Featured in University of Stuttgart News
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Dr. Shailja Jain
Humboldt Postdoctoral Fellow (Computational Chemist)
University of Stuttgart, Germany
Email: shailjanclwork@gmail.com
Currently, I am an Alexander von Humboldt postdoctoral fellow at the University of Stuttgart in Germany. As a computational chemist, my research focuses on theoretical inorganic and organic chemistry. I have a strong passion for exploring the structure, bonding, reactivity, and catalysis of diverse chemical systems. The primary objective of my research is to unravel the mechanisms behind various reactions, and bonding situations in unusual molecules. By shedding light on the structure, bonding, and reaction pathways, my research has the potential to significantly enhance our understanding of chemical reactivity. Ultimately, this knowledge can pave the way for the development of novel and more efficient catalysts and methods.
Research Fields:
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Main Group Chemistry
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Small Molecule Activation: Dinitrogen Activation
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Catalysis
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Chemical-Bonding: Charge-shift bonding
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Aromaticity
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Stereochemistry
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Oriented External Electric Field (OEEF)-Mediated Chemical Reactivity and Selectivity
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Solvent Chemistry
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Non-covalent Interactions
Methodology: Density functional theory (DFT), Valence Bond Theory (VBT), AIMD simulations, QM/MM.
Education
2015-2021: Ph.D., CSIR-National Chemical Laboratory, Pune, India.
Research Advisor: Dr. Kumar Vanka.
Ph.D. Thesis: Computational Studies of the Explicit Role of the Solvent in Facilitating Transformations in Main Group Chemistry.
2012-2014: Master of Science (Chemical Sciences), Dr. HariSingh Gour Central University, Sagar, India.
Secured First Rank with 8.82 CGPA (90.6%).
2009-2012: Bachelor of Science (Chemistry, Industrial Chemistry, and Mathematics)
Dr. Hari Singh Gour Central University Sagar, India.
Secured First Rank with 8.57 CGPA (77.6%).
Research Experience
2023- Humboldt Postdoctoral Fellow, University of Stuttgart, Germany.
Research Supervisor: Prof. Johannes Kästner.
Research: Chemical bonding and Reaction mechanisms investigations for various chemical transformations.
2021-2023: Postdoctoral Fellow, Hebrew University, Jerusalem.
Research Supervisor: Prof. Sason Shaik.
Chemical bonding and Reaction mechanisms investigations.
Methods: DFT, VBT, QM/MM.
Experimental Collaborations:
Currently working on projects, which is a part of experimental cooperations. Also, during my Ph.D., I also worked on different projects such as C-H alkynylation using a Ni(II) catalyst, C-F bond activation by NHC, C-H functionalization, where mechanistic investigations and bonding analysis have been carried out to support the experimental findings.
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(2023) Humboldt Research Fellowship for Postdoc.
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(2020) Keerthi Sangoram Memorial Endowment Award for “Best Research Scholar for 2020 at CSIR-NCL Pune, India.
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(2020) Best Poster Award at the International Conference on Recent Trends in Catalysis (RTC 2020), NIT Calicut, India, awarded by RSC.
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(2019) Best Poster Award at the International Conference Structural and
Inorganic Chemistry (ICSIC-II), IISER Pune.
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(2017) CSIR-UGC Lectureship-(Chemical Sciences) (All India Rank - 21)
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(2015) DST-Inspire Fellowship (Junior Research Fellowship (JRF), Senior Research Fellowship (SRF)), Awarded by Department of Science and Technology-Inspire Fellowship Scheme, India.
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(2014) First Rank M.Sc. Chemistry, Dr. Harisingh Gour Central University Sagar, India.
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(2012) First Rank B.Sc. Dr. Harisingh Gour Central University Sagar, India.
Publications
As a corresponding author:
17. S. Jain, David Danovich, Sason Shaik, Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields,J. Phys. Chem. A 2024, 128, 23, 4595–4604.
Book Chapter:
16. S. Jain; Raj, K. V.; Vanka, K. Computational studies of Small Molecule Activation Using Low-Valent Group 13 and 14 elements. EIBC, 2024, pp 1-19: Book Chapter.
As a first author:
15. S. Jain, D. Danovich, S. Radenković, S. Shaik, Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study, J. Am. Chem. Soc. 2024.
14. S. Jain, D. Danovich, S. Radenković, S. Shaik, Dichotomy of Delocalization/Localization and Charge-Shift Bonding in Germanazene and Its Heavier Group 14 Analogues: A Valence Bond Study, Chem. Eur. J. 2023, e202300992, DOI: 10.1002/chem.202300992.
13. S. Jain, K. Vanka, The Effect of Solvent-Substrate Non-covalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2+2] Cycloaddition Reactions, JPC A 2020, 39, 8019-8028, DOI: 10.1021/acs.jpca.0c05738.
12. S. Jain, K. Vanka, Can the Solvent Enhance the Rate of Chemical Reactions through C–H/π Interactions? Insights From Theory, Phys. Chem. Chem. Phys. 2019, 21, 14821-14831, DOI: 10.1039/C9CP02646K.
11. S. Jain, K. Vanka, The Unusual Role of Aromatic Solvent in Single‐site Aluminum(I) Chemistry: Insights From Theory, Chem. Eur. J. 2017, 23, 13957-13963, DOI: 10.1002/chem.201701642.
As a co-author:
10. R. Kumar, V. Sharma, S. Jain, H. Sharma, K. Vanka, S. S. Sen, A Well-Defined Calcium Compound Catalyzes Trimerization of Aryl isocyanatesinto 1,3,5-Triarylisocyanurates, ChemCatChem, 2022, 14, e202101788, DOI: 10.1002/cctc.202101788
9. A. Nakate, S. Thorat, S. Jain, K. Vanka, R. kontham, silver-catalyzed [3+3]-annulation cascade of alkynyl alcohols and α,β-unsaturated ketones for the regioselective assembly of chromanes. Org. Chem. Front. 2022, 9, 802-809, DOI: 10.1039/D1QO01643A
8. R. Kumar, M. K. Bisai, S. Jain, K. Vanka, S. S. Sen, Deoxygenative hydroboration of primary and secondary amides: a catalyst-free and solvent-free approach Chem. Commun. 2021, 57, 10596-10599, DOI: 10.1039/D1CC04148G.
7. M. Pait, G. Kundu, S. Tothadi, S. Karak, S. Jain, K. Vanka, S. S. Sen, C-F bond activation by a saturated N‐heterocyclic carbene: mesoionic compound formation and adduct formation with b(c6f5)3, Angewandte chemie, 2019, 58, 2804-2808, DOI: 10.1002/anie.201814616
6. V. Gupta, D. Sahu, S. Jain, K. Vanka, R. P. Singh, Diastereoselective multi-component tandem condensation: synthesis of 2-amino-4-(2-furanone)-4h-chromene-3-carbonitriles, Org. Biomol. Chem. 2019, 17, 8853-8857, DOI: 10.1039/C9OB01345H.
5. U. N. Patel, S. Jain, D. K. Pandey, R. G. Gonnade, K. Vanka, B. Punji, Mechanistic Aspects of Pincer Nickel (II)-catalyzed C-H Bond Alkylation of Azoles with Alkyl Halides, Organometallics, 2018, 37, 1017-1025, DOI:10.1021/acs.organomet.8b00025
4. S. M. Khake, S. Jain, U. N. Patel, R. G. Gonnade, K. Vanka, B. Punji, Mechanism of Nickel (II)-catalyzed C(2)-H Alkynylation of Indoles with Alkynyl Bromide, Organometallics, 2018, 37, 2037-2045, DOI: 10.1021/acs.organomet.8b00177.
3. G. Pandey, S. Tiwari, B. Singh, S. Jain, K. Vanka, p-Selective (sp2)-C–H Functionalization for an Acylation/alkylation Reaction using Organic Photoredox Catalysis, Chem Commun, 2017, 53, 12337-12340, DOI: 10.1039/C7CC07529D
2. A. Patra, S. Mukherjee, T. K. Das, S. Jain, R. G. Gonnade, A. T. Biju, N‐Heterocyclic Carbene‐Catalyzed Umpolung of Imines, Angew. Chem. Int. Ed. 2017, 56, 2730-2734, DOI: 10.1002/anie.201611268.
1. M. Thangaraj, S. Jain, R. G. Gonnade, A.T. Biju, Selective Synthesis of N-Unsubstituted and N-Arylindoles by the Reaction of Arynes with Azirines, J. Org. Chem. 2016, 81, 8604-8611, DOI: 10.1021/acs.joc.6b01472
Research/Academic Services
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Worked on referee reports for several ACS, Willey and RSC journals
Teaching Experience
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Contributed to teaching computational chemistry course to bachelor's and master's students at the University of Stuttgart, Germany.
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Delivered a tutorial talk on Valence Bond Theory (VBT) with practical session at the University of Stuttgart, Germany.
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Volunteered in tutorial session on quantum mechanics (QM) software as part of a skill development program at CSIR-NCL Pune, India.
Networking
Actively participated and presented research findings in professional networks, conferences, and workshops.
Invited Talks
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Delivered a talk entitled Reactivity, Structure, and Bonding of Main-group Compounds: A Computational Perspective” at the University of Stuttgart, Germany (on 27th February, 2023).
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Delivered a talk entitled Reactivity, Structure, and Bonding of Main-group Compounds: A Computational Perspective" at IISER Pune, India (on 3rd May, 2023).
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Delivered a talk at the TWO-DAY Industry-Academia International Symposium (Virtual) on “Fuels for Environmental Sustainability (on 9th October, 2021).