• Computational Chemistry
• Machine Learning Applications in Science
• Prebiotic Reactions, Nanoclusters

Professor (2024-Present): School of Digital Sciences
Associate Professor (2016-2023): Indian Institute of Technology Kharagpur
Associate Professor (2010-2016): Indian Institute of Technology Kharagpur
2006-2010 Post-Doctoral Fellowships: University of Bonn, Germany; Max-Planck
Institut für Kohlenforschung, Germany

1. “Computational discovery of high-performance B–Al–Ga nanoclusters for oxygen reduction reaction catalysis” Pratik Sarkar, Maya Khatun, and Anakuthil Anoop, Physical Chemistry Chemical Physics, 2025, DOI:10.1039/D5CP03587B

2. “Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework.” Sandip Giri, Sayon Satpati, Tarun Roy, Subhas Ghosal, Anakuthil Anoop, Journal of Computational Chemistry, 2025, 46(25), e70236.

3. “Bonding and Stability in Six-Atom Nanoclusters of Boron, Aluminum, and Gallium” Maya Khatun, Pratik Sarkar, Sunanda Panda, and Anakuthil Anoop, Polyhedron, 2025. 281, 117703

4. “Computational Investigation of Cytochrome P450-Catalyzed Oxetane Formation in Taxol Biosynthesis” Surajit Nandi, Rohan Sharma, Subhajit Mandal, Pankaz K. Sharma, Parayil Kumaran Ajikumar, Anakuthil Anoop Biochemistry, 2025, DOI: 10.1021/acs.biochem.5c00175

5. “Exploring the therapeutic potential of Zonisamide derivatives through molecular docking and dynamic studies with GABARAP” Megha P Nambiar, Anakuthil Anoop, Biju AR, Indian Journal of Biochemistry and Biophysics (IJBB), 2025, 62(7), DOI: 10.56042/ijbb.v62i7.16596

6. “Hydrogen Bond-Assisted Excited State Switching and Fluoride Responsive Behavior of Orthogonal Spiroborate Ester Derived from Naturally Occurring α-Mangostin” Swathy Unnikrishnapillai Saraswathy, Lekshmi Chandranpillai Lalithabai, Sandip Giri, Safa Ayoob, Simimole Haleema, Anakuthil Anoop, Sumalekshmy Sarojiniamma, European Journal of Organic Chemistry, Volume 28, Issue 21, e202401411

7. “Lattice Modulation on Singlet-Triplet Splitting of Silver Cluster Boosting Near-Unity Photoluminescence Quantum Yield” Wei-Dong Tian, Chengkai Zhang, Sayan Paul, Wei-Dan Si, Zhi Wang, Pan-Pan Sun, Anakuthil Anoop, Chen-Ho Tung, Di Sun Angewandte Chemie International Edition, 2025, 64 (11), e202421656

8. “Exploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces” Arka Prava Sarkar, Rahul Sahu, Sandip Giri, Anakuthil Anoop, Sandeep K. Reddy Langmuir, 2025, DOI: 10.1021/acs.langmuir.4c03883

Selected Publications (up to 2024)

1. Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD-DFT Study on Phenothiazine Systems, Moumita Banerjee, Anakuthil Anoop, Chemistry – A European Journal, 2024, DOI: 10.1002/chem.202304206

2. Potential Prebiotic Pathways in Extraterrestrial Atmosphere: A Computational Exploration of HCN and NH3 Reactions, Sunanda Panda, Anakuthil Anoop, ACS Earth and Space Chemistry, 2024, DOI:10.1021/acsearthspacechem.3c00321

3. Repurposing Bial’s Reaction to Engender Donor–Acceptor Stenhouse Adducts: A Computational Investigation”, Moumita Banerjee, Prakash R. Chandran, Sobha Vijayan Nair, Anakuthil Anoop, Journal of Photochemistry and Photobiology A: Chemistry, 2024, 449, 115408, DOI:10.1016/j.jphotochem.2023.115408

4. Computational Studies on the Tropylium-Catalyzed Carboxylic Acid O-H Insertion with Diazoesters: The Role of Homoaromaticity, Anakuthil Anoop, Venkataraman Ganesh European Journal of Organic Chemistry, 2023, DOI: 10.1002/ejoc.202300658

5. Exploring the Chemical Space of C 2 H 3 NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life”, Sunanda Panda, Ayusman Chiranjibi, Devesh Awasthi, Subhas Ghosal, and Anakuthil Anoop, ACS Earth and Space Chemistry, 2023, 7(9), 1739–1752, DOI: 10.1021/acsearthspacechem.3c00113

6. Nanoclusters and Nanoalloys of Group 13 Elements (B, Al, and Ga): Benchmarking of Methods and Analysis of their Structures and Energies, Maya Khatun, Pratik Sarkar, Sunanda Panda, Lazumla T. Sherpa, and Anakuthil Anoop Physical Chemistry Chemical Physics, 2023, 25, 19986 – 20000 DOI: 10.1039/D2CP05833B

7. Performance of Density Functionals and Semiempirical 3c Methods for Small Gold–Thiolate Clusters” Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, and Anakuthil Anoop The Journal of Physical Chemistry A, 2023, 127, 10, 2242–2257. DOI: 10.1021/acs.jpca.2c07561

8. Insights into the Active Catalyst Formation from Di-nuclear Palladium Acetate in Pd Catalyzed Coupling Reactions: A DFT study, Saikat Roy, Anakuthil Anoop The Journal of Physical Chemistry A, 2022, 126, 46, 8562–8576 DOI: 10.1021/acs.jpca.2c03762

9. Why an integrated approach between search algorithms and chemical intuition is necessary?, Venkatesan Samy Thimmakondu, Aland Sinjari, Diego Inostroza, P Vairaprakash, Krishnan Thirumoorthy, Saikat Roy, Anakuthil Anoop, and William Tiznado, Physical Chemistry Chemical Physics, 2022, 4, 11680-11686, DOI:
   10.1039/D2CP00315E

10. Switching photorelease to singlet oxygen generation by oxygen functionalization of phenothiazine photocages, Mamata Ojha, Moumita Banerjee, Souvik Ray, Amit Kumar Singh, Anakuthil Anoop, and N. D. Pradeep Singh, Chemical Communications, 2022, 58, 2754-2757, doi: 10.1039/D1CC06950K

11. Significance of Conformational Analysis in the Computational Studies of the reactions in a Flexible Substrate: Tandem C-C Coupling and C-H Activation Reaction of a Diene, Davuluri Yogeswara Rao, Anakuthil Anoop, The Journal of Physical Chemistry C 2020, 124(1) pp 582-593

12. A Global Optimizer for Nanoclusters, Maya Khatun, Rajat Shubhro Majumdar, Anakuthil Anoop Frontiers in Chemistry 2019, 644
    13. Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search, Surajit Nandi, Debankur Bhattacharyya, Anakuthil Anoop Chemistry – A European Journal 2018, 24 (19) pp 4885

13. A tabu-search based strategy for modeling molecular aggregates and binary reactions Surajit Nandi, Suzanne R. McAnanama-Brereton, Mark Paul Waller, Anakuthil Anoop Computational and Theoretical Chemistry 2017, 1111, 69-81

14. Does the Mechanism of the Garratt-Braverman Cyclization Differ with Substrates? A Computational Study on Bispropargyl Sulfones, Sulfides, Ethers, Amines and Methanes, Saibal Jana and Anakuthil Anoop Journal of Organic Chemistry, 2016 81 (17), pp 7411-7418

15. A p-Hydroxyphenacyl–Benzothiazole–Chlorambucil Conjugate as a Real-Time- Monitoring Drug-Delivery System Assisted by Excited-State Intramolecular Proton Transfer, Shrabani Barman, Sourav K. Mukhopadhyay, Sandipan Biswas, Surajit Nandi, Moumita Gangopadhyay, Satlahari Dey, Anakuthil Anoop, N. D. Pradeep Singh Angewandte Chemie International Edition 2016 55(13) 4194-4198

16. Effect of π-π Interaction in Bergman cyclisation, Saibal jana and Anakuthil Anoop Physical Chemistry Chemical Physics, 2015 17 (44), pp. 29793-29802
    18. Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN, Eliot Boulanger, Anakuthil Anoop, Dana Nachtigallova, Walter Thiel, Mario Barbatti Angewandte Chemie International Edition 2013 52 8000-8003

17. Development of 1-Hydroxy-2(1H)-quinolone based photoacid generators and photoresponsive polymer surfaces, Mohammed Ikbal, Rakesh Banerjee, Dibakar Dhara, Anakuthil Anoop, N. D. Pradeep Singh, Chemistry – A European Journal 2012, 18(38) 11968-11975

18. Enzyme-free colorimetric assay of serum uric acid, Raj Kumar Bera, Anakuthil Anoop, and C. Retna Raj Chemical Communications 2011, 47, 11498-11500

19. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation, Anakuthil Anoop, Walter Thiel, Frank Neese, Journal of Chemical Theory and Computation, 2010, 6, 3137–3144.

20. Insights into the Chemistry of Transient P-Chlorophosphanyl Complexes, Aysel Özbolat-Schön, Maren Bode, Gregor Schnakenburg, Anakuthil Anoop, Maurice van Gastel, Frank Neese, and Rainer Streubel, Angewandte Chemie International Edition, 2010, 49, 6894–6898.

21. Steering the Surprisingly Modular π-Acceptor Properties of N-Heterocyclic Carbenes: Implications for Gold Catalysis, Manuel Alcarazo, Timon Stork, Anakuthil Anoop, Walter Thiel, and Alois Fürstner, Angewandte Chemie International Edition, 2010, 122, 14, 2596-2600.

22. Catalysis via Homolytic Substitutions with C-O and Ti-O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron Steps, Andreas Gansäuer, Andre Fleckhaus, Manuel Alejandre Lafont, Andreas Okkel, Konstantinos Kotsis, Anakuthil Anoop, and Frank Neese, Journal of the American Chemical Society, 2009, 131, 46, 16989–16999.

23. Coordination Chemistry at Carbon, Manuel Alcarazo, Christian W. Lehmann, Anakuthil Anoop, Walter Thiel, and Alois Fürstner, Nature Chemistry, 2009, 1, 295- 301.

24. Structure and Bonding in Neutral and Cationic 14-Electron Gold Complexes Alkyne π-Complexes, Susanne Flügge, Anakuthil Anoop, Richard Goddard, Walter Thiel, and Alois Fürstner, Chemistry – A European Journal, 2009, 15, 8558-8565.

25. Nonplanarity at tri-coordinated aluminum and gallium: Cyclic structures for X 3 H n (X = B, Al, Ga) Gantasala N. Srinivas, Anakuthil Anoop, Eluvathingal D. Jemmis, Tracy P. Hamilton, Koop Lammertsma, Jerzy Leszczynski and Henry F. Schaefer, III Journal of the American Chemical Society. 2003, 125, 52, 16397-16407.

26. Control of stability through overlap matching: closo-carborynes and closo- silaborynes, Boggavarapu Kiran, Anakuthil Anoop, and Eluvathingal D. Jemmis, Journal of the American Chemical Society, 2002, 124, 16, 4402-4407.

• Kerala State Council for Science Technology
  and Environment (KSCSTE) Research Fellowship (2014).
• SPEED-IT Scholarship (2011).
• Best Outgoing Student Award from College of
  Applied Science-Nattika (2011)