| Self energy and excitonic effect in (un) doped TiO 2 anatase: a comparative study of hybrid DFT, GW and BSE to explore optical properties P Basera, S Saini, S Bhattacharya Journal of Materials Chemistry C 7 (45), 14284-14293, 2019 | 30 | 2019 |
| Reducing lead toxicity in the methylammonium lead halide : Why Sn substitution should be preferred to Pb vacancy for optimum solar cell efficiency P Basera, M Kumar, S Saini, S Bhattacharya Physical Review B 101 (5), 054108, 2020 | 26 | 2020 |
| Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO3 M Kumar, P Basera, S Saini, S Bhattacharya The Journal of Physical Chemistry C 124 (19), 10272-10279, 2020 | 25 | 2020 |
| Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study P Basera, S Saini, E Arora, A Singh, M Kumar, S Bhattacharya Scientific reports 9 (1), 11427, 2019 | 15 | 2019 |
| Electronic effect in a ruthenium catalyst designed in nanoporous N-functionalized carbon for efficient hydrogenation of heteroarenes D Chandra, S Saini, S Bhattacharya, A Bhaumik, K Kamata, M Hara ACS Applied Materials & Interfaces 12 (47), 52668-52677, 2020 | 13 | 2020 |
| Oxygen vacancy mediated cubic phase stabilization at room temperature in pure nano-crystalline zirconia films: a combined experimental and first-principles based investigation P Kalita, S Saini, P Rajput, SN Jha, D Bhattacharyya, S Ojha, DK Avasthi, ... Physical Chemistry Chemical Physics 21 (40), 22482-22490, 2019 | 12 | 2019 |
| Insights into enhanced stability and activity of silica modified SiC supported iron oxide catalyst in sulfuric acid decomposition S Pathak, S Saini, K Kondamudi, S Upadhyayula, S Bhattacharya Applied Catalysis B: Environmental 284, 119613, 2021 | 11 | 2021 |
| Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures S Saini, D Sarker, P Basera, SV Levchenko, LM Ghiringhelli, ... The Journal of Physical Chemistry C 122 (29), 16788-16794, 2018 | 10 | 2018 |
| Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH4 E Arora, S Saini, P Basera, M Kumar, A Singh, S Bhattacharya The Journal of Physical Chemistry C 123 (1), 62-69, 2018 | 9 | 2018 |
| Theoretical insights of codoping to modulate electronic structure of and for enhanced photocatalytic efficiency M Kumar, P Basera, S Saini, S Bhattacharya Scientific Reports 10 (1), 15372, 2020 | 8 | 2020 |
| Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys S Saini, J Halldin Stenlid, F Abild-Pedersen npj Computational Materials 8 (1), 163, 2022 | 6 | 2022 |
| Unravelling the reactivity of metastable molybdenum carbide nanoclusters in the C–H bond activation of methane, ethane and ethylene S Balyan, S Saini, TS Khan, KK Pant, P Gupta, S Bhattacharya, MA Haider Nanoscale 13 (8), 4451-4466, 2021 | 6 | 2021 |
| Importance of Many-Body Dispersion in the Stability of Vacancies and Antisites in Free-Standing Monolayer of MoS2 from First-Principles Approaches A Singh, P Basera, S Saini, M Kumar, S Bhattacharya The Journal of Physical Chemistry C 124 (2), 1390-1397, 2019 | 6 | 2019 |
| Importance of Many-Body Dispersion in the Stability of Vacancies and Antisites in Free-Standing Monolayer of MoS2 from First-Principles Approaches A Singh, P Basera, S Saini, M Kumar, S Bhattacharya The Journal of Physical Chemistry C 124 (2), 1390-1397, 2019 | 6 | 2019 |
| Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TM x Mg y O z]+/0/–Clusters at Realistic Conditions: A Hybrid DFT and ab Initio … S Saini, P Basera, E Arora, S Bhattacharya The Journal of Physical Chemistry C 123 (25), 15495-15502, 2019 | 4 | 2019 |
| Designing clusters for efficient catalytic activity at a realistic condition from first-principles simulation S Saini IIT Delhi, 2020 | 1 | 2020 |
| Designing clusters for efficient catalytic activity at a realistic condition from first-principles simulation S Saini IIT Delhi, 2020 | 1 | 2020 |
| A Theoretical Framework for Rapid Screening of Novel Multi-Metallic Alloy Catalysts S Saini, JH Stenlid, F Abild-Pedersen 2022 AIChE Annual Meeting, 2022 | | 2022 |
| Electronic Structure Methods to Discover Low-Cost Catalytic Materials for Sustainable Energy Development S Saini 2022 AIChE Annual Meeting, 2022 | | 2022 |
| Role of Metastable Active Sites in CH Bond Activation of C1 and C2 Molecules S Balyan, S Saini, TS Khan, KK Pant, P Gupta, S Bhattacharya, MA Haider 2021 AIChE Annual Meeting, 2021 | | 2021 |
Saswata BhattacharyaAssociate Professor, Department of Physics, Indian Institute of Technology Delhi, Hauz KhasVerified email at physics.iitd.ac.in
