Home > Academics > Academic Units > Faculty of Sciences (FoS) > Chemistry > Anoop Ayyappan
Associate Professor
Chemistry
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.
Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters by Khatun M., Paul S., Roy S., Dey S., Anoop A. Journal of Physical Chemistry A 127 2242-2257 (2023)
Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study by Roy S., Anoop A. Journal of Physical Chemistry A 126 8562-8576 (2022)
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 by Ayyappan A., Rao D. Y. Journal of Physical Chemistry C 124 582-593 (2020)
A Global Optimizer for Nanoclusters by Khatun M., Majumdar R. S., Ayyappan A. Frontiers in Chemistry 7 644-644 (2019)
Density Functional Theory Study on the Formation of the Active Catalysts in Palladium Catalysed Reactions by Rao D. Y., Ayyappan A. Journal of Indian Chemical Society 96 909-919 (2019)
Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search by Ayyappan A., Nandi S. , Bhattacharyya D. Chemistry - A European Journal 24 4885-4894 (2018)
Does the Mechanism of the Garratt-Braverman Cyclization Differ with Substrates? A Computational Study on Bispropargyl Sulfones, Sulfides, Ethers, Amines and Methanes by Jana S., Anoop A. Journal of Organic Chemistry 81 7411-7418 (2016)
Viability of Aromatic All-Pnictogen Anions by Mandal S., Nandi S. , Ayyappan A. , Chattaraj P. K. Phys. Chem. Chem. Phys. 18 11738-11745 (2016)
Effect of π-π Interaction in Bergman cyclisation by Jana S., Ayyappan A. Physical Chemistry Chemical Physics - (2015)
Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN by Eliot Boulanger, Anakuthil Anoop, Dana Nachtigallova, Walter Thiel, Mario Barbatti Angewandte Chemie International Edition 52 - (2013)
Lazumla Tshering Sherpa
Area of Research: Computational Chemistry
Pratik Sarkar
Area of Research: Computational Chemistry
Arpita Poddar
Area of Research: Computational Quantum Chemistry
Sandip Giri
Area of Research: Computational Chemistry
Sayan Paul
Area of Research: Computational Chemistry
Bhrigu Chakraborty
Area of Research: Computational Chemistry
