| Density functional theory estimate of halide perovskite band gap: When spin orbit coupling helps T Das, G Di Liberto, G Pacchioni The Journal of Physical Chemistry C 126 (4), 2184-2198, 2022 | 96 | 2022 |
| Manipulating the mechanical properties of MXene: Effect of substitutional doping P Chakraborty, T Das, D Nafday, L Boeri, T Saha-Dasgupta Physical Review B 95 (18), 184106, 2017 | 94 | 2017 |
| Photocatalytic Activation and Reduction of CO2 to CH4 over Single Phase Nano Cu3SnS4: A Combined Experimental and Theoretical Study N Sharma, T Das, S Kumar, R Bhosale, M Kabir, S Ogale ACS Applied Energy Materials 2 (8), 5677-5685, 2019 | 70 | 2019 |
| Structural and electronic properties of bulk and ultrathin layers of V2O5 and MoO3 T Das, S Tosoni, G Pacchioni Computational Materials Science 163, 230-240, 2019 | 58 | 2019 |
| Band gap of 3D metal oxides and quasi-2D materials from hybrid density functional theory: are dielectric-dependent functionals superior? T Das, G Di Liberto, S Tosoni, G Pacchioni Journal of chemical theory and computation 15 (11), 6294-6312, 2019 | 55 | 2019 |
| Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material T Das, X Rocquefelte, R Laskowski, L Lajaunie, S Jobic, P Blaha, ... Chemistry of Materials 29 (8), 3380-3386, 2017 | 54 | 2017 |
| Unravelling the origin of the giant Zn deficiency in wurtzite type ZnO nanoparticles A Renaud, L Cario, X Rocquefelte, P Deniard, E Gautron, E Faulques, ... Scientific reports 5 (1), 12914, 2015 | 30 | 2015 |
| Properties at the interface of graphene and MXene P Paul, P Chakraborty, T Das, D Nafday, T Saha-Dasgupta Physical Review B 96 (3), 035435, 2017 | 28 | 2017 |
| 1.15 MXene: A New Trend in 2D Materials Science P Chakraborty, T Das, T Saha-Dasgupta Comprehensive Nanoscience and Nanotechnology 319, 2019 | 25 | 2019 |
| Thermochemical stability, and electronic and dielectric properties of Janus bismuth oxyhalide BiOX (X= Cl, Br, I) monolayers T Das, S Datta Nanoscale Advances 2 (3), 1090-1104, 2020 | 24 | 2020 |
| A combined experimental and computational study of gas sensing by Cu3SnS4 nanoparticulate film: high selectivity, stability, and reversibility for room temperature H2S sensing M Thripuranthaka, N Sharma, T Das, S Varhade, SS Badadhe, MO Thotiyl, ... Adv. Mater. Interfaces 5, 1701492, 2018 | 24 | 2018 |
| Ab initio positioning of the valence and conduction bands of bulk photocatalysts: proposition of absolute reference energy T Das, X Rocquefelte, S Jobic The Journal of Physical Chemistry C 124 (36), 19426-19434, 2020 | 23 | 2020 |
| Layered oxides as cathode materials for beyond-Li batteries: A computational study of Ca and Al intercalation in bulk V2O5 and MoO3 T Das, S Tosoni, G Pacchioni Computational Materials Science 191, 110324, 2021 | 22 | 2021 |
| Impact of bi-axial strain on the structural, electronic and optical properties of photo-catalytic bulk bismuth oxyhalides S Dutta, T Das, S Datta Physical Chemistry Chemical Physics 20 (1), 103-111, 2018 | 22 | 2018 |
| Strong Electron Hybridization and Fermi-to-Non-Fermi Liquid Transition in LaCu3Ir4O12 MR Li, M Retuerto, Z Deng, T Sarkar, J Sánchez-Benítez, MC Croft, ... Chemistry of Materials 27 (1), 211-217, 2015 | 18 | 2015 |
| First‐principles prediction of Si‐doped Fe carbide as one of the possible constituents of Earth's inner core T Das, S Chatterjee, S Ghosh, T Saha‐Dasgupta Geophysical Research Letters 44 (17), 8776-8784, 2017 | 14 | 2017 |
| Crystal structure of monoclinic hafnia (HfO2) revisited with synchrotron X-ray, neutron diffraction and first-principles calculations S Pathak, P Das, T Das, G Mandal, B Joseph, M Sahu, SD Kaushik, ... Acta Crystallographica Section C: Structural Chemistry 76 (11), 1034-1042, 2020 | 11 | 2020 |
| Few-Layer SrRu2O6 Nanosheets as Non-Van der Waals Honeycomb Antiferromagnets: Implications for Two-Dimensional Spintronics S Homkar, B Chand, SS Rajput, S Gorantla, T Das, R Babar, S Patil, ... ACS Applied Nano Materials 4 (9), 9313-9321, 2021 | 8 | 2021 |
| Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films T Das, S Tosoni, G Pacchioni The Journal of Chemical Physics 154 (13), 2021 | 8 | 2021 |
| Spin-state transition in unstrained & strained ultra-thin BiCoO 3 films T Das, T Saha-Dasgupta Dalton Transactions 44 (23), 10882-10887, 2015 | 8 | 2015 |
