Debdutta Chakraborty

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Publications (36)

• In-silico identification of a Doxorubicin alternative with reduced cardiotoxicity informed by LLM-assisted modeling
  Journal of Molecular Graphics and Modelling 2026 DOI: 10.1016/j.jmgm.2025.109217
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• Multi-Objective Optimization of Conceptual DFT Reactivity Descriptors in Open-Shell Radicals by Reinforcement Learning
  Journal of Chemical Theory and Computation 2026 DOI: 10.1021/acs.jctc.6c00105
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• SN2′-Type Alkylation of gem-Dichlorocyclobutenones with Organotrifluoroborates Enabled by Organophotoredox Catalysis
  Organic Letters 2025 DOI: 10.1021/acs.orglett.5c04506
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• Computational Study on the Kinetics and Mechanism of Mn‐PNP Pincer Complex Catalyzed Addition Reaction Between Benzyl Cyanide and Cinnamonitrile
  Journal of Computational Chemistry 2025 DOI: 10.1002/jcc.70209
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• Machine Learning Prediction of Physicochemical Properties in Lithium‐Ion Battery Electrolytes With Active Learning Applied to Graph Neural Networks
  Journal of Computational Chemistry 2025 DOI: 10.1002/jcc.70009
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• On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes
  Physical Chemistry Chemical Physics 2025 DOI: 10.1039/D5CP03165F
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• β-d-Glucopyranose – Silver+ (1:1) complex assisted aromaticity involving electron deficient X3 (X=Be, Mg) core
  Inorganica Chimica Acta 2024 DOI: 10.1016/j.ica.2024.122313
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• A Conceptual DFT Analysis of Mechanochemical Processes
  Electron Density 2024 DOI: 10.1002/9781394217656.ch19
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• Optical response properties of some metal cluster supported host-guest systems
  Atomic Clusters with Unusual Structure, Bonding and Reactivity 2023 DOI: 10.1016/b978-0-12-822943-9.00015-2
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• Principles of Catalysis
  Metal Phosphates and Phosphonates 2023 DOI: 10.1007/978-3-031-27062-8_6
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