Computational Material Science and Biomaterials Lab (CMatLaB) 

RECENT NEWS

• Congratulations, Pintu, on your first published paper! Title: Vapor–liquid equilibrium of water with the machine-learned ML-BOP model (Oct. 15, 2025)

• Duranta joined our group as a PhD student. Welcome Duranta! (July, 2025)

• Our Collaborative work was published in RSC Medicinal Chemistry!!, Title: "Photoresponsive prodrug for regulated inhibition of indoleamine 2,3-dioxygenase 1 enzyme activity" Congrats Adyasa! (May 9, 2025)

• New preprint in ChemRxiv, Title: "Barrierless Crystallization in Glassy Precursors Drives Zeolite Formation" (March 20, 2025)

• Adyasa presented a poster about her work on ionic liquid-water mixture at our In-house Symposium Celebrating 30 years of Chemistry (March. 8, 2025) 

Selected Publications: 

1. "Barrierless Nucleation in Glassy Precursor Drives Zeolite Formation" Debdas Dhabal, Suvo Banik, Andressa A. Bertolazzo, Henry Chan,  Subramanian K. R. S. Sankaranarayanan, and Valeria Molinero, Proc. Natl. Acad. Sci. USA, 122, e2506679122 (2025) 

2. "Facilitating Electrochemical Overall Water Splitting Through Tailoring Halloysite Nanoclay-Based Nanoarchitectonics of Inonic Environment and Gas-Bubble Wettability " Debdas Dhabal, Jaysri Das, Vedant Phad, Debopriya Saha, Sayonti Dutta, Debdas Dhabal*, Uttam Manna*, Adv. Mat. , XX, e15325 (2025)

3. "Medium-density Amorphous Ice Unveils Shear Rate as a New Dimension in Water's Phase Diagram" Ingrid de Almeida Ribeiro, Debdas Dhabal, Rajat Kumar, Suvo Banik, Subramanian K. R. S. Sankaranarayanan, and Valeria Molinero, Proc. Natl. Acad. Sci. USA, 121, e2414444121 (2024), featured in the news: Phys.org and @theU.

4. "Liquid-liquid Transition and Ice Crystallization in a Machine-learned Coarse-grained Water Model" Debdas Dhabal, Rajat Kumar, and Valeria Molinero, Proc. Natl. Acad. Sci. USA, 121, e2322853121 (2024), featured in the news: Quantamagazine.

5. "What is the Smallest Zeolite that Could be Synthesized?" Debdas Dhabal, Andressa A. Bertolazzo, and Valeria Molinero, Angew. Chem. Int. Ed., 61, e202205095 (2022), featured in the news: ChemistryViews, EurekAlert, and nanowerk

6. "Polymorph Selection in Zeolite Synthesis Occurs after Nucleation" Andressa A. Bertolazzo#, Debdas Dhabal#, and Valeria Molinero, J. Phys. Chem. Lett., 13, 977-981 (2022) #Equal first author 

7. "CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment" Suvo Banik, Debdas Dhabal, Henry Chan, Sukriti Manna, Mathew Cherukara, Valeria Molinero, and Subramanian KRS Shankaranarayanan, npJ Comp. Mat., 9, 23, (2023)

8. "Stability and Metastability of Liquid Water in a Machine-learned Coarse-grained Model with Short-range Interactions" Debdas Dhabal, Subramanian KRS Shankaranarayanan, and Valeria Molinero J. Phys. Chem. B. 126, 9881-9892, (2022)

9. "Molecular Simulation of Osmometry in Aqueous Solution of BMIMCl Ionic Liquid: A Potential Route to Forcefield Parameterization of Liquid Mixtures" Debdas Dhabal*, Tanmoy Patra,  Phys. Chem. Chem. Phys. 22, 28325-28338  (2020)

10. “Triplet Correlations Dominate the Transition from Simple to Tetrahedral Liquids” Murari Singh, Debdas Dhabal, Andrew Huy Nguyen, Valeria Molinero, and Charusita Chakravarty, Phys. Rev. Lett. 112, 147801 (2014)