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Theoretical and Computational Chemistry Series
Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry
Edited by
Sason Shaik;
Sason Shaik
The Hebrew University of Jerusalem, Israel
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Thijs Stuyver
Thijs Stuyver
The Hebrew University of Jerusalem, Israel
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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
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
;
T. Stuyver
Hebrew University, Department of Organic Chemistry
Jerusalem 91904
Israel
thijs.stuyver@mail.huji.ac.il
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J. Joy
;
J. Joy
Hebrew University, Department of Organic Chemistry
Jerusalem 91904
Israel
thijs.stuyver@mail.huji.ac.il
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D. Danovich
;
D. Danovich
Hebrew University, Department of Organic Chemistry
Jerusalem 91904
Israel
thijs.stuyver@mail.huji.ac.il
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S. Shaik
S. Shaik
Hebrew University, Department of Organic Chemistry
Jerusalem 91904
Israel
thijs.stuyver@mail.huji.ac.il
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Published:05 Mar 2021
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Special Collection: 2021 ebook collection
Citation
T. Stuyver, J. Joy, D. Danovich, and S. Shaik, in Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry, ed. S. Shaik and T. Stuyver, The Royal Society of Chemistry, 2021, pp. 195-224.
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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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