883120 created "2016-06-24" @default.
- W1789883120 creator A5083158068 @default.
- W1789883120 date "2004-07-15" @default.
- W1789883120 modified "2023-10-14" @default.
- W1789883120 title "Computational Quantum Chemistry for Free‐Radical Polymerization" @default.
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