Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation. - Nishamol Kuriakose; Kumar Vanka (J. Comput. Chem., 2015)

The developmental and inflammatory disease target protein ADAM17 is vulnerable to off-target interaction by the drug eltrombopag: Insights from molecular modeling. - Shahid Puthiyottil; Deepthi Jose; Nishamol Kuriakose; Tom Skaria (Comput. Biol. Medicine, 2025)

Inverse Design of Inorganic Compounds with Generative AI. - Hannes Kneiding; Lucía Morán-González; Nishamol Kuriakose; Ainara Nova; David Balcells (CoRR, 2026)