Topics of current interest:
- Computational exploration of Prebiotic reactions.[1-4]
- Structural evolution of atomic and nanoclusters.[5-7]
- Software development for automated identification of: a) reaction paths[1], and complex structures[5].
- Developing automated workflows to study complex reactions.[8]
References
-
“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
-
“Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search” Surajit Nandi, Debankur Bhattacharyya, Anakuthil Anoop Chemistry - A European Journal 2018, 24 (19) pp 4885
-
“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
-
“Potential Prebiotic Pathways in Extraterrestrial Atmosphere: A Computational Exploration of HCN and NH3 Reactions”, Sunanda Panda, Anakuthil Anoop, ACS Earth and Space Chemistry, 2024, 8, 2, 348–360 , DOI:10.1021/acsearthspacechem.3c00321
-
“A Global Optimizer for Nanoclusters” , Maya Khatun, Rajat Shubhro Majumdar, Anakuthil Anoop Frontiers in Chemistry 2019, 644
-
“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
-
“Performance of Density Functionals and Semiempirical 3c Methods for Small Gold–Thiolate Clusters” Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, and Anakuthil Anoop The Journal of Physical Chemistry A, 2023, 127, 10, 2242–2257. DOI: 10.1021/acs.jpca.2c07561
-
“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