Publications

1. Kuheli Deb, Saurav Paul, Sumit Sutradhar & Sudip Choudhury : “Alkoxybenzoyl-containing Tetraphenylethylene-based aggregation-induced emissive compound: Synthesis, mechanofluorochromism, doping study and thermo-responsive luminescence” | Journal of Molecular Modeling [2025]
   DOI : https://doi.org/10.1016/j.molstruc.2025.142764
   
   
2. Baharul Islam Laskar & Pradeep Kumar Shukla : “Can pristine/modified graphene repair N7-methylated guanine lesions? A DFT study” | Journal of Molecular Modeling [2025]
   DOI : https://doi.org/10.1007/s00894-025-06419-3
   
   
3. Amit Ramchiary, Bibekananda Rabha, Asitbaran Barik, Debarun Sen & Paritosh Mondal : “Encapsulation of inert gas on Sc-decorated Si₁₂C₁₂ heterofullerene for reversible hydrogen storage: A first-principles investigation” | International Journal of Hydrogen Energy [2025]
   DOI : https://doi.org/10.1016/j.ijhydene.2025.02.465
   
   
4. Seram Rebika Devi & B. Indrajit Sharma : “First-principles calculation for electronic, optical and transport properties of SnTe: A DFT study with different exchange-correlation potentials” | Physica B: Condensed Matter [2025]
   DOI : https://doi.org/10.1016/j.physb.2025.417008
   
   
5. Seram Rebika Devi & B. Indrajit Sharma : “Comprehensive analysis of structural and elastic properties of SnTe: insights from LDA, GGA and PBEsol calculations with density functional theory” | Journal of the Korean Physical Society [2025]
   DOI : https://doi.org/10.1007/s40042-025-01310-z
   
   
6. Burhan Ahmed, S Rebika Devi & B Indrajit Sharma : “DFT study with van der Waals interactions of surface state electronic properties of As-doped Bi₂Se₃ topological insulator” | Interactions [2025]
   DOI : https://doi.org/10.1007/s10751-024-02231-2
   
   
7. Baharul Islam Laskar & Pradeep Kumar Shukla : “Potential of graphene as an adsorbent for HSSS· radical – A DFT investigation” | Physica B: Condensed Matter [2024]
   DOI : https://doi.org/10.1016/j.physb.2024.416428
   
   
8. Seram Rebika Devi, Burhan Ahmed & B. Indrajit Sharma : “Density functional study of structural and optoelectronic properties of SnTe: rocksalt and orthorhombic phases” | Interactions [2024]
   DOI : https://doi.org/10.1007/s10751-024-02203-6