Dr. Shailja Jain

Profile

Academic positionPost Doc
Research fieldsTheoretical Inorganic Chemistry,Theoretical Organic Chemistry
KeywordsDFT, QM/MM, N2 Activation, Ionic Liquids, Main Group Compounds

Current contact address

CountryIsrael
CityJerusalem
InstitutionHebrew University of Jerusalem
InstituteInstitute of Chemistry

Host during sponsorship

Prof. Dr. Johannes KästnerInstitut für Theoretische Chemie, Universität Stuttgart, Stuttgart
Start of initial sponsorship01/09/2023

Programme(s)

2023Humboldt Research Fellowship Programme for Postdocs

Publications (partial selection)

2025L.-S. Hornberger, S. Hiotidis, S. Jain, M. Benz, H. Montan, D. P. Estes, J. Kaestner, and F. Adams Influence of the Substitution Pattern of Terpene-Based Seven-Membered Lactones on Yttrium-Mediated Ring-Opening Polymerization: A Kinetic and Mechanistic Investigation. In: Chem. Eur. J. , 2025, e202501380
2025Jain, S.; Danovich, D.; Radenković, S.; Shaik: Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study. In: J. Am. Chem. Soc. 147, 2025, 1092-1100
20245. Jain S.; Raj, K.V.; Vanka, K. Book Chapter: Computational studies of Small Molecule Activation Using Low-Valent Group 13 and 14 elements. In: Encyclopedia of Inorganic and Bioinorganic Chemistry, 2024, 1-19
2024Jain S.*; Danovich, D.; Shaik, S.: Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields. In: J. Phys. Chem. A, 128, 2024, 4595-4604