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A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling ReactionsComputational Methods

A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling Reactions: Computational Methods [The aim of this chapter is not just to make a general description of the computational methods used in this thesis (as it is usually the case), but also to try to provide an overview of what quantum mechanics is, and how do we use it to study chemical reactions. In particular, the first part of this chapter will be devoted to make a brief introduction on the origin and some basic concepts of quantum mechanics. In the second part of this chapter, an overview of how computational chemists apply quantum mechanics to the study of chemical reactions, which are the approximations that we do, and how do we obtain valuable information by means of these approximations will be provided. Finally, in the last part of this chapter, the methods that have been used during this thesis will be briefly described.] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png

A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling ReactionsComputational Methods

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Publisher
Springer International Publishing
Copyright
© Springer International Publishing Switzerland 2013
ISBN
978-3-319-01489-0
Pages
29 –55
DOI
10.1007/978-3-319-01490-6_2
Publisher site
See Chapter on Publisher Site

Abstract

[The aim of this chapter is not just to make a general description of the computational methods used in this thesis (as it is usually the case), but also to try to provide an overview of what quantum mechanics is, and how do we use it to study chemical reactions. In particular, the first part of this chapter will be devoted to make a brief introduction on the origin and some basic concepts of quantum mechanics. In the second part of this chapter, an overview of how computational chemists apply quantum mechanics to the study of chemical reactions, which are the approximations that we do, and how do we obtain valuable information by means of these approximations will be provided. Finally, in the last part of this chapter, the methods that have been used during this thesis will be briefly described.]

Published: Oct 5, 2013

Keywords: Density Functional Theory; Generalize Gradient Approximation; Local Density Approximation; Exact Exchange; Local Spin Density Approximation

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