Publications

| 2025 |

27. Rethinking the Evidence for a Liquid–Liquid Transition in Water: What Decompression Experiments Really Reveal

Rajat Kumar, Ingrid de Almeida Ribeiro, Debdas Dhabal, and Valeria Molinero ChemRxiv, (2025)

26. Vapor-liquid Equilibrium of Water with the Machine-learned ML-BOP Model

Pintu Kumar and Debdas Dhabal*, J. Chem. Phys., 163, 154704 (2025)

25. Photoresponsive prodrug for regulated inhibition of indoleamine 2,3-dioxygenase 1 enzyme activity

Niku Moni Das, BiswaMohan Prusty, Adyasa Sahoo, Priyanka Mazumder, Suravi Chauhan, Gunanka Hazarika, Sachin Kumar, Debdas Dhabal* and Debasis Manna*, RSC Medicinal Chemistry, 16, 3240-3250 (2025)

24. Barrierless Crystallization in Glassy Precursors Drives Zeolite Formation

Debdas Dhabal, Suvo Banik, Andressa Bertolazzo, Henry Chan, Subramanian Sankaranarayanan, and Valeria Molinero, ChemRxiv, (2025)

23. Coupled Solvent Dynamics and Protein Dynamics Help Drive Functional Deferences in Exon-19 Deletion Mutants in the Epidermal Growth Factor Receptor (EGFR/ErbBI/HERI) Kinase Domain

Keshav Patil, Kumar D. Ashtekar, Yuko Tsutsui, Debdas Dhabal*, Krishna Suresh, Mark A. Lemon, and Ravi Radhakrishnan*, BioRxiv, (2024)

| 2024 |

22. Medium Density Amorphous Ice Unveils Shear Rate a New Dimension in Water's Phase Diagram

I de Almeida Ribeiro, Debdas Dhabal, Rajat Kumar, Suvo Banik, Subramanian KRS Sankaranayanan, and Valeria Molinero, Proc. Natl. Acad. Sci. U. S. A., 121, e2414444121 (2024)

This article is featured in the news

Phys.org: https://phys.org/news/2025-02-frontiers-frozen-simulations-effects-medium.html

@theU: https://attheu.utah.edu/science-technology/exploring-the-frontiers-of-frozen-water/

21. 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. U. S. A., 121, e2322853121 (2024)

This article is featured in the science news

Quantamegazine: https://www.quantamagazine.org/the-enduring-mystery-of-how-water-freezes-20240617/

| 2023 |

20. Multi-Reward Reinforcement Learning Based Development of Inter-atomic Potential Models for Silica

Aditya Koneru, Henry Chan, Sukriti Manna, Troy D. Loeffler, Debdas Dhabal, Andressa A Bertolazzo, Valeria Molinero, and Subramanian KRS Sankaranarayanan npJ Comp. Mat., 9, 125 (2023)

19. Kinetics and Mechanisms of Pressure-induced Ice Amorphization and Polyamorphic Transitions in a Machine-learned Coarse-Grained Water Model

Debdas Dhabal, and Valeria Molinero J. Phys. Chem. B., 127, 2847-2862 (2023)

18. 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)

| 2022 |

17. 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)

16. What is the Smallest Zeolite that Could be Synthesized?

Debdas Dhabal, Andressa A. Bertolazzo, and Valeria Molinero, Angew. Chem. Int. Ed., 61, e202205095 (2022)

This article is featured in the news

ChemistryViews: https://www.chemistryviews.org/synthesizing-the-smallest-possible-zeolite/

EurekAlert: https://www.eurekalert.org/news-releases/951593

nanowerk: https://www.nanowerk.com/nanotechnology-news2/newsid=60538.php

15. Unstable and Metastable Mesophases Can Assist in the Nucleation of Porous Crystals

Andressa A. Bertolazzo, Debdas Dhabal, Laura Lopes, Samantha Walker and Valeria Molinero, J. Phys. Chem. C., 126, 3776-3786 (2022)

14. 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

| 2021 |

13. Coarse-grained Model for the Hydrothermal Synthesis of Zeolites

Debdas Dhabal, Andressa A. Bertolazzo and Valeria Molinero, J. Phys. Chem. C, 125, 26857-26868 (2021)

12. Characterizing the Interplay between Polymer Solvation and Conformation

Debdas Dhabal, Zhitong Ziang, Akash Pallath and Amish .J. Patel, J. Phys. Chem. B, 125, 5434–5442 (2021)

| 2020 |

11. 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)

| 2017 |

10. Molecular Dynamics Study of Nanoscale Organization and Hydrogen Bonding in Binary Mixtures of Butylammonium Nitrate Ionic Liquid and Primary Alcohols

Gourav Srivastav, Aditya Gupta, Aman Rastogi, Debdas Dhabal, and Hemant K. Kashyap, J. Chem. Phys. 146, 064503 (2017)

9. Structural Investigation of Room-temperature Ionic Liquids and High-temperature Ionic melts Using Triplet Correlation Function

Debdas Dhabal, Aditya Gupta and Hemant K. Kashyap, J. Chem. Phys. 146, 094503 (2017)

8. Probing the Triplet Correlation Function in Liquid water by Experiments and Molecular Simulations

Debdas Dhabal*, Kjartan T. Wikfeldt, Lawrie B. Skinner, Charusita Chakravarty and Hemant K. Kashyap, Phys. Chem. Chem. Phys. 19, 3265-3278 (2017)

| 2016 |

7. Comparison of Liquid-state Anomalies in Stillinger-Weber Model of Water, Silicon and Germanium

Debdas Dhabal, Charusita Chakravarty, Valeria Molinero and Hemant K. Kashyap, J. Chem. Phys. 145, 214502 (2016)

6. Pressure-dependent morphology of trihexyl(tetradecyl)-phosphonium ionic liquids: A molecular dynamics study

Shobha Sharma, Aditya Gupta, Debdas Dhabal and Hemant K. Kashyap, J. Chem. Phys. 145, 134506 (2016).

| 2015 |

5. Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

Debdas Dhabal, Andrew Huy Ngyen, Murari Singh, Prabir Khatua, Valeria Molinero, Sanjoy Bandyopadhyaya, and Charusita Chakravarty, J. Chem. Phys. 143, 164512(2015)

| 2014 |

4. Triplet Correlation Functions in Liquid Water

Debdas Dhabal, Murari Singh, Kjartan Thor Wikfeldt, and Charusita Chakravarty, J. Chem. Phys. 141, 174504 (2014).

3. 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)

| 2012 |

2. Water and Other Tetrahedral Liquids: Order, Anomalies and Solvation

B. Shadrack Jabes, Divya Nayar, Debdas Dhabal, Valeria Molinero and Charusita Chakravarty, J. Phys:. Cond. Matt. 24, 284116 (2012)

1. Structural Correlations and Cooperative Dynamics in Supercooled Liquids

Murari Singh, Manish Agarwal, Debdas Dhabal, and Charusita Chakravarty, J. Chem. Phys. 137, 024508 (2012).

*indicates me as a corresponding author

Page updated

Google Sites

Report abuse