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Biosketch
Education:
Ph.D. in Computational Chemistry, Indian Institute of Chemical Technology, Hyderabad, 2014
Experience:
DST Scientist (WOSA), IIT Palakkad (Since March 2023)
Institute Postdoctoral fellow, IIT Palakkad (2021 - 2023)
Postdoctoral Researcher, The University of Dublin, Ireland (2015 - 2020)
International Visiting Researcher, National Institute of Natural Sciences (NINS), Japan. (2010)
Junior Research Fellow, Indian Institute of Science, Bangalore. (2008)
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Research
My research interests are in computational chemistry, focusing on the theoretical modeling of molecules and materials for applications spanning energy, environmental science, and functional nanomaterials. My work emphasizes developing a fundamental understanding of structure-property-function relationships using state-of-the-art electronic structure methods, with the goal of enabling the rational design of advanced materials. A significant part of my research has focused on noncovalent interactions at interfaces, where I investigated adsorption mechanisms and electronic structure modulation in low-dimensional systems relevant to pollutant capture, surface selectivity, and biomolecular sensing. These studies highlight the critical roles of dispersion, electronic delocalization, and local structural heterogeneity. In parallel, I have explored the structural, electronic, and optical properties of organic–inorganic lead-free hybrid perovskites, employing advanced approaches including many-body perturbation theory to assess their potential for photovoltaic applications. Throughout my work, I have actively engaged in interdisciplinary collaborations, providing theoretical insight that bridges molecular scale interactions and material level functionality.
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Teaching
Course Instructor for the following courses at IIT Palakkad
1. Odd Sem 2021-2022: CY1011 Thermodynamics, Kinetics and Organic Chemistry
2. Even Sem 2022-2023: CY1021 Theoretical and Inorganic Chemistry
3. Summer 2022-2023: CY1011 Thermodynamics, Kinetics and Organic Chemistry
4. Odd Sem 2023-2024: CY1040 Basic Chemistry for Engineers
5. Even Sem 2023-2024: CY4001 Industrial Chemistry
6. Odd Sem 2024-2025: CY4003 Introduction to Nanosciences and Nanotechnology
7. Even Sem 2025-2026: CY4001 Industrial Chemistry
8. Odd Sem 2025-2026: CY4003 Introduction to Nanosciences and Nanotechnology
9. Even Sem 2025-2026: CY4001 Industrial Chemistry
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Additional Information
TitlePublicationsDescription
At IIT Palakkad
35. D. Umadevi*, How Much Nitrogen is Enough? Electronic Structure Control of Aromatic Adsorption on Two-Dimensional Covalent Organic Frameworks.Phys. Chem. Chem. Phys. 2026, in revision
34. D. Umadevi*, Paraben Adsorption on Carbon-based 2D Nanomaterials: Molecular Mechanisms and Implications for Environmental Pollutant Detection. RSC Adv., 2026, 16, 2732–2742 (Impact Factor: 4.6, Times Cited: 0)
33. S. Shanmugaraju, D. Umadevi, A. J. Savyasachi, C. S. Hawes, J. A. Kitchen, G. J. McManus, T. Gunnlaugsson, Real‐Time In Situ Imaging of Aggregation‐Induced Emission and Solvent‐Guided Morphogenesis of a “V‐Shaped” 4‐Amino‐1, 8‐Naphthalimide Tröger's Base Supramolecular Scaffold. Small Sci, 2025, 5, e202500386 (Impact Factor: 3.5, Times Cited: 0)
32. K. Lakavath, C. Kafley, R.A. Sukumaran, D. Umadevi, Y.G. Kotagiri, Advanced Molecularly Imprinted Polymer-Based Electrochemical Nanosensor for the Sensitive Detection of Atrazine in Agricultural Fields. J. Environ. Chem. Eng., 2025, 13, 117673 (Impact Factor: 7.2, Times Cited: 2)
31. M. K. Noushija, S. Hanson, D. Umadevi*, N. Mishra*, S. Shanmugaraju*, A Simple Water‐Soluble TREN‐1, 8‐aphthalimide Fluorescent “Turn‐On” PET Sensor for Selective and Reversible Detection of Cu (II) Ion and Application in Cellular Imaging. Chem. Asian J., 2025, e70309 (Impact Factor: 3.3, Times Cited: 2)
30. G. Kalaiarasi, A. Shanmughan, Y. Jegadeesan, M. K. Noushija, A. Vamshi Krishna, H. Gangadharan, D. Umadevi*, S. Shanmugaraju* Recent progress in fluorescence-based chemosensing of pesticides Sens. Diagn., 2025, 4, 460-488 (Impact Factor: 3.5, Times Cited: 3)
29. B. Mohan, A. Shanmughan, A. Vamshi Krishna, M. Noushija, D. Umadevi*, S. Shanmugaraju* Porous organic polymers-based fluorescent chemosensors for Fe (III) ions-a functional mimic of siderophores. Front. Chem. 2024, 12, 1361796. (Impact Factor: 4.2, Times Cited: 5)
28. B. Mohan, D. Sarkar, P.R. Lakshmi, D. Umadevi*, S. Shanmugaraju, N-aryl-4-amino-1, 8-naphthalimide Tröger's bases-based internal charge transfer (ICT) fluorescence ‘turn-on’chemosensors for volatile organic amines. J Photochem Photobiol A 2023, 441, 114727 (Impact Factor: 4.7, Times Cited: 6)
27. A. Shanmughan, MA. Nithasha, B. Mohan, D. Umadevi*, S. Shanmugaraju, Troger’s base-containing fluorenone organic polymer for discriminative fluorescence sensing of sulfamethazine antibiotic at ppb level in the water medium. Polym. Chem. 2023, 14, 4153-4159. (Impact Factor: 4.6, Times Cited: 6)
26. B. Mohan, D. Umadevi, S. Shanmugaraju, Discriminative turn-on fluorescence sensing of volatile halogenated solvents using a cleft-shaped 4-amino-1, 8-naphthalimide Trogers base fluorophore. Sens. Diagn., 2023, 2, 262-267 (Impact Factor: 4.1, Times Cited: 15)
25. B. Mohan, S. Estalayo-Adrián, D. Umadevi, B. Poulsen, S. Blasco, G. McManus, T. Gunnlaugsson, S. Shanmugaraju, Design, Synthesis, and Anticancer Studies of a p-Cymene-Ru(II)-Curcumin Organometallic Conjugate Based on a Fluorescent 4-Amino-1,8-naphthalimide Troger’s Base Scaffold. Inorg. Chem. 2022, 61, 11592-11599 (Impact Factor: 4.7, Times Cited: 20)
24. B. Mohan, P. Balakrishnan, D. Umadevi, S. Shanmugaraju, A simple 4-amino-1, 8-naphthalimide hydrazine based “turn-on” fluorescent chemosensor for selective and reversible detection of Zn (II) ion. Inorg. Chim. Acta, 2022, 533, 120798 (Impact Factor: 3.2, Times Cited:18)
23. A. Shanmughan, P.R. Lakshmi, D. Umadevi, S. Shanmugaraju, Discriminative fluorescent sensing of nitro-antibiotics at ppb level using N-Phenyl-amino-1, 8-naphthalimides chemosensors. Results. Chem. 2022, 4, 100546 (Impact Factor: 4.2, Times Cited: 8)
22. T. Gorai, J. I. Lovitt, D. Umadevi, G. McManus, T. Gunnlaugsson Hierarchical supramolecular coassembly formation employing multicomponent light harvesting charge transfer interactions giving rise to long wavelength emitting luminescent microspheres. Chem. Sci., 2022, 13, 7805-7813 (Impact Factor: 7.5, Times Cited:17)
Before IIT Palakkad
21. J. I. Lovitt, D. Umadevi, B. Twamley, T. Gunnlaugsson and S. Shanmugaraju, Synthesis and structural characterisation of two Cd(II) coordination polymers from a luminescent 4-amino-1,8-naphthalimide Tröger’s base supramolecular scaffold. Supramol. Chem., 32 (12), 2020, 620-633 (Impact Factor: 2.6, Times Cited:22)
20. J. M. Delente, D. Umadevi, K. Byrne, W. Schmitt, G. W. Watson, T. Gunnlaugsson and S. Shanmugaraju, Hyper-crosslinked 4-amino-1,8-naphthalimide Tröger’s base containing pyridinium covalent organic polymer for discriminative fluorescent sensing of chemical explosives. Supramol. Chem., 32 (9), 2020, 508-517. (Impact Factor: 2.6, Times Cited: 14)
19. J. M. Delente, D. Umadevi, S. Shanmugaraju, O. Kotova, G. W. Watson and T. Gunnlaugsson, Aggregation induced emission (AIE) active 4-amino-1,8-naphthalimide-Tröger's base for the selective sensing of chemical explosives in competitive aqueous media. Chem. Commun., 56 (17), 2020, 2562-2565. (Impact Factor: 4.2, Times Cited: 74)
18. D. Umadevi* and G. W. Watson, Quasiparticle GW calculations on lead-free hybrid germanium iodide perovskite CH3NH3GeI3 for photovoltaic applications. ACS Omega, 4 (3), 2019, 5661-5669. (Impact Factor: 4.3, Times Cited: 31)
17. S. Shanmugaraju, D. Umadevi, L. M. González-Barcia, J. M. Delente, K. Byrne, W. Schmitt, G. W. Watson and T. Gunnlaugsson, “Turn-on” fluorescence sensing of volatile organic compounds using a 4-amino-1,8-naphthalimide Tröger’s base functionalised triazine organic polymer. Chem. Commun., 55 (81), 2019, 12140-12143. (Impact Factor: 4.2, Times Cited: 60)
16. S. Shanmugaraju, B. C. Poulsen, T. Arisa. D. Umadevi, H. L. Dalton, C. S. Hawes, S. Estalayo-Adrián, A. J. Savyasachi, G. W. Watson, D. C. Williams and T. Gunnlaugsson, Synthesis, structural characterisation and antiproliferative activity of a new fluorescent 4-amino-1, 8-naphthalimide Tröger's base–Ru (ii)–curcumin organometallic conjugate. Chem. Commun., 54 (33), 2018, 4120-4123. (Impact Factor: 4.2, Times Cited: 44)
15. S. Shanmugaraju, D. Umadevi, A. J. Savyasachi, K. Byrne, M. Ruether, W. Schmitt, G. W. Watson and T. Gunnlaugsson, Reversible adsorption and storage of secondary explosives from water using a Trogers base-functionalized polymer. J. Mater. Chem A, 5 (47), 2017, 25014-25024. (Impact Factor: 9.5, Times Cited: 34)
14. S. Shanmugaraju, C. Dabadi, K. Byrne, A. J. Savyasachi., D. Umadevi, W. Schmitt, J. A. Kitchen and T. Gunnlaugsson, A supramolecular Trogers base derived coordination zinc polymer for fluorescent sensing of phenolic-nitroaromatic explosives in water. Chem. Sci., 8 (2), 2017, 1535-1546. (Impact Factor: 7.5, Times Cited: 188)
13. S. Panigrahi, D. Umadevi and G. N. Sastry, Anomalous lithium adsorption propensity of monolayer carbonaceous materials: A density functional theory study. J. Chem. Sci., 128 (10), 2016, 1641-1649. (Impact Factor: 2.0, Times Cited: 1)
12. D. Umadevi,* and G. N. Sastry, Graphane versus graphene: A computational investigation of the interaction of nucleobases, amino acids, heterocycles, small molecules, metal ions and onium ions. Phys. Chem. Chem. Phys., 17 (45), 2015, 30260-30269. (Impact Factor: 2.9, Times Cited: 32)
11. D. Umadevi, and G. N. Sastry, Saturated versus unsaturated hydrocarbon interactions with carbon nanostructures. Front. Chem., 2 (75), 2014, 1-11. (Impact Factor: 4.2, Times Cited: 13)
10. D. Umadevi, S. Panigrahi and G. N. Sastry, Noncovalent interaction of carbon nanostructures. Acc. Chem. Res., 47 (8), 2014, 2574-2581. (Impact Factor: 17.7, Times Cited: 198)
9. D. Umadevi and G. N. Sastry, Feasibility of carbon nanomaterials as gas sensors: A computational investigation. Curr. Sci., 106 (9), 2014, 1224-1234. (Impact Factor: 1.1, Times Cited: 35)
8. D. K Mohapatra, G. Umamaheshwar, M. M. Rao, D. Umadevi and J. S. Yadav, Concise total synthesis of botryolide B. RSC Adv., 4 (16), 2014, 8335-8340. (Impact Factor: 4.6, Times Cited: 11)
7. J. R. Premkumar, D. Umadevi, and G. N. Sastry, Quantifying dispersion interaction: a study of alkane and alkene dimers. Indian J. Chem. Sect B, 53A, 2014, 985-991. (Impact Factor: 0.5, Times Cited: 8)
6. D. Umadevi and G. N. Sastry, Impact of the chirality and curvature of carbon nano-structure on their interaction with aromatics and amino acids. ChemPhysChem, 14 (11), 2013, 2570-2578. (Impact Factor: 2.2, Times Cited: 50)
5. D. Umadevi, S. Panigrahi and G. N. Sastry, Towards understanding the noncovalent functionalization of carbon nanostructures: A computational perspective. ISRAPS Bulletin, 25 (4), 2013, 35-37. (Impact Factor: N/A, Times Cited: 0)
4. D. Umadevi and G. N. Sastry, Metal ion binding with carbon nanotubes and graphene: Effect of chirality and curvature. Chem. Phys. Lett., 549, 2012, 39-43. (Impact Factor: 3.1, Times Cited: 60)
3. B. Sharma, D. Umadevi and G. N. Sastry, Contrasting preferences of N and P substituted heteroaromatics towards metal binding: Probing the regio-selectivity of Li+ and Mg2+ binding to (CH)6-m-nNmPn. Phys. Chem. Chem. Phys., 14 (40), 2012, 13922-13932. (Impact Factor: 2.9, Times Cited: 19)
2. D. Umadevi and G. N. Sastry, Quantum mechanical study of physisorption of nucleobases on carbon materials: Graphene versus carbon nanotubes. J. Phys. Chem. Lett., 2 (13), 2011, 1572-1576. (Impact Factor: 5.7, Times Cited: 195)
1. D. Umadevi and G. N. Sastry, Molecular and ionic interaction with graphene nanoflakes: A computational investigation of CO2, H2O, Li, Mg, Li+, Mg2+ interaction with polycyclic aromatic hydrocarbons. J. Phys. Chem. C, 115 (19), 2011, 9656-9667. (Impact Factor: 3.2, Times Cited: 127)
TitleExternally Funded ProjectsDescriptionProject Title: Computational Evaluation of Hybrid Perovskite Materials for Photovoltaic
Role: PI
Reference No.: GOIPD/2015/290
Duration: October 2015-September 2017
Cost: Rs. 8000000
Funding agency: Irish Research Council (IRC), Ireland (International)
Project Title: Two Dimensional Frameworks: Design Principles in Sustainable Energy and Environment
Role: PI
Reference No.: DST/WOS-A/CS-68/2021
Duration: March 2023 – March 2026
Cost: Rs. 3200000
Funding agency: DST, India (National)
Project Title: Design of Novel Buckybowls: An Interplay between Experiment and Theory
Role: International Visiting Researcher
Host: National Institute of Natural Sciences (NINS), Japan.
Duration: May 2010 to July 2010
Cost: Rs. 200000
Funding agency: IMS International Joint Research Program (International)
TitleAwards and RecognitionsDescription- Awarded DST Women Scientist research grant (DST-WOSA), by Department of Science and Technology, India, 2023
- Outstanding Reviewer Award by the Journal “Applied Surface Science” (Elsevier), 2017.
- Irish Research Council Postdoctoral Fellowship from the Government of Ireland, 2015.
- IMS International Joint Research Program Fellowship to visit the Institute of Molecular Sciences (IMS), National Institute of Natural Sciences (NINS), Japan, 2010.
- Best Poster Award at the Theoretical Chemistry Symposium held at IIT Guwahati, India, 2012.
- Qualified CSIR-JRF Government of India, 2009.
- Qualified “Graduate Aptitude Test in Engineering (GATE) in Chemistry 2009”, Government of India, 2009.
- Best Oral Presentation Award (III place) on “Alternatives for petrol” at Thiagarajar College, Madurai, India, 2007.
- Best Oral Presentation Award (III place) on “Medical Applications of Nanochemistry” held at Thiagarajar College, Madurai, India, 2005.
- Best Oral Presentation Award (II place) on “Nanochemistry” symposium held at Lady Doak College, Madurai, India, 2005.
- Best Oral Presentation Award (II place) on “Structure and mechanism of ion channels” held at Thiagarajar College, Madurai, India, 2005.
- Best Oral Presentation Award (II place) at “Recent trends in Chemistry” seminar held at Fatima College, Madurai, India, 2004.
- General Proficiency Award in the school level, 2000.
- National Level Merit Scholarship by the government of India (2000-2005).
TitleResearch Talks Delivered and Outreach activitiesDescription- July 2019: Delivered an invited talk on "Functionalization of Graphene and Carbon nanotubes: A Computational Perspective" at an international conference on Frontier Areas of Chemistry held at The American College, Madurai.
- August 2019: Delivered an invited talk on "Challenges and Advances in Computational Chemistry " at Fatima College, Madurai.
- May 2020: Delivered an invited talk on “Computational design of next-generation materials for solar cell application” at the international webinar in chemistry conducted by The American College, Madurai.
- June 2023: Delivered an invited talk on “Noncovalent interactions” at the National seminar in PSGR Krishnammal College for Women, Coimbatore.
- Oct 2023: Delivered an invited talk on “Can we make the world a better place by doing research?” at the National Seminar on CAMPUS - CORPORATE - COMMUNITY – CONNECT at Fatima College, Madurai.
- Feb 2024: Delivered an invited lecture on “Computational Chemistry for Sustainable Future” at Mendeleev’s Chemistry Club, Department of Chemistry, St. Joseph's College, Trichy.
- August 2024: Delivered a lecture as a resource person for the Faculty Development Programme on "Advancements in Material Science Research" at PSGR Krishnammal College for Women, Coimbatore.
- February 2025: Delivered an invited lecture on “Modeling Carbon Based Nanomaterials in Pursuit of Environmental Remedies” at the International Conference on Advances in Functional Materials, St. Joseph's College, Trichy.
- February 2025: Delivered an invited talk at the International Conference on Advanced Materials for Health, Environment and Energy at IUST Kashmir, India.
