CHAPTER 6: Computational Generation and Quantification of Electric Fields and Electrostatics-mediated Catalyst Optimization
Published:05 Mar 2021
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.