JAYASREE ELAMBALASSERY G

Ph.D. in Computational Chemistry from Central University, Hyderabad, India under the supervision of Prof Eluvathingal D. Jemmis (2004). Title of the Thesis: “Theoretical Studies on Tricarba-substitution, Encapsulation and Condensation in Polyhedral

Physical and Theoretical Chemistry, Chemistry, Multidisciplinary

1. “Cationic Closo Carboranes- Promising Weakly Coordinating Ions”.Jemmis, E. D.; Ramalingam, M.; Jayasree, E.G.; J. Comput. Chem.; 2001; 22; 1542-1551.
2. “The Relation between Polyhedral Borane Sandwiches and Endohedral Complexes; the Electronic Structure and Stability of X@YmBnHn+mq (X=He,Ne,Li,Be; Y=B,C,Si; m=0-3; n=12-9; q=-2 to+2); (C2B4H6)2Xq(X=Li,Al,Si; q=-3,-1,0) and X2@B17H17q (X=He,Li; q=-2,0).” Jemmis, E. D.; Jayasree, E. G.; Collect. Czech. Chem. Commun.; 2002; 67, 965-990.
3.”Ab initio Molecular Orbital Studies on the Structural Isomers of C3Si2H4” Jemmis, E. D.; Saradha, R.; Saieswari, A.; Jayasree, E. G. I nd.J. Chem.A . 2003, 42A, 2382-2391.
4. “Analogies between Boron and Jemmis, E. D.; Jayasree, E.G. . Res. 2003, 36, 816-824.*
5. “The Rearrangement of Dicarboranyl Methyl Cation: A Possible Synthetic Strategy towards Cationic closo-Tricarbaboranes”. Jemmis, E. D.; Jayasree, E. G.Inorg. Chem. 2003, 42, 7725-7727.
6. “Does a sterically bulky group occupy the equatorial site in trigonal bipyramidal phosphorous?”. Kommana, P.; Satish Kumar, N.; Vittal, J. J.; Jayasree, E. G.; Jemmis,E.D.; Kumara Swmy, K. C. Org. Letters. 2004, 6, 145-148.
7. “Hypercarbons in polyhedral Jemmis, E. D.; Jayasree, E. G.; Parameswaran,P. Chem. Soc. Rev. 2006, 35, 157-168. **
8. “A Theoretical study of substituent effects on allylic ion and ion pair SN2 Reactions” Streitwieser, A.; Jayasree, E. G.; S.S.-H. Leung; G. S.-C.Choy. J. Org. Chem. 2005, 70, 8486

1. Centre for modelling simulation and design, CMSD-Hyderabad approved the project “Effect of various non bonding interactions on the PKa values of various substituted and unsubstituted cysteines and homocysteines” and provided 15000 CPU hours of computing time with parallel architecture of 8 processors, 5GB memory and 50GB scratch space.
2. SERB/Fast-track (DST) project (Designing Inexpensive Transition Metal Catalysts for C-Z (Z = S, Se, Te) bond formation using atom economy addition reactions: A computational investigation); Sanctioned amount 24,43,000/-

As resource person:

1. IISER, Bhopal April 2010- “Influence of Weak Interactions: A Computational Study on Nucleophilic Exchange Reactions in Dichalcogenides”
2. MHRD sponsored “Current Trends in Organometallic Chemistry”, NIT, Calicut,
05-07-11 : “Computational Organometallics: An over view of theoretical methods”
06-07-11: “Computational Organometallics: Practical Approaches”
3. A talk as a part of Lecture Series conducted in association with IYC 2011 at Mercy College, Palakkad- “Perspectives on Computational Chemistry”.
4. Talk on “Perspectives on Quantum Chemistry: A cake-walk into the virtual reality of the chemical In “SPECTRUM 2013” seminar series at SN College, Chempazhanthy.
5. KSCSTE and DST sponsored two day International conference “New horizons in Chemistry” at St. Joseph’s College, Irinjalakuda, Sept 2013- “A DFT approach on the influence of non-covalent interactions in redox and nucleophilic exchange reactivity of cystines and selenocystines”.
6. Delivered lectures (15 hrs) on “Molecular modelling” to M. Tech and Ph.D. students as part of their course completion at IIST, Valiamala, Thiruvananthapuram (1-11 Oct 2013).
7. Delivered a lecture on “Molecular modelling” to M.Phil-CADD and M.Sc. students at Department of Computational Biology and Bioinformatics, University of Kerala on 6-11-2013.
8. Delivered a lecture on “Molecular Modelling” at SN college, Chengannur on 14-11-2013
9. Delivered lectures on various topics of Quantum Mechanics as part of t