My research in Computational Chemistry is centered on exploring unknown reactions and modeling nanoclusters and nanoalloys. This field is pivotal as it provides a deeper understanding of reaction mechanisms and advances material science and chemistry.
Our team has successfully developed automated workflows for investigating unknown reactions, which have been effectively applied to explore prebiotic reactions. Additionally, we have created workflows to model atomic nanoclusters and mixed-element clusters. These innovations have been instrumental in understanding trends in properties as a function of size.
To broaden the scope and influence of computational chemistry, we are developing open-source software. This initiative is aimed at streamlining and enhancing research in the field, allowing for more efficient and in-depth exploration.
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Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters Khatun M., Paul S., Roy S., Dey S., Anoop A. By Journal of Physical Chemistry A 127 2242-2257 (2023)
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Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN Eliot Boulanger, Anakuthil Anoop, Dana Nachtigallova, Walter Thiel, Mario Barbatti By Angewandte Chemie International Edition 52 - (2013)
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Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study Roy S., Anoop A. By Journal of Physical Chemistry A 126 8562-8576 (2022)
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Significance of Conformational Analysis in the Computational Studies of the reactions in a Flexible Substrate: Tandem C-C Coupling and C-H Activation Reaction of a Diene Ayyappan A., Rao D. Y. By Journal of Physical Chemistry C 124 582-593 (2020)
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A Global Optimizer for Nanoclusters Khatun M., Majumdar R. S., Ayyappan A. By Frontiers in Chemistry 7 644-644 (2019)
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Density Functional Theory Study on the Formation of the Active Catalysts in Palladium Catalysed Reactions Rao D. Y., Ayyappan A. By Journal of Indian Chemical Society 96 909-919 (2019)
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Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search Ayyappan A., Nandi S. , Bhattacharyya D. By Chemistry - A European Journal 24 4885-4894 (2018)
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Does the Mechanism of the Garratt-Braverman Cyclization Differ with Substrates? A Computational Study on Bispropargyl Sulfones, Sulfides, Ethers, Amines and Methanes Jana S., Anoop A. By Journal of Organic Chemistry 81 7411-7418 (2016)
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Viability of Aromatic All-Pnictogen Anions Mandal S., Nandi S. , Ayyappan A. , Chattaraj P. K. By Phys. Chem. Chem. Phys. 18 11738-11745 (2016)
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Effect of π-π Interaction in Bergman cyclisation Jana S., Ayyappan A. By Physical Chemistry Chemical Physics - (2015)
- Co-Principal Investigator
Ph. D. Students
Arpita Poddar
Area of Research: Computational Quantum Chemistry
Bhrigu Chakraborty
Area of Research: Computational Chemistry
Himangshu Mondal
Area of Research: Theoretical Chemistry
Lazumla Tshering Sherpa
Area of Research: Computational Chemistry
Moumita Banerjee
Area of Research: Physical Inorganic Chemistry involving Functional Inorganic Materials
Pratik Sarkar
Area of Research: Computational Chemistry
Sandip Giri
Area of Research: Computational Chemistry
Sayan Paul
Area of Research: Computational Chemistry
Subhasis Dey
Area of Research: Synthetic Coordination Chemistry and Catalysis
Sunanda Panda
Area of Research: Computational Chemistry
