Publications

• 2026

D. Krishnan; H. K.R. Al-Sharifi; J. B. Temilola; E.G. Jayasree; J. Ali; P. Malik; A. Dasgupta; S. Chopra; Ani Deepthi "Synthesis of novel tryptanthrin hydrazide hydrazones for photophysical and biological applications" Results in Chemistry, 20, Feb 2026, 103046, https://doi.org/10.1016/j.rechem.2026.103046

C. Raksha; E. G. Jayasree; A. Sivan “Integrated spectroscopic, DFT, and topological analysis of benzimidazole-thiazolidine spiro heterocycles with promising antidiabetic potential” J. Molec. Stru. 1359, 2026, 145529, https://doi.org/10.1016/j.molstruc.2026.145529

S. Sadan; E. G. Jayasree; A. Velloth; D. Nandan; R. Aradhya; P. P. Nampi; P. G. Prasad; Z. S. Pillai,  “Synthesis, in-vitro and in-silico bioactivity and computational studies of pyrene and and p-methoxycinnamaldehyde linked 4-hydroxycoumarins”, Scientific Reports, 2026  https://doi.org/10.1038/s41598-026-54724-5

J. Aswathy; J. Anna; E.G. Jayasree “Capture and Complexation of Carbon Monoxide Using NHC and Its Boron Analogs: A Computational Study” Phys Chem Chem Phys, 2026 DOI: 10.1039/D6CP00474A

C. B. Meenakshy; K. Jayavenugopal; P.G. Biju; A. Deepthi; E. G. Jayasree, “Double (3 + 2) Cycloaddition of Nitrile Imine with a Thiazolo [3,2-a]indole Incorporated 2π-Component—Experimental and Computational Investigation”, Synthesis, 2026, 10.1055/a-2890-0648 

Mohan M, Sudhina S, Meenakshy CB, Ruksana CS, Jayasree EG, Janeesh PA, Deepthi A. Green diastereoselective synthesis of Spiropyrrolidines by the one-pot three component reaction of Isatins, THβC and 5-arylidene-thiazolidine-2, 4-diones and its anticancer evaluation. Bioorganic Chemistry. 2026 Mar 23:109786. 

• 2025

Swathi, T.; Yashoda, M. P.; Raja, S.; Jayasree E. G.; Ramesh, V.; Thivaharan, V. “Experimental and DFT studies of Congo red and AB 113 dyes Removal by Adsorption and Disinfection using Novel Triazine-based Porous Organic Polymer”, J. Molec. Liquids 2025 https://doi.org/10.1016/j.molliq.2025.127628, 429, 127628

Reshma, S.; Jayasree E. G. "Carbonyl and Carbonyl-NHC Ligated Iron Complexes as Catalysts for Markovnikov-Selective Alkyne Hydro- Thiolation and Selenation Reactions: A Mechanistic Study"2025 ChemPhysChem http://dx.doi.org/10.1002/cplu.202400731, 2400731.

Haitham K.R. Al-Sharifi; Devika, K.; Jayasree E. G.; Ani Deepthi “Tryptanthrin Incorporated Spiropiperidine Derivative as a Fluorescent Chemosensor for Picric Acid Detection” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 339, 2025, 126311 https://doi.org/10.1016/j.saa.2025.126311

El Ghozlani, M.; Ouachekradi, M.; Elkacmi, R.; Karzazi, Y.; Zeroual, A.; Bonsy, K. J.; Jayasree, E. G.; Rakib, E. M. (2025) Indium-Catalyzed Reductive Synthesis of 4-Pyrrolyl-N-Methyl-Indazoles: DFT, Molecular Docking, and ADME-Tox Studies for Antibacterial and Anticancer Drug Discovery, Journal of Molecular Structure, 1340, 142486.

Raksha C.; Ansiya, N.; Jayasree E. G.; Akhil S. (2025) “Experimental and theoretical insights into the stability and reactivity of Isatin-derived Schiff bases, Next Materials, 8, 100878, https://doi.org/10.1016/j.nxmate.2025.100878

Gopika, J.; Jayasree E. G.; Swathi M.; Jorge B.; Suja H. Heteropolyacid catalyzed direct transformation of biomass-derivable platform chemicals into alkyl levulinates, Renewable Energy, https://doi.org/10.1016/j.renene.2025.123672

Silpa E. P.; Saumya K.; Suneesh, C. V.; Thomas, P.; Jayasree E. G.; Vairavel, P. and  Anil Kumar, N. V.  “Encapturing triclosan from water using a novel sonoadsorbent triazine polymer with carbohydrazide linkages: experimental and theoretical studies” RSC Advances https://doi.org/10.1039/D5RA02743H

M. Murali; V. P. Murali ; R. O. Jayarajan; Abeesh P.; D. R. Sherin; J. S. Arya; M. M. Vishnu Prasad; E. G. Jayasree; L. K. Nair; S. P. Panicker; K. K. Maiti "Repurposing Nano‐Dimensions of a Small Phytomolecule, Rhein, Into Nano‐Rhein to Unveil Its Efficacy on Hypercalciuria‐Induced Nephropathies on a SERS‐Based Calcification Profiling Platform" Advanced Healthcare Materials, https://doi.org/10.1002/adhm.202504133

M. Mohan; A. A. Amalkrishnan; E. G. Jayasree; K. S. Sandhya; S. Sreejith; Ani Deepthi “Synthesis of Spiropyrrolidine Oxindoles from Isatin-THβC Derived Azomethine Ylide and 3-Arylidene-chroman-4-ones”, 2025, Journal of Molecular Structure, https://doi.org/10.1016/j.molstruc.2025.144474

Pallikkara, A., Ramakrishnan, K., Srinivasan, L., & Jayasree, E. G. (2023). Fathoming into the dynamic interactions on Tetraaminophenylporphyrin hybrid systems via photophysical studies assisted by computational techniques and their role in dye sensitized solar cells. Optical Materials, 142, 114110. 

Philip, S., Jayasree, E. G., & Mohanan, K. (2023). Antiproliferative studies of transition metal chelates of a pyrazolone based hydrazone derivative. Journal of Biomolecular Structure and Dynamics, 41(5), 1730-1744. 

Jayasree, E. G., & Sukumar, C. (2023). Strained thiacyclophanes: Reducing properties and gauge of transannular interactions. Journal of Molecular Graphics and Modelling, 125, 108607. 

Panalukudiyil Vijayan, A., Pallikkara, A., Ramakrishnan, K., Kumar, R. S., & Jayasree, E. G. (2023). A Triazine Based Porous Organic Polymer as an Efficient Hydrogen‐Bond Donor and Acceptor Cooperative Heterogeneous Catalyst for the Synthesis of 2‐Substituted Benzimidazoles. ChemistrySelect, 8(42), e202303092. 

Mohan, M., Eldhose, S. P., & Sudheendranath, A. (2023). Green Stereoselective Synthesis and In Silico Anticancer Evaluation of Tetrahydro-β-carboline-Derived Spiro Heterocycles. Synthesis.

Pallikkara, A., Vijayan, A. P., KUMAR, R. S., Jayasree, E. G., & Ramakrishnan, K. (2023). A Triazine Based Porous Organic Polymer as an Efficient Hydrogen-Bond Donor and Acceptor Cooperative Heterogeneous Catalyst for the Synthesis of 2-Substituted Benzimidazoles. 

• 2021

Remiya, J. P., Sikha, T. S., Shyni, B., Anitha, L., Lakshmi, C. N., & Jayasree, E. G. (2021). Synthesis, spectral characterization and biological evaluations with DFT analysis on molecular geometry and NLO of 1, 4, 7, 10-tetraazacyclotetradecane-11, 14-dione. Journal of the Indian Chemical Society, 98(9), 100132. 

Aswathy, L. B., Deepthi, A., & Jayasree, E. G. (2021). An insight into the dual fluorescence of 3, 6-dihydroxybenzene-1, 2, 4, 5-tetracarboxylic acid tetraethyl ester–An experimental and theoretical study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 252, 119496. 

Jayasree, E. G., & Sukumar, C. (2021). Integrating redox-response in crown ethers by disulfide incorporation: a computational approach. Structural Chemistry, 32, 1833-1842. 

Jayasree, E. G., Sukumar, C., & Asha, S. (2021). A theoretical insight into the reducing properties of bicyclic dithia hydrocarbons and hetero-bicyclic dithiolopyrrolone compounds with rotation-restricted planar disulfide linkage. Structural Chemistry, 32, 107-113. 

Jayasree, E. G., Reshma, S., & Aswathy, M. (2021). Computationally unraveling the mechanism and selectivity of five and six membered N‐heterocyclic carbene‐catalyzed alkyne hydrochalcogenation. International Journal of Quantum Chemistry, 121(13), e26652. 

• 2020

Philip, S., Jayasree, E. G., & Mohanan, K. (2020). Antidiabetic, antioxidant, DFT and molecular docking studies of a triazene derivative and its transition metal complexes. Research on Chemical Intermediates, 46, 75-99. 

Jayasree, E. G., & Sreedevi, S. (2020). A  DFT study on protic solvent assisted tautomerization of heterocyclic thiocarbonyls. Chemical Physics, 530, 110650. 

Jayasree, E. G., & Aswathy, M. (2020). Computational study on atom-economic alkyne hydrotelluration reaction using benchmarked ECP for Te. Journal of Molecular Graphics and Modelling, 100, 107659. 

Jayasree, E. G., & Sukumar, C. (2020). A DFT study on the cleavage of dichalcogenide bridges in cystines and selenocystines: Effect of hydrogen bonding. Inorganica Chimica Acta, 512, 119897. 

• 2019

Balachandran, A. L., Athira, C. S., Deepthi, A., & Jayasree, E. G. (2019). A convenient synthesis of 2, 5-diaroyl-4-hydroxy cyclopent-2-enones incorporating aromatic and heteroaromatic moieties. Synthetic Communications, 49(24), 3401-3411. 

• 2018

Jayasree, E. G., & Sreedevi, S. (2018). Computational study on ionic and ion pair methylation reactions of enethiolates and their lithium salts. Theoretical Chemistry Accounts, 137, 1-13. 

Elambalassery, J. G., & Sreedevi, S. (2018). Qualitative and Quantitative Study on Internal Rotation During Tautomerization of Thione, Selenone, and Tellurone. Journal of Structural Chemistry, 59, 1534-1543. 

• 2017

Jayasree, E. G., & Sreedevi, S. (2017). Density functional evaluation and a feasibility study of intramolecular thione–thiol tautomerization. International Journal of Quantum Chemistry, 117(20), e25427. 

Jayasree, E. G., Mohanan, A., & Reshma, S. (2017). A computational study on the reaction mechanism and energetics of alkyne hydroselenation reactions. Computational and Theoretical Chemistry, 1118, 166-174. 

• 2016

Jayasree, E. G., & Reshma, S. (2016). A computational study on the reaction mechanism and energetics of Markovnikov and anti-Markovnikov addition in alkyne hydrothiolation reactions. Computational and Theoretical Chemistry, 1098, 13-21.

• 2013

Hnyk, D., & Jayasree, E. G. (2013). Cationic closo‐carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability?. Journal of Computational Chemistry, 34(8), 656-661. 

A Computational Study on the Enolization of Acetone – Reaction Mechanism and Substituent Effects.” Jayasree E. G.; Dhanya M. Scientia 2013. (ISSN: 0976-8289).

• 2008

Streitwieser, A., Jayasree, E. G., Hasanayn, F., & Leung, S. H. (2008). A theoretical study of SN2′ reactions of allylic halides: role of ion pairs. The Journal of Organic Chemistry, 73(23), 9426-9434. 

• 2007

Streitwieser, A., & Jayasree, E. G. (2007). Theoretical study of the effect of coordinating solvent on ion pair SN2 Reactions: the role of unsymmetrical transition structures. The Journal of Organic Chemistry, 72(5), 1785-1798. 

Streitwieser, A., Liang, J. C. Y., Jayasree, E. G., & Hasanayn, F. (2007). Evaluation of two computational models based on different effective core potentials for use in organocesium chemistry. Journal of Chemical Theory and Computation, 3(1), 127-131. 

• 2006

Jemmis, E. D., Jayasree, E. G., & Parameswaran, P. (2006). Hypercarbons in polyhedral structures. Chemical Society Reviews, 35(2), 157-168.*

• 2005

Streitwieser, A., Jayasree, E. G., Leung, S. H., & Choy, G. C. (2005). A theoretical study of substituent effects on allylic ion and ion pair SN2 reactions. The Journal of Organic Chemistry, 70(21), 8486-8491. 

• 2004

Kommana, P., Satish Kumar, N., Vittal, J. J., Jayasree, E. G., Jemmis, E. D., & Kumara Swamy, K. C. (2004). Does a sterically bulky group occupy the equatorial site in trigonal bipyramidal phosphorus?. Organic Letters, 6(2), 145-148. 

Jayasree, E. G. (2004). Theoretical studies on tricarba-substitution, encapsulation and condensation in polyhedral boranes (Doctoral dissertation, University of Hyderabad). 

• 2003

Jemmis, E. D., & Jayasree, E. G. (2003). Analogies between boron and carbon. Accounts of chemical research, 36(11), 816-824. **

Jemmis, E. D., & Jayasree, E. G. (2003). The rearrangement of dicarboranyl methyl cation: A possible synthetic strategy toward cationic closo-tricarbaboranes. Inorganic chemistry, 42(24), 7725-7727. 

Jemmis, E. D., Saradha, R., Saieswari, A., & Jayasree, E. G. (2003). Ab-initio molecular orbital studies on the structural isomers of C 3 Si 2 H 4. 

• 2002

Jemmis, E. D., & Jayasree, E. G. (2002). The Relation Between Polyhedral Borane Sandwiches and Endohedral Complexes; the Electronic Structure and Stability of X@ Y m B n H n+m q (X= He, Ne, Li, Be; Y= B, C, Si; m= 0-3; n= 12-9; q=-2 to+ 2),(C 2 B 4 H 6) 2 X q (X= Li, Al, Si; q=-3,-1, 0) and X 2@ B 17 H 17 q (X= He, Li; q=-2, 0). Collection of Czechoslovak chemical communications, 67(7), 965-990. 

• 2001

Jemmis, E. D., Ramalingam, M., & Jayasree, E. G. (2001). Cationic Closo Carboranes—Promising Weakly Coordinating Ions. Journal of Computational Chemistry, 22(13), 1542-1551. 

* CSR issue has its cover picture on the related article (Issue2, 2006) and has been selected as best cover picture for beautiful science in 2006. 

** Report: Chemical & Engineering News has a report on our 2003 Acc. Chem. Res. Paper by Stephen K. Ritter (2004, 82, 28-32)