biblio
Found 8 results
Filters: Author is Krishnamurty, Sailaja and Keyword is Density functional theory [Clear All Filters]
, “First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32”, Catalysis Today, vol. 198, no. 1, pp. 106-109, 2012.
, “DFT based assay for tailor-made terpyridine ligand-metal complexation properties”, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.
, “Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches”, Journal of Hazardous Materials, vol. 388, p. 121755, 2020.
, “Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction”, Journal of Alloys and Compounds, vol. 898, p. 162853, 2022.
, “Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study”, Applied Surface Science, vol. 619, p. 156745, 2023.
, “Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study”, Computational and Theoretical Chemistry, vol. 1239, p. 114762, 2024.
, “Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study”, Journal of Energy Storage, vol. 84, 2024.
, “Ultra-small Au nanoclusters with tailored photoluminescence properties using modified thiol ligands: a computational and experimental demonstration”, Particle & Particle Systems Characterization, vol. 41, no. 10, 2024.