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Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry

Theoretical and Computational Chemistry Series

Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry

Edited by

Hardback ISBN:

978-1-83916-169-8

PDF ISBN:

978-1-83916-304-3

EPUB ISBN:

978-1-83916-305-0

Special Collection: 2021 ebook collection

Series: Theoretical and Computational Chemistry Series

No. of Pages:

428

Publication date:

05 Mar 2021

Book Chapter

CHAPTER 6: Computational Generation and Quantification of Electric Fields and Electrostatics-mediated Catalyst Optimization

By

T. Stuyver

Hebrew University, Department of Organic Chemistry

Jerusalem 91904

Israel

[email protected]

https://orcid.org/0000-0002-8322-0572

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;

J. Joy

Hebrew University, Department of Organic Chemistry

Jerusalem 91904

Israel

[email protected]

https://orcid.org/0000-0002-2260-4329

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;

D. Danovich

Hebrew University, Department of Organic Chemistry

Jerusalem 91904

Israel

[email protected]

https://orcid.org/0000-0002-8730-5119

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;

S. Shaik

Hebrew University, Department of Organic Chemistry

Jerusalem 91904

Israel

[email protected]

https://orcid.org/0000-0001-7643-9421

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Doi:

https://doi.org/10.1039/9781839163043-00195

Published:

05 Mar 2021
Special Collection: 2021 ebook collection

Series: Theoretical and Computational Chemistry Series

Page range:

195 - 224

This chapter describes the recently developed TITAN-code, capable of generating external electric fields (EEFs) and quantifying the local electric fields (LEFs) within chemical systems. A few state-of-the-art applications will be discussed to illustrate its usefulness. Additionally, the chapter provides a concise overview of recent advances within the field of computational electrostatics-mediated catalyst optimization.

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