25. Y Yifei, Athulya S. Palakkal, Saad Aldin Mohamed, J Jiang, Digital Design and Discovery of Biological Metal−Organic Frameworks for Gas Signaling, Digital Discovery 2025. Just accepted.

24. Y Yifei, Athulya S. Palakkal, D N Loh,J Jiang, Are Hemilabile Metal−Organic Frameworks Overlooked as Promising Water-Stable Adsorbents? Elucidating Their Physical and Hydrolytic Properties Using Machine-Learned Potentials  , ChemAxiv  2025. DOI: 10.26434/chemrxiv-2025-m5mk0 

23. Z Zhiming, Athulya S. Palakkal, X Wu,J Jiang, Z jiang, Discovering Ultra-Stable Metal-Organic Frameworks for CO2 Capture from a Wet Flue Gas: Integrating Machine Learning and Molecular Simulation , Environmental Science & Technology  2025,59,18,9123-9133. DOI: https://doi.org/10.1021/acs.est.5c00768 

22. P P Mondal , Athulya S. Palakkal, S Neogi, Water-Resistant Fluoro-Switchable MOF and Reconfigurable Bio-Composite for Nanomolar Level Ultra-Fast Monitoring of Organo-Arsenic and Antibiotic Feed-Additives, Small 2025,2501941. DOI: https://doi.org/10.1002/smll.202501941  

21. R chand , Athulya S. Palakkal, M Neem, S Neogi, Custom-Designed Robust MOF-Catalyst for Scalable 1,4-DHP Drugs With H–Bonding-Mediated Tandem Hantzsch Condensation and Shape-Reliant Friedel-Crafts Alkylation., Small 2025,21,21,2501767. DOI: https://doi.org/10.1002/smll.202501767 

20. Wenqiang Zhang , Hong Jiang, Yikuan Liu , Yue Hu , Athulya S. Palakkal , .. Duan, Metal-halide porous framework superlattices., Nature 2025,638,418-424. DOI:doi.org/10.1038/s41586-024-08447-0 

pages

418–424 (2025) 2025. https://doi.org/10.1038/s41586-024-08447-0 

19. M Neem, P P Mondal, Athulya S. Palakkal, S Neogi, Custom-built charged covalent-organic polymer for elevated-temperature boosted separation cum selective and benign fixation of CO2 with bi-phasic iodine scavenging., Chemical Engineering Journal 2024,504,158981. DOI: https://doi.org/10.1016/j.cej.2024.158981 

 18. A Pandit, P P Mondal, Athulya S. Palakkal, S Neogi,Open-Metal and Carboxamide-Tethered Redox-Active Undulated Framework for Mild-Condition Synthesis of Therapeutic Drugs and Tandem Catalysis with Size-Selectivity., Small 2024,21,8,2411300. DOI: 10.1002/smll.202411300 

17. Yifei Yue, Athulya S. Palakkal, Saad Aldin Mohamed, Jianwen Jiang, Accelerating Discovery of Mechanically Stable Metal-Organic Frameworks for Vinylidene Fluoride Storage by Active Learning ., ACS Applied Materials and Interfaces 2024,16,43,58754-58763.DOI:  https://doi.org/10.1021/acsami.4c14983 

14. Athulya S. Palakkal, Renjith S. Pillai, Unraveling the Role of Fullerene Encapsulation Driven CO2 Capture in Square Pillared Bio-HOF Under Humid Condition by Advanced Molecular Simulation., Separation and Purification Technology 2023 ,124650,1383-5866. DOI: 10.1016/j.seppur.2023.124650 

10.Nilanjan Seal, Partha Pratim Mondal, Athulya S. Palakkal, Renjith S. Pillai, and Subhadip Neogi, Site-Memory-Triggered Reversible Acronym Encryption in a Nitrogen-Rich Pore-Partitioned MOF for Ultrasensitive Monitoring of Roxarsone and Dichloran over Multiple Platform. Applied material and Interface 2023,15,47,54397-54408.  DOI:10.1021/acsami.3c11197

9. Athulya S. Palakkal, Renjith S. Pillai, Discovering the Impact of Targeted Defects in SP-MOF for CO2 Capture from Flue gas in Presence of Humidity through Computational Modelling. Journal of CO2 Utilization, 2022,66,102264. DOI:10.1016/j.jcou.2022.102264. 

8. Athulya S. Palakkal, Renjith S. Pillai, Evaluating the performance of Cr-Soc-MOF Super-Adsorbents for CO2 capture from flue gas under humid conditions through molecular simulation., Separation and Purification Technology 2022, 295, 121298. DOI: 10.1016/j.seppur.2022.121298

7. Athulya S. Palakkal, Sujitha. T, Renjith. S. Pillai, Molecular Level Investigation on the Impact of Geometric Isomers as Fluorinated Ligands in SIFSIX MOF for Natural Gas Sweetening., Separation Science and Technology 2022,57,16,2554-2565 DOI: 10.1080/01496395.2022.2083639

6. Athulya S. Palakkal, Renjith S. Pillai, Fluorinated Metal Organic Frameworks, MFFIVE-Ni-L (M=Fe/Al, L=pyr), with Coordinatively Unsaturated Metal Site for CO2 Separation from Flue Gas Composition in presence of Humidity by Advanced Computational Methods. Dalton Transactions 2021,50, 466 – 471, DOI:10.1039/D0DT03769A, HOT ARTICLE 

5.Nilanjan Seal, Athulya S. Palakkal, Manpreet Singh, Ranadip Goswami, Renjith S. Pillai, and Subhadip Neogi, Chemically Robust and Bifunctional Co(II)-Framework for Trace Detection of Assorted Organo-Toxins and Highly Cooperative deacetalization-Knoevenagel Condensation with Pore-Fitting Induced Size-Selectivity, ACS Applied Materials and Interfaces 2021, 13, 28378-28389. DOI: 10.1021/acsami.1c07273.

4. Manpreet Singh, Athulya S. Palakkal, Renjith S. Pillai, and Subhadip Neogi, N-Functionality actuated improved CO2 adsorption and turn-on detection of organo-toxins with guest-induced fluorescence modulation in isostructural diamondoid MOFs, Journal of Materials Chemistry C 2021, 9, 7142-7153. DOI: 10.1039/D1TC01123E. Top 10% highly cited RSC works 

3.Rajesh. Das, T. Ezhil, Athulya S. Palakkal, D. Muthukumar, Renjith S. Pillai, C. M. Nagaraja, Efficient Chemical Fixation of CO2 from Air under Environment-Friendly Co-catalyst and Solvent-free Ambient Conditions. Journal of Material Chemistry A 2021,9, 23127-23139. DOI:10.1039/D1TA05138E Top 10% highly cited RSC works 

2. Athulya S. Palakkal, Renjith S. Pillai, Tuning the Ultra-Micropore Size of Fluorinated MOFs (MF6-L-Ni) for CO2 Capture from Flue Gases by Advanced Computational Methods. Journal of Physical Chemistry C 2020, 124, 3116975-16989. DOI: 10.1021/acs.jpcc.0c03633

1.Jintu Francis Kurisingal, Yadagiri Rachuri, Athulya S. Palakkal, Renjith S. Pillai, Yunjang Gu, and Dae-Won Park, Water-tolerant DUT-series metal-organic frameworks: A theoretical experimental study for the chemical fixation of CO2 and catalytic transfer hydrogenation of ethyl levulinate to γ-valerolactone, ACS Applied material and Interface 2019, 8, 5081-5090. DOI:10.1021/acsami.9b16834