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Journal of Molecular Graphics & Modelling|November 12, 2025
In-silico identification of a Doxorubicin alternative with reduced cardiotoxicity informed by LLM-assisted modelingDebojyoti Das, Debdutta ChakrabortyJournal of Computational Chemistry|December 26, 2024
Machine Learning Prediction of Physicochemical Properties in Lithium-Ion Battery Electrolytes With Active Learning Applied to Graph Neural NetworksDebojyoti Das, Debdutta ChakrabortyJournal of Computational Chemistry|August 12, 2025
Computational Study on the Kinetics and Mechanism of Mn-PNP Pincer Complex Catalyzed Addition Reaction Between Benzyl Cyanide and CinnamonitrileVisuwesh Muthukumar, Debdutta ChakrabortyPhysical Chemistry Chemical Physics : PCCP|November 5, 2025
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakesVisuwesh Muthukumar, Debdutta ChakrabortyThe Journal of Physical Chemistry. A|March 23, 2019
Bonding, Reactivity, and Dynamics in Confined SystemsDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|November 7, 2017
Host-guest interactions between octa acid and cations/nucleobasesDebdutta Chakraborty, Pratim Kumar ChattarajPhysical Chemistry Chemical Physics : PCCP|June 28, 2016
Optical response and gas sequestration properties of metal cluster supported graphene nanoflakesDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Physics. Condensed Matter : an Institute of Physics Journal|August 16, 2017
Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic propertiesDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|November 3, 2017
Reactions involving some gas molecules through sequestration on Al<sub>12</sub> Be cluster: An electron density based studyDebdutta Chakraborty, Pratim Kumar ChattarajThe Journal of Physical Chemistry. A|March 4, 2015
In quest of a superhalogen supported covalent bond involving a noble gas atomDebdutta Chakraborty, Pratim Kumar ChattarajPageof 3