Computational Material Science and Biomaterials Lab
RECENT POSTS
Attended the first YoungCAS meeting in Centre for Advanced Studies, Oslo Norway led by Dr. Sigbjorn L. Bore (Jan 8-12, 2024).
New preprint in ChemRxiv, Title: "Liquid-Liquid Transition in a Machine-Learned Coarse grained Water Model" (Dec 26, 2023)
Joined as an "Assistant Professor in the Department of Chemistry, at IIT Guwahati" (Sept 15, 2023)
Published in npj Comp. Materials, Title: "Multi-Reward Reinforcement Learning Based Development of Inter-atomic Potential Models for Silica" (July 28, 2023)
Published in JPCB, Title: "Kinetics and Mechanisms of Pressure-induced Ice Amorphization and Polyamorphic Transitions in a Machine-learned Coarse-Grained Water Model" (March 15, 2023)
Selected Publications:
"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
"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
"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)
"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)
"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)
"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)
“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)
