Topics of current interest:
- Computational exploration of Prebiotic reactions.[1-3]
- Structural evolution of atomic and nanoclusters.[4-5]
- Software development for automated identification of: a) reaction paths[1], and complex structures[4].
- Developing automated workflows to study complex reactions.[6]
References
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“A tabu-search based strategy for modeling molecular aggregates and binary reactions” Surajit Nandi, Suzanne R. McAnanama-Brereton, Mark Paul Waller, Anakuthil Anoop Computational and Theoretical Chemistry 2017, 1111, 69-81
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“Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search” Surajit Nandi, Debankur Bhattacharyya, Anakuthil Anoop Chemistry - A European Journal 2018, 24 (19) pp 4885
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“Exploring the Chemical Space of C2H3NO Isomers and Bimolecular Reactions with Hydrogen Cyanide and Formaldehyde: Insights into the Emergence of Life”, Sunanda Panda, Ayusman Chiranjibi, Devesh Awasthi, Subhas Ghosal, and Anakuthil Anoop, ACS Earth and Space Chemistry, DOI: 10.1021/acsearthspacechem.3c00113
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“A Global Optimizer for Nanoclusters” , Maya Khatun, Rajat Shubhro Majumdar, Anakuthil Anoop Frontiers in Chemistry 2019, 644
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“Nanoclusters and Nanoalloys of Group 13 Elements (B, Al, and Ga): Benchmarking of Methods and Analysis of their Structures and Energies”, Maya Khatun, Pratik Sarkar, Sunanda Panda, Lazumla T. Sherpa, and Anakuthil Anoop Physical Chemistry Chemical Physics, 2023, 25, 19986 - 20000 DOI: 10.1039/D2CP05833B
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“Insights into the Active Catalyst Formation from Di-nuclear Palladium Acetate in Pd Catalyzed Coupling Reactions : A DFT study”" Saikat Roy, Anakuthil Anoop The Journal of Physical Chemistry A, 2022, 126, 46, 8562–8576 DOI: 10.1021/acs.jpca.2c03762